Np mrd loader

Showing NP-Card for Apramide G (NP0003417)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2020-12-09 00:40:46 UTC
Updated at2021-07-15 16:46:22 UTC
NP-MRD IDNP0003417
Secondary Accession NumbersNone
Natural Product Identification
Common NameApramide G
Provided ByNPAtlasNPAtlas Logo
Description(2R)-N,2-dimethyl-N-[(1S)-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}ethyl]oct-7-ynamide belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Apramide G is found in Lyngbya majuscula. It was first documented in 2000 (PMID: 10978206). Based on a literature review very few articles have been published on (2R)-N,2-dimethyl-N-[(1S)-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}ethyl]oct-7-ynamide (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003417 (Apramide G)


  Mrv1652307012117093D          

131132  0  0  0  0            999 V2000
    7.7061    3.9954    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1646    3.1141   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.0632   -1.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0405    0.7282   -0.9141 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6191   -0.3417   -1.7663 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0446   -1.7034   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2401   -2.3389   -0.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7726   -2.4392   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   -1.8215    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3529   -1.3268    1.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805   -1.7890    1.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -1.1177    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -2.5169    0.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6269   -3.6344    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -1.9119   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -2.6747   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.7871   -0.7642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -0.5181   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.1092    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8338    0.3568    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5657    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -0.4774    0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.8257   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.0998    0.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1151    1.1890    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    2.2332    1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    1.5244   -0.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    3.0221   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    0.7765   -1.7907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7473    0.2952   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -0.2891   -2.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    0.3277   -0.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    0.8781    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -0.2144   -0.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9276    0.8851   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5301    1.9467    0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3002    0.8807   -0.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277   -0.1163   -1.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4288   -0.0220   -0.8853 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5894    1.4963   -0.9134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2215    1.9880   -0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3388    2.2208    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4407    2.2233    1.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7645    2.4542    3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0951    2.6987    3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7836    2.5736    1.8867 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.3795    0.3753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2298   -2.5194    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -1.0906    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -0.2790   -2.4261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2796    0.2865   -3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -0.8631   -3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.2430    2.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2563    0.5587    3.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -1.7261    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    1.4229    0.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7930    2.2212   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    2.2571    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    4.7706    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    1.9142   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476    2.2299   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    0.5381    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    0.8306   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7427   -0.3664   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264   -0.0195   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -1.6441   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -2.3701   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765   -3.4588   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -1.4729    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206   -3.2005    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1773   -2.7200   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564   -0.0394    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -1.2894    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.5737    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616   -3.1536   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -4.1326    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -4.3708    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -3.1970    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -1.4524   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.3611   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -0.3384   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.3168    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -2.3131    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -2.4638    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.9024   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.9081    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    3.2614   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    3.4214   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    3.4708    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.5628   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    0.9808    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    1.9096    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.1558    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -0.5632   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575    0.1897   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7319   -1.1426   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1902   -0.5459   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759   -0.3877    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8475    1.7551   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3755    1.7787   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9535    2.9191   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0259    2.4616    4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5419    2.9161    4.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018   -1.8261    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -3.5109    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159   -2.3844   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -2.6566    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797   -0.1810    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289   -1.9078    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -1.1599    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.1147   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.5752   -3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    0.7380   -4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    1.0834   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.0535   -4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.2630   -4.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.7175   -3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.0541    2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.2013    3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.3431    4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    1.6458    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -1.8130    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -2.2443    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.1628    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    1.1105    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    3.2274   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    1.7506   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    2.5093   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    3.1681    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    1.7147    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    2.7146    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 29 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 24 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 19 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 41 37  1  0  0  0  0
 46 42  1  0  0  0  0
  1 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  5 64  1  0  0  0  0
  5 65  1  0  0  0  0
  6 66  1  0  0  0  0
  6 67  1  0  0  0  0
  7 68  1  6  0  0  0
  8 69  1  0  0  0  0
  8 70  1  0  0  0  0
  8 71  1  0  0  0  0
 12 72  1  0  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 75  1  6  0  0  0
 14 76  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 18 79  1  0  0  0  0
 18 80  1  0  0  0  0
 18 81  1  0  0  0  0
 19 82  1  1  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 23 85  1  0  0  0  0
 24 86  1  6  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 28 89  1  0  0  0  0
 29 90  1  6  0  0  0
 33 91  1  0  0  0  0
 33 92  1  0  0  0  0
 33 93  1  0  0  0  0
 34 94  1  6  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 41101  1  6  0  0  0
 44102  1  0  0  0  0
 45103  1  0  0  0  0
 47104  1  6  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
 49108  1  0  0  0  0
 49109  1  0  0  0  0
 49110  1  0  0  0  0
 50111  1  1  0  0  0
 51112  1  0  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 52115  1  0  0  0  0
 52116  1  0  0  0  0
 52117  1  0  0  0  0
 53118  1  1  0  0  0
 54119  1  0  0  0  0
 54120  1  0  0  0  0
 54121  1  0  0  0  0
 55122  1  0  0  0  0
 55123  1  0  0  0  0
 55124  1  0  0  0  0
 56125  1  1  0  0  0
 57126  1  0  0  0  0
 57127  1  0  0  0  0
 57128  1  0  0  0  0
 58129  1  0  0  0  0
 58130  1  0  0  0  0
 58131  1  0  0  0  0
M  END
Download

3D MOL for NP0003417 (Apramide G)

     RDKit          3D

131132  0  0  0  0  0  0  0  0999 V2000
    7.7061    3.9954    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1646    3.1141   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.0632   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405    0.7282   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   -0.3417   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -1.7034   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -2.3389   -0.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7726   -2.4392   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   -1.8215    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3529   -1.3268    1.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805   -1.7890    1.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -1.1177    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -2.5169    0.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6269   -3.6344    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -1.9119   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -2.6747   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.7871   -0.7642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -0.5181   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.1092    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8338    0.3568    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5657    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -0.4774    0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.8257   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.0998    0.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1151    1.1890    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    2.2332    1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    1.5244   -0.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    3.0221   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    0.7765   -1.7907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7473    0.2952   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -0.2891   -2.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    0.3277   -0.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    0.8781    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -0.2144   -0.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9276    0.8851   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5301    1.9467    0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3002    0.8807   -0.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277   -0.1163   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4288   -0.0220   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5894    1.4963   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2215    1.9880   -0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3388    2.2208    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4407    2.2233    1.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7645    2.4542    3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0951    2.6987    3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7836    2.5736    1.8867 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.3795    0.3753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2298   -2.5194    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -1.0906    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -0.2790   -2.4261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2796    0.2865   -3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -0.8631   -3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.2430    2.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2563    0.5587    3.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -1.7261    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    1.4229    0.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7930    2.2212   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    2.2571    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    4.7706    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    1.9142   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476    2.2299   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    0.5381    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    0.8306   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7427   -0.3664   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264   -0.0195   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -1.6441   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -2.3701   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765   -3.4588   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -1.4729    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206   -3.2005    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1773   -2.7200   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564   -0.0394    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -1.2894    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.5737    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616   -3.1536   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -4.1326    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -4.3708    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -3.1970    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -1.4524   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.3611   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -0.3384   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.3168    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -2.3131    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -2.4638    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.9024   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.9081    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    3.2614   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    3.4214   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    3.4708    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.5628   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    0.9808    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    1.9096    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.1558    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -0.5632   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575    0.1897   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7319   -1.1426   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1902   -0.5459   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759   -0.3877    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8475    1.7551   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3755    1.7787   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9535    2.9191   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0259    2.4616    4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5419    2.9161    4.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018   -1.8261    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -3.5109    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159   -2.3844   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -2.6566    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797   -0.1810    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289   -1.9078    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -1.1599    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.1147   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.5752   -3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    0.7380   -4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    1.0834   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.0535   -4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.2630   -4.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.7175   -3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.0541    2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.2013    3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.3431    4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    1.6458    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -1.8130    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -2.2443    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.1628    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    1.1105    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    3.2274   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    1.7506   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    2.5093   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    3.1681    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    1.7147    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    2.7146    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 34 47  1  0
 47 48  1  0
 47 49  1  0
 29 50  1  0
 50 51  1  0
 50 52  1  0
 24 53  1  0
 53 54  1  0
 53 55  1  0
 19 56  1  0
 56 57  1  0
 56 58  1  0
 41 37  1  0
 46 42  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  6
  8 69  1  0
  8 70  1  0
  8 71  1  0
 12 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  6
 14 76  1  0
 14 77  1  0
 14 78  1  0
 18 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  1
 23 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  6
 28 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  6
 33 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  6
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  6
 44102  1  0
 45103  1  0
 47104  1  6
 48105  1  0
 48106  1  0
 48107  1  0
 49108  1  0
 49109  1  0
 49110  1  0
 50111  1  1
 51112  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 52116  1  0
 52117  1  0
 53118  1  1
 54119  1  0
 54120  1  0
 54121  1  0
 55122  1  0
 55123  1  0
 55124  1  0
 56125  1  1
 57126  1  0
 57127  1  0
 57128  1  0
 58129  1  0
 58130  1  0
 58131  1  0
M  END
Download

3D SDF for NP0003417 (Apramide G)


  Mrv1652307012117093D          

131132  0  0  0  0            999 V2000
    7.7061    3.9954    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1646    3.1141   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.0632   -1.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0405    0.7282   -0.9141 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6191   -0.3417   -1.7663 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0446   -1.7034   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2401   -2.3389   -0.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7726   -2.4392   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   -1.8215    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3529   -1.3268    1.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805   -1.7890    1.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -1.1177    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -2.5169    0.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6269   -3.6344    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -1.9119   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -2.6747   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.7871   -0.7642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -0.5181   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.1092    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8338    0.3568    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5657    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -0.4774    0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.8257   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.0998    0.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1151    1.1890    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    2.2332    1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    1.5244   -0.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    3.0221   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    0.7765   -1.7907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7473    0.2952   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -0.2891   -2.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    0.3277   -0.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    0.8781    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -0.2144   -0.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9276    0.8851   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5301    1.9467    0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3002    0.8807   -0.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277   -0.1163   -1.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4288   -0.0220   -0.8853 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5894    1.4963   -0.9134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2215    1.9880   -0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3388    2.2208    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4407    2.2233    1.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7645    2.4542    3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0951    2.6987    3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7836    2.5736    1.8867 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.3795    0.3753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2298   -2.5194    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -1.0906    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -0.2790   -2.4261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2796    0.2865   -3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -0.8631   -3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.2430    2.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2563    0.5587    3.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -1.7261    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    1.4229    0.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7930    2.2212   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    2.2571    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    4.7706    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    1.9142   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476    2.2299   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    0.5381    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    0.8306   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7427   -0.3664   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264   -0.0195   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -1.6441   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -2.3701   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765   -3.4588   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -1.4729    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206   -3.2005    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1773   -2.7200   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564   -0.0394    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -1.2894    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.5737    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616   -3.1536   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -4.1326    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -4.3708    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -3.1970    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -1.4524   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.3611   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -0.3384   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.3168    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -2.3131    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -2.4638    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.9024   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.9081    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    3.2614   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    3.4214   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    3.4708    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.5628   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    0.9808    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    1.9096    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.1558    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -0.5632   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575    0.1897   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7319   -1.1426   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1902   -0.5459   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759   -0.3877    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8475    1.7551   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3755    1.7787   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9535    2.9191   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0259    2.4616    4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5419    2.9161    4.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018   -1.8261    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -3.5109    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159   -2.3844   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -2.6566    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797   -0.1810    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289   -1.9078    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -1.1599    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.1147   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.5752   -3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    0.7380   -4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    1.0834   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.0535   -4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.2630   -4.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.7175   -3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.0541    2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.2013    3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.3431    4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    1.6458    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -1.8130    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -2.2443    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.1628    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    1.1105    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    3.2274   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    1.7506   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    2.5093   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    3.1681    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    1.7147    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    2.7146    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 29 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 24 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 19 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 41 37  1  0  0  0  0
 46 42  1  0  0  0  0
  1 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  5 64  1  0  0  0  0
  5 65  1  0  0  0  0
  6 66  1  0  0  0  0
  6 67  1  0  0  0  0
  7 68  1  6  0  0  0
  8 69  1  0  0  0  0
  8 70  1  0  0  0  0
  8 71  1  0  0  0  0
 12 72  1  0  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 75  1  6  0  0  0
 14 76  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 18 79  1  0  0  0  0
 18 80  1  0  0  0  0
 18 81  1  0  0  0  0
 19 82  1  1  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 23 85  1  0  0  0  0
 24 86  1  6  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 28 89  1  0  0  0  0
 29 90  1  6  0  0  0
 33 91  1  0  0  0  0
 33 92  1  0  0  0  0
 33 93  1  0  0  0  0
 34 94  1  6  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 41101  1  6  0  0  0
 44102  1  0  0  0  0
 45103  1  0  0  0  0
 47104  1  6  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
 49108  1  0  0  0  0
 49109  1  0  0  0  0
 49110  1  0  0  0  0
 50111  1  1  0  0  0
 51112  1  0  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 52115  1  0  0  0  0
 52116  1  0  0  0  0
 52117  1  0  0  0  0
 53118  1  1  0  0  0
 54119  1  0  0  0  0
 54120  1  0  0  0  0
 54121  1  0  0  0  0
 55122  1  0  0  0  0
 55123  1  0  0  0  0
 55124  1  0  0  0  0
 56125  1  1  0  0  0
 57126  1  0  0  0  0
 57127  1  0  0  0  0
 57128  1  0  0  0  0
 58129  1  0  0  0  0
 58130  1  0  0  0  0
 58131  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC([H])=C([H])S1)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H73N7O6S/c1-17-18-19-20-22-31(10)39(52)46(12)32(11)40(53)47(13)34(27(2)3)41(54)48(14)35(28(4)5)42(55)49(15)36(29(6)7)43(56)50(16)37(30(8)9)44(57)51-25-21-23-33(51)38-45-24-26-58-38/h1,24,26-37H,18-23,25H2,2-16H3/t31-,32+,33+,34+,35+,36+,37+/m1/s1

> <INCHI_KEY>
HAXFUPMEEWESKW-DGELVMTCSA-N

> <FORMULA>
C44H73N7O6S

> <MOLECULAR_WEIGHT>
828.17

> <EXACT_MASS>
827.534304273

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.19124693968008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N,2-dimethyl-N-[(1S)-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}ethyl]oct-7-ynamide

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
5.136226820999998

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.664064656416933

> <JCHEM_PKA_STRONGEST_BASIC>
2.118539073529709

> <JCHEM_POLAR_SURFACE_AREA>
134.75

> <JCHEM_REFRACTIVITY>
228.31450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N,2-dimethyl-N-[(1S)-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}ethyl]oct-7-ynamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003417 (Apramide G)

     RDKit          3D

131132  0  0  0  0  0  0  0  0999 V2000
    7.7061    3.9954    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1646    3.1141   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.0632   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405    0.7282   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   -0.3417   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -1.7034   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -2.3389   -0.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7726   -2.4392   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   -1.8215    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3529   -1.3268    1.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805   -1.7890    1.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -1.1177    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -2.5169    0.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6269   -3.6344    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -1.9119   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -2.6747   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.7871   -0.7642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -0.5181   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.1092    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8338    0.3568    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5657    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -0.4774    0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.8257   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.0998    0.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1151    1.1890    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    2.2332    1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    1.5244   -0.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    3.0221   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    0.7765   -1.7907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7473    0.2952   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -0.2891   -2.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    0.3277   -0.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    0.8781    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -0.2144   -0.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9276    0.8851   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5301    1.9467    0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3002    0.8807   -0.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277   -0.1163   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4288   -0.0220   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5894    1.4963   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2215    1.9880   -0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3388    2.2208    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4407    2.2233    1.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7645    2.4542    3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0951    2.6987    3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7836    2.5736    1.8867 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.3795    0.3753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2298   -2.5194    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -1.0906    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -0.2790   -2.4261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2796    0.2865   -3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -0.8631   -3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.2430    2.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2563    0.5587    3.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -1.7261    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    1.4229    0.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7930    2.2212   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    2.2571    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    4.7706    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    1.9142   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476    2.2299   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    0.5381    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    0.8306   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7427   -0.3664   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264   -0.0195   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -1.6441   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -2.3701   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765   -3.4588   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -1.4729    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206   -3.2005    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1773   -2.7200   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564   -0.0394    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -1.2894    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.5737    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616   -3.1536   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -4.1326    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -4.3708    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -3.1970    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -1.4524   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.3611   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -0.3384   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.3168    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -2.3131    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -2.4638    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.9024   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.9081    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    3.2614   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    3.4214   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    3.4708    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.5628   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    0.9808    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    1.9096    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.1558    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -0.5632   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575    0.1897   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7319   -1.1426   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1902   -0.5459   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759   -0.3877    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8475    1.7551   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3755    1.7787   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9535    2.9191   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0259    2.4616    4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5419    2.9161    4.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018   -1.8261    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -3.5109    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159   -2.3844   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -2.6566    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797   -0.1810    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289   -1.9078    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -1.1599    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.1147   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.5752   -3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    0.7380   -4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    1.0834   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.0535   -4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.2630   -4.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.7175   -3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.0541    2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.2013    3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.3431    4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    1.6458    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -1.8130    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -2.2443    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.1628    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    1.1105    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    3.2274   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    1.7506   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    2.5093   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    3.1681    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    1.7147    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    2.7146    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 34 47  1  0
 47 48  1  0
 47 49  1  0
 29 50  1  0
 50 51  1  0
 50 52  1  0
 24 53  1  0
 53 54  1  0
 53 55  1  0
 19 56  1  0
 56 57  1  0
 56 58  1  0
 41 37  1  0
 46 42  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  6
  8 69  1  0
  8 70  1  0
  8 71  1  0
 12 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  6
 14 76  1  0
 14 77  1  0
 14 78  1  0
 18 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  1
 23 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  6
 28 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  6
 33 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  6
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  6
 44102  1  0
 45103  1  0
 47104  1  6
 48105  1  0
 48106  1  0
 48107  1  0
 49108  1  0
 49109  1  0
 49110  1  0
 50111  1  1
 51112  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 52116  1  0
 52117  1  0
 53118  1  1
 54119  1  0
 54120  1  0
 54121  1  0
 55122  1  0
 55123  1  0
 55124  1  0
 56125  1  1
 57126  1  0
 57127  1  0
 57128  1  0
 58129  1  0
 58130  1  0
 58131  1  0
M  END
Download

PDB for NP0003417 (Apramide G)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.706   3.995   0.279  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.165   3.114  -0.407  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.733   2.063  -1.246  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.040   0.728  -0.914  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.619  -0.342  -1.766  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.045  -1.703  -1.579  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.240  -2.339  -0.278  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.773  -2.439  -0.045  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.609  -1.821   0.892  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.353  -1.327   1.835  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.181  -1.789   1.146  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.781  -1.118   2.395  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.303  -2.517   0.298  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.627  -3.634   1.106  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.411  -1.912  -0.653  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.320  -2.675  -1.764  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.630  -0.787  -0.764  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.028  -0.518  -2.133  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.249   0.109   0.268  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.834   0.357   0.508  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.534   1.566   0.893  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.707  -0.477   0.410  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.879  -1.826  -0.097  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.639  -0.100   0.899  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.115   1.189   0.401  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.894   2.233   1.186  0.00  0.00           O+0
HETATM   27  N   UNK     0      -1.768   1.524  -0.777  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.905   3.022  -0.951  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.374   0.777  -1.791  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.747   0.295  -1.524  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.345  -0.289  -2.547  0.00  0.00           O+0
HETATM   32  N   UNK     0      -4.578   0.328  -0.401  0.00  0.00           N+0
HETATM   33  C   UNK     0      -4.172   0.878   0.855  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.977  -0.214  -0.522  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.928   0.885  -0.351  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.530   1.947   0.219  0.00  0.00           O+0
HETATM   37  N   UNK     0      -8.300   0.881  -0.778  0.00  0.00           N+0
HETATM   38  C   UNK     0      -9.028  -0.116  -1.515  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.429  -0.022  -0.885  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.589   1.496  -0.913  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.222   1.988  -0.496  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.339   2.221   0.999  0.00  0.00           C+0
HETATM   43  N   UNK     0      -8.441   2.223   1.952  0.00  0.00           N+0
HETATM   44  C   UNK     0      -8.765   2.454   3.178  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.095   2.699   3.446  0.00  0.00           C+0
HETATM   46  S   UNK     0     -10.784   2.574   1.887  0.00  0.00           S+0
HETATM   47  C   UNK     0      -6.191  -1.379   0.375  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.230  -2.519   0.098  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.374  -1.091   1.835  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.558  -0.279  -2.426  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.280   0.287  -3.047  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.300  -0.863  -3.630  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.688  -0.243   2.410  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.256   0.559   3.216  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.602  -1.726   2.743  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.008   1.423   0.180  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.793   2.221  -1.052  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.748   2.257   1.398  0.00  0.00           C+0
HETATM   59  H   UNK     0       7.318   4.771   0.877  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.810   1.914  -1.099  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.548   2.230  -2.326  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.077   0.538   0.142  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.950   0.831  -1.207  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.743  -0.366  -1.576  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.526  -0.020  -2.851  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.936  -1.644  -1.820  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.440  -2.370  -2.417  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.976  -3.459  -0.373  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.177  -1.473   0.251  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.021  -3.200   0.688  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.177  -2.720  -1.036  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.756  -0.039   2.218  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.622  -1.289   3.116  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.864  -1.574   2.765  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.062  -3.154  -0.354  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.449  -4.133   1.699  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.195  -4.371   0.435  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.953  -3.197   1.856  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.581  -1.452  -2.506  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.411   0.361  -2.115  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.903  -0.338  -2.799  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.630  -0.317   1.255  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.777  -2.313   0.291  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.012  -2.464   0.293  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.750  -1.902  -1.192  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.361  -0.908   0.577  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.683   3.261  -1.665  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.937   3.421  -1.311  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.145   3.471   0.011  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.611   1.563  -2.647  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.047   0.981   1.579  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.780   1.910   0.819  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.519   0.156   1.422  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.076  -0.563  -1.570  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.158   0.190  -2.591  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.732  -1.143  -1.413  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.190  -0.546  -1.479  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.376  -0.388   0.157  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.848   1.755  -1.951  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.376   1.779  -0.193  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.954   2.919  -0.990  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.026   2.462   4.008  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.542   2.916   4.434  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.202  -1.826   0.063  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.746  -3.511   0.013  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.716  -2.384  -0.870  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.520  -2.657   0.950  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.980  -0.181   2.017  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.029  -1.908   2.312  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.447  -1.160   2.438  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.362  -1.115  -1.765  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.367  -0.575  -3.271  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.543   0.738  -4.046  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.152   1.083  -2.447  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.832  -0.054  -4.155  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.493  -1.263  -4.341  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.922  -1.718  -3.389  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.713   0.054   2.725  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.283   0.201   3.170  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.031   0.343   4.309  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.191   1.646   3.139  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.874  -1.813   3.840  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.380  -2.244   2.192  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.383  -2.163   2.602  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.106   1.111   0.262  0.00  0.00           H+0
HETATM  126  H   UNK     0       4.337   3.227  -0.955  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.325   1.751  -1.899  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.755   2.509  -1.235  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.129   3.168   1.148  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.336   1.715   2.264  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.732   2.715   1.712  0.00  0.00           H+0
CONECT    1    2   59                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   60   61                                             
CONECT    4    3    5   62   63                                             
CONECT    5    4    6   64   65                                             
CONECT    6    5    7   66   67                                             
CONECT    7    6    8    9   68                                             
CONECT    8    7   69   70   71                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   72   73   74                                             
CONECT   13   11   14   15   75                                             
CONECT   14   13   76   77   78                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   79   80   81                                             
CONECT   19   17   20   56   82                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22   83   84   85                                             
CONECT   24   22   25   53   86                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   87   88   89                                             
CONECT   29   27   30   50   90                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32   91   92   93                                             
CONECT   34   32   35   47   94                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39   95   96                                             
CONECT   39   38   40   97   98                                             
CONECT   40   39   41   99  100                                             
CONECT   41   40   42   37  101                                             
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45  102                                                  
CONECT   45   44   46  103                                                  
CONECT   46   45   42                                                       
CONECT   47   34   48   49  104                                             
CONECT   48   47  105  106  107                                             
CONECT   49   47  108  109  110                                             
CONECT   50   29   51   52  111                                             
CONECT   51   50  112  113  114                                             
CONECT   52   50  115  116  117                                             
CONECT   53   24   54   55  118                                             
CONECT   54   53  119  120  121                                             
CONECT   55   53  122  123  124                                             
CONECT   56   19   57   58  125                                             
CONECT   57   56  126  127  128                                             
CONECT   58   56  129  130  131                                             
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   58                                                            
CONECT  131   58                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  264    0
END
Download

3D PDB for NP0003417 (Apramide G)

Download
SMILES for NP0003417 (Apramide G)
[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC([H])=C([H])S1)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
Download
INCHI for NP0003417 (Apramide G)
InChI=1S/C44H73N7O6S/c1-17-18-19-20-22-31(10)39(52)46(12)32(11)40(53)47(13)34(27(2)3)41(54)48(14)35(28(4)5)42(55)49(15)36(29(6)7)43(56)50(16)37(30(8)9)44(57)51-25-21-23-33(51)38-45-24-26-58-38/h1,24,26-37H,18-23,25H2,2-16H3/t31-,32+,33+,34+,35+,36+,37+/m1/s1
Download
View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H73N7O6S
Average Mass828.1700 Da
Monoisotopic Mass827.53430 Da
IUPAC Name(2R)-N,2-dimethyl-N-[(1S)-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}ethyl]oct-7-ynamide
Traditional Name(2R)-N,2-dimethyl-N-[(1S)-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}ethyl]oct-7-ynamide
CAS Registry NumberNot Available
SMILES
CC(C)[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=CS1
InChI Identifier
InChI=1S/C44H73N7O6S/c1-17-18-19-20-22-31(10)39(52)46(12)32(11)40(53)47(13)34(27(2)3)41(54)48(14)35(28(4)5)42(55)49(15)36(29(6)7)43(56)50(16)37(30(8)9)44(57)51-25-21-23-33(51)38-45-24-26-58-38/h1,24,26-37H,18-23,25H2,2-16H3/t31-,32+,33+,34+,35+,36+,37+/m1/s1
InChI KeyHAXFUPMEEWESKW-DGELVMTCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lyngbya majusculaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentValine and derivatives  
Alternative Parents
Substituents
  • Valine or derivatives
    • 

  • Alanine or derivatives
    • 

  • N-acylpyrrolidine
    • 

  • N-acyl-amine
    • 

  • Azole
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Thiazole
    • 

  • Heteroaromatic compound
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetylide
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.89ALOGPS
logP5.14ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)19.66ChemAxon
pKa (Strongest Basic)2.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area134.75 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity228.31 m³·mol⁻¹ChemAxon
Polarizability93.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008084  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9018457  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10843163  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Luesch H, Yoshida WY, Moore RE, Paul VJ: Apramides A-G, novel lipopeptides from the marine cyanobacterium Lyngbya majuscula. J Nat Prod. 2000 Aug;63(8):1106-12. doi: 10.1021/np000078t. [PubMed:10978206  ] 
  2. Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192  ] 
  3. Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191  ] 
  4. Yi J, Kim KH: Identification and infection control of carbapenem-resistant Enterobacterales in intensive care units. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00409. doi: 10.4266/acc.2021.00409. [PubMed:34380190  ] 
  5. Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189  ]