NP-MRD: Showing NP-Card for Pacidamycin 4N (NP0003615)

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Record Information

Version

1.0

Created at

2020-12-09 00:48:55 UTC

Updated at

2021-07-15 16:46:54 UTC

NP-MRD ID

NP0003615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pacidamycin 4N

Provided By

NPAtlas

Description

2-({[1-({2-[1-(8-Hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-N-methylformamido]-1-({[(2Z)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}amino)-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Pacidamycin 4N is found in Streptomyces coeruleorubidus. It was first documented in 2000 (PMID: 11217807). Based on a literature review very few articles have been published on 2-({[1-({2-[1-(8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-N-methylformamido]-1-({[(2Z)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}amino)-3-(1H-indol-3-yl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

104109  0  0  0  0            999 V2000
    1.2046   -1.5315   -2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.5085   -1.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3126    0.4847   -1.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.5540   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -0.2646   -0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    1.4635   -1.9228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    1.4289   -1.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8025    0.6302   -2.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1642    0.4861   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406    1.1222   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3174    0.6314   -1.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213   -0.3271   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3588   -1.1378    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405   -2.0522    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919   -2.1841    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681   -1.3471   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594   -0.4430   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4194    2.7873   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037    3.7835   -1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    3.1036   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.0181   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    1.0774   -1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.7422   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.7286    0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3424   -2.0102    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -2.7962    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -2.4716    1.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -3.7374    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065   -4.3117    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -5.6101    3.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2766   -5.7419    3.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7138   -7.0637    3.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338   -4.7936    2.4865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1530   -5.5045    1.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927   -5.4223    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643   -6.1581   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7565   -6.9882   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0346   -7.6823   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5256   -7.0682    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2116   -6.3240    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -6.4595    2.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700   -3.7543    2.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    0.4010    1.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6596    0.3688    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    1.7166    0.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.9381   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.7398    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    2.4190    2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    4.1157    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9287    4.1863   -0.9291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0685    5.6470   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    6.0208   -2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    7.3933   -2.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    8.3006   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    7.8510   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    8.7847    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    6.5213   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    5.9469    0.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5930    4.9663    1.3607 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.1341   -1.6593   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -2.5042   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.0803   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -1.0316   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    1.1730   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    2.1277   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    0.8788   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    1.0666   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -0.3693   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311    1.9010   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    0.9581   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -1.0718    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9478   -2.6995    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508   -2.8945    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -1.4572   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    3.6168   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -1.6090    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -0.5139   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -1.9346    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -4.3117    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -5.6294    4.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -6.4548    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842   -5.3654    4.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8094   -7.4222    4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013   -4.4020    2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -4.7795    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529   -6.1100   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3450   -7.7026    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    0.3647    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    0.3754    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    1.3794    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -0.3473    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    1.3189   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    2.9957   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    1.6541   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    4.5724    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    3.5762   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    3.9709   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    5.2978   -3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    7.7665   -3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    9.3468   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    8.6744    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    5.4975    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    6.7255    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    4.3880    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 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
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 42  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 17  9  1  0  0  0  0
 42 29  1  0  0  0  0
 59 49  1  0  0  0  0
 17 12  1  0  0  0  0
 40 34  1  0  0  0  0
 57 51  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  2 63  1  1  0  0  0
  3 64  1  0  0  0  0
  6 65  1  0  0  0  0
  7 66  1  1  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
 10 69  1  0  0  0  0
 11 70  1  0  0  0  0
 13 71  1  0  0  0  0
 14 72  1  0  0  0  0
 15 73  1  0  0  0  0
 16 74  1  0  0  0  0
 20 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 77  1  6  0  0  0
 27 78  1  0  0  0  0
 28 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  1  0  0  0
 32 83  1  0  0  0  0
 33 84  1  1  0  0  0
 35 85  1  0  0  0  0
 36 86  1  0  0  0  0
 39 87  1  0  0  0  0
 43 88  1  1  0  0  0
 44 89  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
 49 95  1  6  0  0  0
 50 96  1  0  0  0  0
 50 97  1  0  0  0  0
 52 98  1  0  0  0  0
 53 99  1  0  0  0  0
 54100  1  0  0  0  0
 56101  1  0  0  0  0
 58102  1  0  0  0  0
 58103  1  0  0  0  0
 59104  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    1.2046   -1.5315   -2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.5085   -1.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3126    0.4847   -1.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.5540   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -0.2646   -0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    1.4635   -1.9228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    1.4289   -1.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8025    0.6302   -2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642    0.4861   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406    1.1222   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3174    0.6314   -1.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213   -0.3271   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3588   -1.1378    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405   -2.0522    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919   -2.1841    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681   -1.3471   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594   -0.4430   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4194    2.7873   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037    3.7835   -1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    3.1036   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.0181   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    1.0774   -1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.7422   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.7286    0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3424   -2.0102    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -2.7962    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -2.4716    1.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -3.7374    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065   -4.3117    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -5.6101    3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -5.7419    3.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7138   -7.0637    3.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338   -4.7936    2.4865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1530   -5.5045    1.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117103D          

104109  0  0  0  0            999 V2000
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   -2.4262    4.5724    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    3.5762   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    3.9709   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    5.2978   -3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    7.7665   -3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    9.3468   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    8.6744    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    5.4975    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    6.7255    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    4.3880    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
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 53 54  2  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 17  9  1  0  0  0  0
 42 29  1  0  0  0  0
 59 49  1  0  0  0  0
 17 12  1  0  0  0  0
 40 34  1  0  0  0  0
 57 51  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  2 63  1  1  0  0  0
  3 64  1  0  0  0  0
  6 65  1  0  0  0  0
  7 66  1  1  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
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 54100  1  0  0  0  0
 56101  1  0  0  0  0
 58102  1  0  0  0  0
 58103  1  0  0  0  0
 59104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(\[H])=C1/O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@@]([H])(O[H])C1([H])[H])[C@@]([H])(N(C(=O)[C@@]1([H])N([H])C([H])([H])C2=C(O[H])C([H])=C([H])C([H])=C2C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H45N9O11/c1-19(43-38(57)44-28(37(55)56)14-22-16-40-26-9-5-4-8-24(22)26)33(52)46-32(20(2)47(3)35(54)27-13-21-7-6-10-29(49)25(21)18-41-27)34(53)42-17-23-15-30(50)36(59-23)48-12-11-31(51)45-39(48)58/h4-12,16-17,19-20,27-28,30,32,36,40-41,49-50H,13-15,18H2,1-3H3,(H,42,53)(H,46,52)(H,55,56)(H2,43,44,57)(H,45,51,58)/b23-17-/t19-,20+,27+,28+,30+,32-,36-/m1/s1

> <INCHI_KEY>
CZFUSRPUOPGWDS-QJOMJCCJSA-N

> <FORMULA>
C39H45N9O11

> <MOLECULAR_WEIGHT>
815.841

> <EXACT_MASS>
815.323853305

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
84.05619909750807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(1R)-1-{[(1R,2S)-1-({[(2Z,4S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-{1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-3.652065961668405

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.821267756553999

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5884803965235124

> <JCHEM_PKA_STRONGEST_BASIC>
7.830985350002125

> <JCHEM_POLAR_SURFACE_AREA>
283.85999999999996

> <JCHEM_REFRACTIVITY>
207.54309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1R)-1-{[(1R,2S)-1-({[(2Z,4S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-{1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    1.2046   -1.5315   -2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.5085   -1.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3126    0.4847   -1.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.5540   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -0.2646   -0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    1.4635   -1.9228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    1.4289   -1.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8025    0.6302   -2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642    0.4861   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406    1.1222   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3174    0.6314   -1.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213   -0.3271   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3588   -1.1378    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405   -2.0522    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919   -2.1841    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681   -1.3471   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594   -0.4430   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4194    2.7873   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037    3.7835   -1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    3.1036   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.0181   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    1.0774   -1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.7422   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.7286    0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3424   -2.0102    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -2.7962    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -2.4716    1.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -3.7374    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065   -4.3117    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -5.6101    3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -5.7419    3.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7138   -7.0637    3.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338   -4.7936    2.4865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1530   -5.5045    1.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927   -5.4223    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643   -6.1581   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7565   -6.9882   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0346   -7.6823   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5256   -7.0682    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2116   -6.3240    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -6.4595    2.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700   -3.7543    2.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    0.4010    1.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6596    0.3688    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    1.7166    0.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.9381   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.7398    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    2.4190    2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    4.1157    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9287    4.1863   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    5.6470   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    6.0208   -2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    7.3933   -2.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    8.3006   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    7.8510   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    8.7847    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    6.5213   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    5.9469    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    4.9663    1.3607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -1.6593   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -2.5042   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.0803   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -1.0316   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    1.1730   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    2.1277   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    0.8788   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    1.0666   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -0.3693   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311    1.9010   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    0.9581   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -1.0718    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9478   -2.6995    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508   -2.8945    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -1.4572   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    3.6168   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -1.6090    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -0.5139   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -1.9346    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -4.3117    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -5.6294    4.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -6.4548    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842   -5.3654    4.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8094   -7.4222    4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013   -4.4020    2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -4.7795    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529   -6.1100   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3450   -7.7026    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    0.3647    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    0.3754    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    1.3794    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -0.3473    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    1.3189   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    2.9957   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    1.6541   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    4.5724    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    3.5762   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    3.9709   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    5.2978   -3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    7.7665   -3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    9.3468   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    8.6744    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    5.4975    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    6.7255    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    4.3880    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 33 42  1  0
 24 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 58 59  1  0
 17  9  1  0
 42 29  1  0
 59 49  1  0
 17 12  1  0
 40 34  1  0
 57 51  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  1
  3 64  1  0
  6 65  1  0
  7 66  1  1
  8 67  1  0
  8 68  1  0
 10 69  1  0
 11 70  1  0
 13 71  1  0
 14 72  1  0
 15 73  1  0
 16 74  1  0
 20 75  1  0
 23 76  1  0
 24 77  1  6
 27 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  1
 32 83  1  0
 33 84  1  1
 35 85  1  0
 36 86  1  0
 39 87  1  0
 43 88  1  1
 44 89  1  0
 44 90  1  0
 44 91  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
 49 95  1  6
 50 96  1  0
 50 97  1  0
 52 98  1  0
 53 99  1  0
 54100  1  0
 56101  1  0
 58102  1  0
 58103  1  0
 59104  1  0
M  END

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       1.205  -1.532  -2.557  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.451  -0.508  -1.392  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.313   0.485  -1.936  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.651   0.554  -1.421  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.966  -0.265  -0.469  0.00  0.00           O+0
HETATM    6  N   UNK     0       4.587   1.464  -1.923  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.927   1.429  -1.310  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.803   0.630  -2.287  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.164   0.486  -1.762  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.341   1.122  -2.042  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.317   0.631  -1.258  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.821  -0.327  -0.449  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.359  -1.138   0.515  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.540  -2.052   1.169  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.192  -2.184   0.889  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.668  -1.347  -0.094  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.459  -0.443  -0.746  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.419   2.787  -1.097  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.704   3.784  -1.474  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.634   3.104  -0.503  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.056   0.018  -1.148  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.308   1.077  -1.712  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.728  -0.742  -0.299  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.058  -0.729   0.205  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.342  -2.010   0.852  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.339  -2.796   1.024  0.00  0.00           O+0
HETATM   27  N   UNK     0      -3.584  -2.472   1.307  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.619  -3.737   1.964  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.707  -4.312   2.452  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.811  -5.610   3.144  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.277  -5.742   3.458  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.714  -7.064   3.310  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.934  -4.794   2.486  0.00  0.00           C+0
HETATM   34  N   UNK     0      -7.153  -5.505   1.247  0.00  0.00           N+0
HETATM   35  C   UNK     0      -6.393  -5.422   0.170  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.664  -6.158  -0.985  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.757  -6.988  -0.996  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.035  -7.682  -2.040  0.00  0.00           O+0
HETATM   39  N   UNK     0      -8.526  -7.068   0.097  0.00  0.00           N+0
HETATM   40  C   UNK     0      -8.212  -6.324   1.202  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.989  -6.460   2.182  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.970  -3.754   2.376  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.274   0.401   1.199  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.660   0.369   1.843  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.290   1.717   0.527  0.00  0.00           N+0
HETATM   46  C   UNK     0      -3.173   1.938  -0.569  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.453   2.740   1.028  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.697   2.419   2.028  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.384   4.116   0.516  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.929   4.186  -0.929  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.069   5.647  -1.354  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.717   6.021  -2.493  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.806   7.393  -2.750  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.254   8.301  -1.874  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.609   7.851  -0.734  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.081   8.785   0.108  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.501   6.521  -0.451  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.202   5.947   0.709  0.00  0.00           C+0
HETATM   59  N   UNK     0      -0.593   4.966   1.361  0.00  0.00           N+0
HETATM   60  H   UNK     0       2.134  -1.659  -3.142  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.936  -2.504  -2.120  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.399  -1.080  -3.161  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.879  -1.032  -0.549  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.066   1.173  -2.679  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.379   2.128  -2.670  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.872   0.879  -0.354  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.809   1.067  -3.297  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.279  -0.369  -2.386  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.431   1.901  -2.797  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.310   0.958  -1.286  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.423  -1.072   0.775  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.948  -2.700   1.937  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.551  -2.894   1.397  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.597  -1.457  -0.315  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.363   3.617  -0.931  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.162  -1.609   0.120  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.814  -0.514  -0.607  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.479  -1.935   1.161  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.708  -4.312   2.091  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.190  -5.629   4.084  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.417  -6.455   2.537  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.484  -5.365   4.492  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.809  -7.422   4.252  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.901  -4.402   2.888  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.548  -4.779   0.161  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.053  -6.110  -1.873  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.345  -7.703   0.074  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.560   0.365   2.021  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.470   0.375   1.141  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.719   1.379   2.380  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.724  -0.347   2.684  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.117   1.319  -0.456  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.584   2.996  -0.579  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.813   1.654  -1.569  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.426   4.572   0.542  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.479   3.576  -1.621  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.148   3.971  -0.981  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.143   5.298  -3.154  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.322   7.766  -3.645  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.331   9.347  -2.106  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.402   8.674   0.962  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.165   5.497   0.297  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.468   6.726   1.476  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.132   4.388   2.077  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   21   63                                             
CONECT    3    2    4   64                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   65                                                  
CONECT    7    6    8   18   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   17                                                  
CONECT   10    9   11   69                                                  
CONECT   11   10   12   70                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   71                                                  
CONECT   14   13   15   72                                                  
CONECT   15   14   16   73                                                  
CONECT   16   15   17   74                                                  
CONECT   17   16    9   12                                                  
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   75                                                       
CONECT   21    2   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   76                                                  
CONECT   24   23   25   43   77                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   78                                                  
CONECT   28   27   29   79                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   31   80   81                                             
CONECT   31   30   32   33   82                                             
CONECT   32   31   83                                                       
CONECT   33   31   34   42   84                                             
CONECT   34   33   35   40                                                  
CONECT   35   34   36   85                                                  
CONECT   36   35   37   86                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   87                                                  
CONECT   40   39   41   34                                                  
CONECT   41   40                                                            
CONECT   42   33   29                                                       
CONECT   43   24   44   45   88                                             
CONECT   44   43   89   90   91                                             
CONECT   45   43   46   47                                                  
CONECT   46   45   92   93   94                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   59   95                                             
CONECT   50   49   51   96   97                                             
CONECT   51   50   52   57                                                  
CONECT   52   51   53   98                                                  
CONECT   53   52   54   99                                                  
CONECT   54   53   55  100                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55  101                                                       
CONECT   57   55   58   51                                                  
CONECT   58   57   59  102  103                                             
CONECT   59   58   49  104                                                  
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   20                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   39                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   46                                                            
CONECT   93   46                                                            
CONECT   94   46                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   54                                                            
CONECT  101   56                                                            
CONECT  102   58                                                            
CONECT  103   58                                                            
CONECT  104   59                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  218    0
END

RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    1.2046   -1.5315   -2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.5085   -1.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3126    0.4847   -1.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.5540   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -0.2646   -0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    1.4635   -1.9228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    1.4289   -1.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8025    0.6302   -2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642    0.4861   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406    1.1222   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3174    0.6314   -1.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213   -0.3271   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3588   -1.1378    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405   -2.0522    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919   -2.1841    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681   -1.3471   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594   -0.4430   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4194    2.7873   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037    3.7835   -1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    3.1036   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.0181   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    1.0774   -1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.7422   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.7286    0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3424   -2.0102    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -2.7962    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -2.4716    1.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -3.7374    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065   -4.3117    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -5.6101    3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -5.7419    3.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7138   -7.0637    3.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338   -4.7936    2.4865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1530   -5.5045    1.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927   -5.4223    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643   -6.1581   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7565   -6.9882   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0346   -7.6823   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5256   -7.0682    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2116   -6.3240    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -6.4595    2.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700   -3.7543    2.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    0.4010    1.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6596    0.3688    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    1.7166    0.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.9381   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.7398    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    2.4190    2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    4.1157    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9287    4.1863   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    5.6470   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    6.0208   -2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    7.3933   -2.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    8.3006   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    7.8510   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    8.7847    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    6.5213   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    5.9469    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    4.9663    1.3607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -1.6593   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -2.5042   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3788    2.1277   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    0.8788   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4311    1.9010   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    0.9581   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -1.0718    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8141   -0.5139   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -1.9346    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -4.3117    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -5.6294    4.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -6.4548    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842   -5.3654    4.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8094   -7.4222    4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013   -4.4020    2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -4.7795    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529   -6.1100   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3450   -7.7026    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    0.3647    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    0.3754    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    1.3794    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -0.3473    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    1.3189   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    2.9957   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    1.6541   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    4.5724    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    3.5762   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    3.9709   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    5.2978   -3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    7.7665   -3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    9.3468   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    8.6744    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    5.4975    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    6.7255    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    4.3880    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-({[1-({2-[1-(8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-N-methylformamido]-1-({[(2Z)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}amino)-3-(1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₃₉H₄₅N₉O₁₁

Average Mass

815.8410 Da

Monoisotopic Mass

815.32385 Da

IUPAC Name

(2S)-2-({[(1R)-1-{[(1R,2S)-1-({[(2Z,4S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-{1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-({[(1R)-1-{[(1R,2S)-1-({[(2Z,4S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-{1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O)C(=O)NC(C(C)N(C)C(=O)C1CC2=C(CN1)C(O)=CC=C2)C(=O)N\C=C1\CC(O)C(O1)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C39H45N9O11/c1-19(43-38(57)44-28(37(55)56)14-22-16-40-26-9-5-4-8-24(22)26)33(52)46-32(20(2)47(3)35(54)27-13-21-7-6-10-29(49)25(21)18-41-27)34(53)42-17-23-15-30(50)36(59-23)48-12-11-31(51)45-39(48)58/h4-12,16-17,19-20,27-28,30,32,36,40-41,49-50H,13-15,18H2,1-3H3,(H,42,53)(H,46,52)(H,55,56)(H2,43,44,57)(H,45,51,58)/b23-17-

InChI Key

CZFUSRPUOPGWDS-QJOMJCCJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces coeruleorubidus	NPAtlas	11217807

Species Where Detected

Species Name	Source	Reference
Streptomyces coeruleorubidus NRRL 18370	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid amide
Indolyl carboxylic acid derivative
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyrimidone
Aralkylamine
Benzenoid
Fatty acyl
Fatty amide
Substituted pyrrole
Hydropyrimidine
N-acyl-amine
Pyrimidine
Vinylogous amide
Tetrahydrofuran
Tertiary carboxylic acid amide
Heteroaromatic compound
Pyrrole
Urea
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Lactam
Amino acid
Secondary alcohol
Carbonic acid derivative
Monocarboxylic acid or derivatives
Secondary amine
Organoheterocyclic compound
Carboxylic acid
Secondary aliphatic amine
Azacycle
Oxacycle
Alcohol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.98	ALOGPS
logP	-3.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.86 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	207.54 m³·mol⁻¹	ChemAxon
Polarizability	84.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013883

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8051467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9875785

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fronko RM, Lee JC, Galazzo JG, Chamberland S, Malouin F, Lee MD: New pacidamycins produced by Streptomyces coeruleorubidus, NRRL 18370. J Antibiot (Tokyo). 2000 Dec;53(12):1405-10. doi: 10.7164/antibiotics.53.1405. [PubMed:11217807 ]

Showing NP-Card for Pacidamycin 4N (NP0003615)

MOL for NP0003615 (Pacidamycin 4N)

3D MOL for NP0003615 (Pacidamycin 4N)

3D SDF for NP0003615 (Pacidamycin 4N)

3D-SDF for NP0003615 (Pacidamycin 4N)

PDB for NP0003615 (Pacidamycin 4N)

3D PDB for NP0003615 (Pacidamycin 4N)

SMILES for NP0003615 (Pacidamycin 4N)

INCHI for NP0003615 (Pacidamycin 4N)

Structure for NP0003615 (Pacidamycin 4N)

3D Structure for NP0003615 (Pacidamycin 4N)