NP-MRD: Showing NP-Card for callipeltin J (NP0025083)

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Record Information

Version

1.0

Created at

2021-06-19 17:17:36 UTC

Updated at

2021-06-29 23:49:47 UTC

NP-MRD ID

NP0025083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

callipeltin J

Provided By

JEOL Database JEOL Logo

Description

(2R,3R)-2-{[(2R,3S)-2-{[(2R,3R,4S)-7-carbamimidamido-4-{[(2R)-2-{[(2R,3R,4R)-1,3-dihydroxy-2,4,6-trimethylheptylidene]amino}-1-hydroxypropylidene]amino}-1,2,3-trihydroxyheptylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)-3-methylbutylidene]amino}-3-hydroxybutanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. callipeltin J is found in Latrunculia sp. It was first documented in 2010 (PMID: 20184334). Based on a literature review very few articles have been published on (2R,3R)-2-{[(2R,3S)-2-{[(2R,3R,4S)-7-carbamimidamido-4-{[(2R)-2-{[(2R,3R,4R)-1,3-dihydroxy-2,4,6-trimethylheptylidene]amino}-1-hydroxypropylidene]amino}-1,2,3-trihydroxyheptylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)-3-methylbutylidene]amino}-3-hydroxybutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119173D          

108107  0  0  0  0            999 V2000
    3.4281    6.5851    4.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    5.3939    3.9349 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7505    4.4651    4.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    4.6945    3.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9241    3.5404    2.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8312    2.1847    3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.5223    1.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167    3.4341    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    4.7421    0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5005    5.0773   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    4.4191   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    4.0118   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.5355   -0.8480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    3.9378   -1.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4069    4.6656   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    2.4577   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    2.0284   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    1.6785   -2.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.2192   -2.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7332   -0.2761   -0.9303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1321    0.3147   -0.7328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7245   -0.1116    0.6106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0108    0.5160    0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723    1.7750    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4651    2.2505    1.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459    2.5631    1.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.2943   -3.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1105    0.4409   -4.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -1.8092   -3.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1576   -2.1515   -4.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -2.1977   -3.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -1.6188   -4.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -3.2006   -3.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -3.8096   -3.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8229   -2.9490   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -3.4274   -1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -1.5983   -2.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -0.5877   -2.0651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1756    0.7811   -2.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    0.9857   -3.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    1.7861   -2.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.5880   -0.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4580   -0.7406    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -1.6168   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -5.2869   -2.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7937   -6.1147   -3.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -5.5064   -1.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3866   -4.7808   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -4.6892    1.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -4.3168   -0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    7.1262    5.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    6.2591    5.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    7.2922    4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    5.7872    3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    3.6924    4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    5.0231    5.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    3.9761    5.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    4.3311    4.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    5.4652    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    3.6353    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    1.3666    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.0009    3.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    2.1272    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    2.6073    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    2.7627    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    5.6290    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289    4.1919   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.4892    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    5.8273   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    4.7156    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    3.9689   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    5.7266   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    4.5995   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    4.2370   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    2.0770   -3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -0.1408   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -1.3701   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -0.0350   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    1.4082   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997   -0.0102   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449    0.1171    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619   -1.1993    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076   -0.0587    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330    1.5346    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    2.2507    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    3.4944    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -0.0440   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.2308   -4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -2.3819   -2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -1.5092   -5.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -3.5768   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -3.8027   -4.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -1.2787   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.7911   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.6266   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.3503   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.6399    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -1.7322    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    0.0160   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.4281   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -5.7096   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -7.1731   -3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -5.7810   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -6.0436   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -5.2504   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -6.5761   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -5.0415    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -4.2267    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
  9  7  1  0  0  0  0
 20 19  1  0  0  0  0
  7  5  1  0  0  0  0
 35 37  1  0  0  0  0
  5  4  1  0  0  0  0
 23 22  1  0  0  0  0
  4  2  1  0  0  0  0
 38 37  1  0  0  0  0
  2  1  1  0  0  0  0
 19 27  1  0  0  0  0
  2  3  1  0  0  0  0
 38 39  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 39 41  1  0  0  0  0
  7  8  1  0  0  0  0
 27 29  1  0  0  0  0
 14 15  1  0  0  0  0
 19 18  1  0  0  0  0
 27 28  1  0  0  0  0
 22 21  1  0  0  0  0
 29 30  1  0  0  0  0
 18 16  1  0  0  0  0
 31 32  2  0  0  0  0
 29 31  1  0  0  0  0
 24 25  2  3  0  0  0
 16 14  1  0  0  0  0
 34 45  1  0  0  0  0
 24 23  1  0  0  0  0
 45 47  1  0  0  0  0
 16 17  2  0  0  0  0
 47 48  1  0  0  0  0
 31 33  1  0  0  0  0
 48 50  2  0  0  0  0
 14 13  1  0  0  0  0
 48 49  1  0  0  0  0
 21 20  1  0  0  0  0
 45 46  1  0  0  0  0
 13 11  1  0  0  0  0
 35 36  2  0  0  0  0
 39 40  2  0  0  0  0
 11 12  2  0  0  0  0
 38 42  1  0  0  0  0
 26 24  1  0  0  0  0
 42 44  1  0  0  0  0
 11  9  1  0  0  0  0
 42 43  1  0  0  0  0
 34 33  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 23 83  1  0  0  0  0
 22 81  1  0  0  0  0
 22 82  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 20 77  1  0  0  0  0
 20 78  1  0  0  0  0
 19 76  1  1  0  0  0
 27 87  1  1  0  0  0
 29 89  1  1  0  0  0
 33 91  1  0  0  0  0
 34 92  1  6  0  0  0
 37 93  1  0  0  0  0
 38 94  1  6  0  0  0
 41 95  1  0  0  0  0
 18 75  1  0  0  0  0
 14 71  1  6  0  0  0
 13 70  1  0  0  0  0
  9 66  1  1  0  0  0
  7 64  1  6  0  0  0
  5 60  1  6  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  2 54  1  6  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
 10 67  1  0  0  0  0
 10 68  1  0  0  0  0
 10 69  1  0  0  0  0
  8 65  1  0  0  0  0
 15 72  1  0  0  0  0
 15 73  1  0  0  0  0
 15 74  1  0  0  0  0
 28 88  1  0  0  0  0
 30 90  1  0  0  0  0
 25 84  1  0  0  0  0
 45101  1  6  0  0  0
 47105  1  0  0  0  0
 47106  1  0  0  0  0
 49107  1  0  0  0  0
 49108  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
 42 96  1  1  0  0  0
 44100  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
M  END

     RDKit          3D

108107  0  0  0  0  0  0  0  0999 V2000
    3.4281    6.5851    4.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    5.3939    3.9349 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7505    4.4651    4.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    4.6945    3.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    3.5404    2.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8312    2.1847    3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.5223    1.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167    3.4341    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    4.7421    0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5005    5.0773   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    4.4191   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    4.0118   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.5355   -0.8480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    3.9378   -1.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4069    4.6656   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    2.4577   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    2.0284   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    1.6785   -2.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.2192   -2.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7332   -0.2761   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    0.3147   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -0.1116    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0108    0.5160    0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723    1.7750    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4651    2.2505    1.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459    2.5631    1.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.2943   -3.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1105    0.4409   -4.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -1.8092   -3.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119173D          

108107  0  0  0  0            999 V2000
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    0.7369    0.0160   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.4281   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -5.7096   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7839   -5.7810   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6699   -5.2504   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -6.5761   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H58N8O11/c1-13(2)11-15(4)23(42)16(5)26(45)36-17(6)27(46)37-19(9-8-10-35-31(33)34)24(43)25(44)29(48)38-21(14(3)12-20(32)41)28(47)39-22(18(7)40)30(49)50/h13-19,21-25,40,42-44H,8-12H2,1-7H3,(H2,32,41)(H,36,45)(H,37,46)(H,38,48)(H,39,47)(H,49,50)(H4,33,34,35)/t14-,15+,16+,17+,18+,19-,21+,22+,23+,24+,25+/m0/s1

> <INCHI_KEY>
VIZHAVVFNZVQHE-JGMVBJFJSA-N

> <FORMULA>
C31H58N8O11

> <MOLECULAR_WEIGHT>
718.85

> <EXACT_MASS>
718.42250472

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.36888522500752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(2R,3S)-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-4-carbamoyl-3-methylbutanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-5.167796571643699

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.469494963732664

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1138822699635886

> <JCHEM_PKA_STRONGEST_BASIC>
11.98118321768927

> <JCHEM_POLAR_SURFACE_AREA>
339.61

> <JCHEM_REFRACTIVITY>
188.3719000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(2R,3S)-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-4-carbamoyl-3-methylbutanamido]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108107  0  0  0  0  0  0  0  0999 V2000
    3.4281    6.5851    4.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    5.3939    3.9349 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7505    4.4651    4.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    4.6945    3.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    3.5404    2.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8312    2.1847    3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.5223    1.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167    3.4341    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    4.7421    0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5005    5.0773   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    4.4191   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    4.0118   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.5355   -0.8480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    3.9378   -1.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4069    4.6656   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    2.4577   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    2.0284   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    1.6785   -2.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.2192   -2.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7332   -0.2761   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    0.3147   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -0.1116    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0108    0.5160    0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723    1.7750    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4651    2.2505    1.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459    2.5631    1.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.2943   -3.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1105    0.4409   -4.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -1.8092   -3.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1576   -2.1515   -4.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -2.1977   -3.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -1.6188   -4.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -3.2006   -3.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -3.8096   -3.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8229   -2.9490   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -3.4274   -1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -1.5983   -2.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -0.5877   -2.0651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1756    0.7811   -2.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    0.9857   -3.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    1.7861   -2.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.5880   -0.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4580   -0.7406    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -1.6168   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -5.2869   -2.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7937   -6.1147   -3.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -5.5064   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -4.7808   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -4.6892    1.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -4.3168   -0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    7.1262    5.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    6.2591    5.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    7.2922    4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    5.7872    3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    3.6924    4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    5.0231    5.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    3.9761    5.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    4.3311    4.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    5.4652    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    3.6353    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    1.3666    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.0009    3.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    2.1272    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    2.6073    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    2.7627    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    5.6290    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289    4.1919   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.4892    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    5.8273   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    4.7156    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    3.9689   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    5.7266   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    4.5995   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    4.2370   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    2.0770   -3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -0.1408   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -1.3701   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -0.0350   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    1.4082   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997   -0.0102   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449    0.1171    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619   -1.1993    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076   -0.0587    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330    1.5346    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    2.2507    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    3.4944    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -0.0440   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.2308   -4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -2.3819   -2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -1.5092   -5.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -3.5768   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -3.8027   -4.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -1.2787   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.7911   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.6266   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.3503   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.6399    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -1.7322    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    0.0160   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.4281   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -5.7096   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -7.1731   -3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -5.7810   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -6.0436   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -5.2504   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -6.5761   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -5.0415    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -4.2267    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
  9  7  1  0
 20 19  1  0
  7  5  1  0
 35 37  1  0
  5  4  1  0
 23 22  1  0
  4  2  1  0
 38 37  1  0
  2  1  1  0
 19 27  1  0
  2  3  1  0
 38 39  1  0
  5  6  1  0
  9 10  1  0
 39 41  1  0
  7  8  1  0
 27 29  1  0
 14 15  1  0
 19 18  1  0
 27 28  1  0
 22 21  1  0
 29 30  1  0
 18 16  1  0
 31 32  2  0
 29 31  1  0
 24 25  2  3
 16 14  1  0
 34 45  1  0
 24 23  1  0
 45 47  1  0
 16 17  2  0
 47 48  1  0
 31 33  1  0
 48 50  2  0
 14 13  1  0
 48 49  1  0
 21 20  1  0
 45 46  1  0
 13 11  1  0
 35 36  2  0
 39 40  2  0
 11 12  2  0
 38 42  1  0
 26 24  1  0
 42 44  1  0
 11  9  1  0
 42 43  1  0
 34 33  1  0
 26 85  1  0
 26 86  1  0
 23 83  1  0
 22 81  1  0
 22 82  1  0
 21 79  1  0
 21 80  1  0
 20 77  1  0
 20 78  1  0
 19 76  1  1
 27 87  1  1
 29 89  1  1
 33 91  1  0
 34 92  1  6
 37 93  1  0
 38 94  1  6
 41 95  1  0
 18 75  1  0
 14 71  1  6
 13 70  1  0
  9 66  1  1
  7 64  1  6
  5 60  1  6
  4 58  1  0
  4 59  1  0
  2 54  1  6
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  6 61  1  0
  6 62  1  0
  6 63  1  0
 10 67  1  0
 10 68  1  0
 10 69  1  0
  8 65  1  0
 15 72  1  0
 15 73  1  0
 15 74  1  0
 28 88  1  0
 30 90  1  0
 25 84  1  0
 45101  1  6
 47105  1  0
 47106  1  0
 49107  1  0
 49108  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 42 96  1  1
 44100  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.428   6.585   4.795  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.861   5.394   3.935  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.750   4.465   4.759  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.613   4.694   3.352  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.924   3.540   2.367  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.831   2.185   3.091  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.964   3.522   1.147  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.617   3.434   1.640  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.068   4.742   0.197  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.501   5.077  -0.213  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.246   4.419  -1.049  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.739   4.012  -2.100  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.111   4.535  -0.848  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.073   3.938  -1.762  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.407   4.666  -1.697  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.241   2.458  -1.345  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.840   2.028  -0.261  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.892   1.679  -2.272  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.008   0.219  -2.198  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.733  -0.276  -0.930  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.132   0.315  -0.733  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.724  -0.112   0.611  0.00  0.00           C+0
HETATM   23  N   UNK     0      -6.011   0.516   0.814  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.272   1.775   1.218  0.00  0.00           C+0
HETATM   25  N   UNK     0      -7.465   2.251   1.293  0.00  0.00           N+0
HETATM   26  N   UNK     0      -5.246   2.563   1.551  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.652  -0.294  -3.513  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.111   0.441  -4.638  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.502  -1.809  -3.750  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.158  -2.151  -4.976  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.023  -2.198  -3.872  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.256  -1.619  -4.643  0.00  0.00           O+0
HETATM   33  N   UNK     0      -0.598  -3.201  -3.046  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.740  -3.810  -3.105  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.823  -2.949  -2.392  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.767  -3.427  -1.766  0.00  0.00           O+0
HETATM   37  N   UNK     0       1.734  -1.598  -2.607  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.656  -0.588  -2.065  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.176   0.781  -2.556  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.143   0.986  -3.182  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.012   1.786  -2.236  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.783  -0.588  -0.521  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.458  -0.741   0.218  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.671  -1.617  -0.065  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.672  -5.287  -2.622  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.794  -6.115  -3.266  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.694  -5.506  -1.094  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.387  -4.781  -0.319  0.00  0.00           C+0
HETATM   49  N   UNK     0      -0.155  -4.689   1.020  0.00  0.00           N+0
HETATM   50  O   UNK     0      -1.408  -4.317  -0.817  0.00  0.00           O+0
HETATM   51  H   UNK     0       4.300   7.126   5.179  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.828   6.259   5.652  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.830   7.292   4.211  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.459   5.787   3.103  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.205   3.692   4.132  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.572   5.023   5.222  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.183   3.976   5.558  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.980   4.331   4.172  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.022   5.465   2.845  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.951   3.635   1.996  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.083   1.367   2.407  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.823   2.001   3.478  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.524   2.127   3.934  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.159   2.607   0.571  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.152   2.763   1.089  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.616   5.629   0.658  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.029   4.192  -0.583  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.067   5.489   0.628  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.513   5.827  -1.012  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.418   4.716   0.105  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.671   3.969  -2.781  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.283   5.727  -1.938  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.846   4.599  -0.694  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.127   4.237  -2.401  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.073   2.077  -3.191  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.975  -0.141  -2.144  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.799  -1.370  -0.943  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.125  -0.035  -0.051  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.087   1.408  -0.784  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.800  -0.010  -1.539  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.045   0.117   1.439  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.862  -1.199   0.616  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.808  -0.059   0.573  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.133   1.535   1.008  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.294   2.251   1.623  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.476   3.494   1.868  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.719  -0.044  -3.527  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.152   0.231  -4.695  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.985  -2.382  -2.954  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.830  -1.509  -5.638  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.245  -3.577  -2.349  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.021  -3.803  -4.168  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.089  -1.279  -3.332  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.630  -0.791  -2.526  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.550   2.627  -2.503  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.243   0.350  -0.193  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.616  -0.640   1.297  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.020  -1.732   0.067  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.737   0.016  -0.096  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.471  -2.428  -0.582  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.272  -5.710  -2.996  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.694  -7.173  -3.002  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.784  -5.781  -2.941  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.753  -6.044  -4.359  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.670  -5.250  -0.669  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.550  -6.576  -0.891  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.687  -5.042   1.458  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.839  -4.227   1.604  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    4    1    3   54                                             
CONECT    3    2   55   56   57                                             
CONECT    4    5    2   58   59                                             
CONECT    5    7    4    6   60                                             
CONECT    6    5   61   62   63                                             
CONECT    7    9    5    8   64                                             
CONECT    8    7   65                                                       
CONECT    9    7   10   11   66                                             
CONECT   10    9   67   68   69                                             
CONECT   11   13   12    9                                                  
CONECT   12   11                                                            
CONECT   13   14   11   70                                                  
CONECT   14   15   16   13   71                                             
CONECT   15   14   72   73   74                                             
CONECT   16   18   14   17                                                  
CONECT   17   16                                                            
CONECT   18   19   16   75                                                  
CONECT   19   20   27   18   76                                             
CONECT   20   19   21   77   78                                             
CONECT   21   22   20   79   80                                             
CONECT   22   23   21   81   82                                             
CONECT   23   22   24   83                                                  
CONECT   24   25   23   26                                                  
CONECT   25   24   84                                                       
CONECT   26   24   85   86                                                  
CONECT   27   19   29   28   87                                             
CONECT   28   27   88                                                       
CONECT   29   27   30   31   89                                             
CONECT   30   29   90                                                       
CONECT   31   32   29   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   91                                                  
CONECT   34   35   45   33   92                                             
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38   93                                                  
CONECT   38   37   39   42   94                                             
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   95                                                       
CONECT   42   38   44   43   96                                             
CONECT   43   42   97   98   99                                             
CONECT   44   42  100                                                       
CONECT   45   34   47   46  101                                             
CONECT   46   45  102  103  104                                             
CONECT   47   45   48  105  106                                             
CONECT   48   47   50   49                                                  
CONECT   49   48  107  108                                                  
CONECT   50   48                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  214    0
END

RDKit          3D

108107  0  0  0  0  0  0  0  0999 V2000
    3.4281    6.5851    4.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    5.3939    3.9349 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7505    4.4651    4.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    4.6945    3.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    3.5404    2.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8312    2.1847    3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.5223    1.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167    3.4341    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    4.7421    0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5005    5.0773   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    4.4191   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    4.0118   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.5355   -0.8480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    3.9378   -1.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4069    4.6656   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    2.4577   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    2.0284   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    1.6785   -2.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.2192   -2.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7332   -0.2761   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7245   -0.1116    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2723    1.7750    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4651    2.2505    1.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459    2.5631    1.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.2943   -3.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1105    0.4409   -4.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -1.8092   -3.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2564   -1.6188   -4.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -3.2006   -3.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -3.8096   -3.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8229   -2.9490   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -3.4274   -1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -1.5983   -2.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -0.5877   -2.0651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1756    0.7811   -2.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    0.9857   -3.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    1.7861   -2.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.5880   -0.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4580   -0.7406    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -1.6168   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 99  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2R,3R)-2-{[(2R,3S)-2-{[(2R,3R,4S)-7-carbamimidamido-4-{[(2R)-2-{[(2R,3R,4R)-1,3-dihydroxy-2,4,6-trimethylheptylidene]amino}-1-hydroxypropylidene]amino}-1,2,3-trihydroxyheptylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)-3-methylbutylidene]amino}-3-hydroxybutanoate	Generator

Chemical Formula

C₃₁H₅₈N₈O₁₁

Average Mass

718.8500 Da

Monoisotopic Mass

718.42250 Da

IUPAC Name

(2R,3R)-2-[(2R,3S)-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-4-carbamoyl-3-methylbutanamido]-3-hydroxybutanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H58N8O11/c1-13(2)11-15(4)23(42)16(5)26(45)36-17(6)27(46)37-19(9-8-10-35-31(33)34)24(43)25(44)29(48)38-21(14(3)12-20(32)41)28(47)39-22(18(7)40)30(49)50/h13-19,21-25,40,42-44H,8-12H2,1-7H3,(H2,32,41)(H,36,45)(H,37,46)(H,38,48)(H,39,47)(H,49,50)(H4,33,34,35)/t14-,15+,16+,17+,18+,19-,21+,22+,23+,24+,25+/m0/s1

InChI Key

VIZHAVVFNZVQHE-JGMVBJFJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Latrunculia sp.	JEOL database	D'Auria, M. V., et al, Tetrahedron 63, 131 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Gamma amino acid or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Fatty amide
Fatty acyl
Fatty acid
Hydroxy acid
Monosaccharide
N-acyl-amine
Primary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Monocarboxylic acid or derivatives
Carboximidamide
Carboxylic acid derivative
Carboxylic acid
Organopnictogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Imine
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-0.89	ALOGPS
logP	-5.2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	11.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	339.61 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	188.37 m³·mol⁻¹	ChemAxon
Polarizability	74.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17259994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16102116

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Palermo G, Riccio R, Bifulco G: Effect of electronegative substituents and angular dependence on the heteronuclear spin-spin coupling constant 3J(C-H): an empirical prediction equation derived by density functional theory calculations. J Org Chem. 2010 Mar 19;75(6):1982-91. doi: 10.1021/jo902704u. [PubMed:20184334 ]
D'Auria, M. V., et al. (2007). D'Auria, M. V., et al, Tetrahedron 63, 131 (2007). Tetrahedron.

Showing NP-Card for callipeltin J (NP0025083)

MOL for NP0025083 ( callipeltin J)

3D MOL for NP0025083 ( callipeltin J)

3D SDF for NP0025083 ( callipeltin J)

3D-SDF for NP0025083 ( callipeltin J)

PDB for NP0025083 ( callipeltin J)

3D PDB for NP0025083 ( callipeltin J)

SMILES for NP0025083 ( callipeltin J)

INCHI for NP0025083 ( callipeltin J)

Structure for NP0025083 ( callipeltin J)

3D Structure for NP0025083 ( callipeltin J)