NP-MRD: Showing NP-Card for Tubulysin I (NP0005495)

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Record Information

Version

2.0

Created at

2020-12-09 02:43:27 UTC

Updated at

2021-07-15 16:52:10 UTC

NP-MRD ID

NP0005495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tubulysin I

Provided By

NPAtlas

Description

(2S,4R)-4-[({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-N-[(acetyloxy)methyl]-2-({hydroxy[(2R)-1-methylpiperidin-2-yl]methylidene}amino)-3-methylpentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-5-(4-hydroxyphenyl)-2-methylpentanoic 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. Tubulysin I is found in Archangium gephyra. Based on a literature review very few articles have been published on (2S,4R)-4-[({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-N-[(acetyloxy)methyl]-2-({hydroxy[(2R)-1-methylpiperidin-2-yl]methylidene}amino)-3-methylpentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

115117  0  0  0  0            999 V2000
    6.2989    0.1347   -3.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.0546   -2.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4837    1.2348   -1.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9925    1.1000   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    1.1691    0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1372   -0.0062    0.9287 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -1.2395    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -1.3436    0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -2.4196    1.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7910   -3.6233    0.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8021   -4.8445    1.6776 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1136   -4.7947    2.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1981   -3.5403    3.2292 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0171   -2.3313    2.4526 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.2038   -2.1795    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    1.3991    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.7778    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    2.1908   -0.5497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    2.8815   -1.7222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4378    4.1464   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    4.9591   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    6.3102   -2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    4.5845   -3.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    2.3196   -0.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2260    1.5265   -1.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2482    1.5024   -1.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7284    0.6874   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.0618   -2.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.0671   -4.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    2.1739   -2.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    0.7634    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    0.1069    0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -0.4687    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -1.2308    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   -1.6503    2.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869   -1.5035    0.6365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5100   -2.2276    0.7723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6595   -1.3910    0.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8216   -0.1624    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5973   -0.1524    2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7486    1.0229    3.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1020    2.1701    2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790    3.3269    3.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3250    2.1679    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1898    0.9850    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376   -3.5875    0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2883   -3.7682   -1.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2206   -3.1246   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569   -5.2503   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368   -5.7962   -2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5250   -5.9479   -1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.3552    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    0.5723    1.7645 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    3.6687    0.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3431    4.2691    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    4.6213   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    1.1679   -3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -0.3992   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -0.4211   -4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.0264   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.9098   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    2.1566   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    0.1532   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280    1.2764   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.9555    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    2.0537    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.0470    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -2.6828    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -3.6439    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.5909    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -4.7008    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -5.7795    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -4.9214    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -5.6474    3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527   -3.4834    3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -3.6024    4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576   -2.1044    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -3.1042    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638   -1.3680    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    3.1175   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    2.1941   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2806   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    7.0447   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    6.4762   -2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.7135    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    1.7625   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.4499   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    2.4849   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -0.7887   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    0.5410   -4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -0.3682   -4.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -1.1284   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6262   -2.3440    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6315   -1.9231    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5139   -1.0858   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0924   -1.0510    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3562    1.0454    3.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430    3.5171    4.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    3.0746    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665    0.9847   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -4.2254    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4977   -4.1336    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212   -3.4801   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -2.9845   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741   -2.1853   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641   -3.8087   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3851   -5.4185   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -0.7711    3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    3.5102    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    5.2858    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    3.7029    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    4.2671    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    4.1665   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    5.2784   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    5.3577   -1.0157 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 33 52  2  0  0  0  0
 52 53  1  0  0  0  0
 24 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 14  9  1  0  0  0  0
 53 31  1  0  0  0  0
 45 39  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  6  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  1  0  0  0
  6 67  1  0  0  0  0
  9 68  1  1  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 11 71  1  0  0  0  0
 11 72  1  0  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 75  1  0  0  0  0
 13 76  1  0  0  0  0
 15 77  1  0  0  0  0
 15 78  1  0  0  0  0
 15 79  1  0  0  0  0
 19 80  1  0  0  0  0
 19 81  1  0  0  0  0
 22 82  1  0  0  0  0
 22 83  1  0  0  0  0
 22 84  1  0  0  0  0
 24 85  1  1  0  0  0
 25 86  1  0  0  0  0
 25 87  1  0  0  0  0
 26 88  1  6  0  0  0
 29 89  1  0  0  0  0
 29 90  1  0  0  0  0
 29 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  1  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 40 96  1  0  0  0  0
 41 97  1  0  0  0  0
 43 98  1  0  0  0  0
 44 99  1  0  0  0  0
 45100  1  0  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
 47103  1  6  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 51107  1  0  0  0  0
 52108  1  0  0  0  0
 54109  1  1  0  0  0
 55110  1  0  0  0  0
 55111  1  0  0  0  0
 55112  1  0  0  0  0
 56113  1  0  0  0  0
 56114  1  0  0  0  0
 56115  1  0  0  0  0
M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
    6.2989    0.1347   -3.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.0546   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    1.2348   -1.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9925    1.1000   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    1.1691    0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1372   -0.0062    0.9287 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -1.2395    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -1.3436    0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -2.4196    1.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7910   -3.6233    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -4.8445    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -4.7947    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981   -3.5403    3.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171   -2.3313    2.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -2.1795    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    1.3991    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.7778    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    2.1908   -0.5497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    2.8815   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    4.1464   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    4.9591   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118033D          

115117  0  0  0  0            999 V2000
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    3.6909    7.0447   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    6.4762   -2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5418    1.7625   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.4499   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0915    5.3577   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 14  9  1  0  0  0  0
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 56114  1  0  0  0  0
 56115  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H59N5O10S/c1-9-24(4)35(43-37(50)32-12-10-11-17-44(32)8)39(51)45(22-54-26(6)46)33(23(2)3)20-34(55-27(7)47)38-42-31(21-56-38)36(49)41-29(18-25(5)40(52)53)19-28-13-15-30(48)16-14-28/h13-16,21,23-25,29,32-35,48H,9-12,17-20,22H2,1-8H3,(H,41,49)(H,43,50)(H,52,53)/t24-,25-,29+,32+,33+,34+,35-/m0/s1

> <INCHI_KEY>
ADNHOQYEDVQAGD-XYFJCUIBSA-N

> <FORMULA>
C40H59N5O10S

> <MOLECULAR_WEIGHT>
802.0

> <EXACT_MASS>
801.398264294

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
86.82374726807836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-N-[(acetyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
1.9207405488175038

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.504952382197695

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6915253267734127

> <JCHEM_PKA_STRONGEST_BASIC>
7.083798175876684

> <JCHEM_POLAR_SURFACE_AREA>
204.77

> <JCHEM_REFRACTIVITY>
208.07510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-4-({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-N-[(acetyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
    6.2989    0.1347   -3.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.0546   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    1.2348   -1.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9925    1.1000   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    1.1691    0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1372   -0.0062    0.9287 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -1.2395    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -1.3436    0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -2.4196    1.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7910   -3.6233    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -4.8445    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -4.7947    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981   -3.5403    3.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171   -2.3313    2.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -2.1795    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    1.3991    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.7778    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    2.1908   -0.5497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    2.8815   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    4.1464   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    4.9591   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    6.3102   -2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    4.5845   -3.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    2.3196   -0.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2260    1.5265   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    1.5024   -1.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7284    0.6874   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.0618   -2.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.0671   -4.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    2.1739   -2.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    0.7634    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    0.1069    0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -0.4687    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -1.2308    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   -1.6503    2.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869   -1.5035    0.6365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5100   -2.2276    0.7723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6595   -1.3910    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8216   -0.1624    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5973   -0.1524    2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7486    1.0229    3.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1020    2.1701    2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790    3.3269    3.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3250    2.1679    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1898    0.9850    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376   -3.5875    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -3.7682   -1.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2206   -3.1246   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569   -5.2503   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368   -5.7962   -2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5250   -5.9479   -1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.3552    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    0.5723    1.7645 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    3.6687    0.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3431    4.2691    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    4.6213   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    1.1679   -3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -0.3992   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -0.4211   -4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.0264   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.9098   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    2.1566   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    0.1532   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280    1.2764   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.9555    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    2.0537    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.0470    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -2.6828    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -3.6439    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.5909    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -4.7008    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -5.7795    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -4.9214    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -5.6474    3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527   -3.4834    3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -3.6024    4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576   -2.1044    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -3.1042    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638   -1.3680    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    3.1175   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    2.1941   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2806   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    7.0447   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    6.4762   -2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.7135    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    1.7625   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.4499   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    2.4849   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -0.7887   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    0.5410   -4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -0.3682   -4.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -1.1284   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6262   -2.3440    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6315   -1.9231    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5139   -1.0858   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0924   -1.0510    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3562    1.0454    3.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430    3.5171    4.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    3.0746    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665    0.9847   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -4.2254    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4977   -4.1336    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212   -3.4801   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -2.9845   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741   -2.1853   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641   -3.8087   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3851   -5.4185   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -0.7711    3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    3.5102    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    5.2858    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    3.7029    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    4.2671    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    4.1665   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    5.2784   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    5.3577   -1.0157 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 37 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 33 52  2  0
 52 53  1  0
 24 54  1  0
 54 55  1  0
 54 56  1  0
 14  9  1  0
 53 31  1  0
 45 39  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  6
  4 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  1
  6 67  1  0
  9 68  1  1
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 15 77  1  0
 15 78  1  0
 15 79  1  0
 19 80  1  0
 19 81  1  0
 22 82  1  0
 22 83  1  0
 22 84  1  0
 24 85  1  1
 25 86  1  0
 25 87  1  0
 26 88  1  6
 29 89  1  0
 29 90  1  0
 29 91  1  0
 36 92  1  0
 37 93  1  1
 38 94  1  0
 38 95  1  0
 40 96  1  0
 41 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
 47103  1  6
 48104  1  0
 48105  1  0
 48106  1  0
 51107  1  0
 52108  1  0
 54109  1  1
 55110  1  0
 55111  1  0
 55112  1  0
 56113  1  0
 56114  1  0
 56115  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       6.299   0.135  -3.205  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.333   0.055  -2.042  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.484   1.235  -1.114  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.992   1.100  -0.648  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.724   1.169   0.126  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.137  -0.006   0.929  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.448  -1.240   0.915  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.437  -1.344   0.176  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.813  -2.420   1.697  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.791  -3.623   0.751  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.802  -4.845   1.678  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.114  -4.795   2.424  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.198  -3.540   3.229  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.017  -2.331   2.453  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.204  -2.180   1.646  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.298   1.399   0.217  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.638   0.778   1.186  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.422   2.191  -0.550  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.901   2.882  -1.722  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.438   4.146  -1.475  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.942   4.959  -2.461  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.509   6.310  -2.172  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.942   4.585  -3.662  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.005   2.320  -0.156  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.226   1.527  -1.152  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.248   1.502  -1.003  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.728   0.687  -2.076  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.711   1.062  -2.953  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.079   0.067  -4.013  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.239   2.174  -2.838  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.711   0.763   0.236  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.847   0.107   0.383  0.00  0.00           N+0
HETATM   33  C   UNK     0      -3.130  -0.469   1.512  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.389  -1.231   1.701  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.673  -1.650   2.833  0.00  0.00           O+0
HETATM   36  N   UNK     0      -5.287  -1.504   0.637  0.00  0.00           N+0
HETATM   37  C   UNK     0      -6.510  -2.228   0.772  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.660  -1.391   0.340  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.822  -0.162   1.141  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.597  -0.152   2.264  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.749   1.023   3.018  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.102   2.170   2.607  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.279   3.327   3.389  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.325   2.168   1.485  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.190   0.985   0.752  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.538  -3.587   0.184  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.288  -3.768  -1.257  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.221  -3.125  -2.223  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.357  -5.250  -1.533  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.337  -5.796  -2.006  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.525  -5.948  -1.258  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.197  -0.355   2.517  0.00  0.00           C+0
HETATM   53  S   UNK     0      -0.980   0.572   1.765  0.00  0.00           S+0
HETATM   54  C   UNK     0       0.532   3.669   0.155  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.343   4.269   1.290  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.266   4.621  -0.944  0.00  0.00           C+0
HETATM   57  H   UNK     0       6.476   1.168  -3.546  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.248  -0.399  -2.947  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.878  -0.421  -4.076  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.313  -0.026  -2.462  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.545  -0.910  -1.536  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.535   2.157  -1.681  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.136   0.153  -0.135  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.628   1.276  -1.530  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.122   1.956   0.038  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.143   2.054   0.773  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.977   0.047   1.544  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.010  -2.683   2.456  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.626  -3.644   0.054  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.787  -3.591   0.268  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.001  -4.701   2.445  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.649  -5.779   1.127  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.941  -4.921   1.707  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.175  -5.647   3.132  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.253  -3.483   3.633  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.541  -3.602   4.109  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.858  -2.104   0.588  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.843  -3.104   1.658  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.864  -1.368   1.957  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.001   3.118  -2.404  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.470   2.194  -2.344  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.836   6.281  -1.111  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.691   7.045  -2.332  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.340   6.476  -2.866  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.950   1.714   0.804  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.542   1.763  -2.191  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.570   0.450  -1.019  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.752   2.485  -0.951  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.631  -0.789  -3.574  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.595   0.541  -4.871  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.125  -0.368  -4.417  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.995  -1.128  -0.313  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.626  -2.344   1.927  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.632  -1.923   0.364  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.514  -1.086  -0.745  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.092  -1.051   2.570  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.356   1.045   3.903  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.643   3.517   4.150  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.825   3.075   1.177  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.566   0.985  -0.148  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.757  -4.225   0.721  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.498  -4.134   0.462  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.221  -3.480  -1.454  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.256  -2.985  -1.861  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.874  -2.185  -2.679  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.364  -3.809  -3.132  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.385  -5.418  -1.221  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.254  -0.771   3.541  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.502   3.510   0.657  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.939   5.286   1.482  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.189   3.703   2.240  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.427   4.267   1.090  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.039   4.167  -1.896  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.628   5.278  -0.672  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.091   5.358  -1.016  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4    5   62                                             
CONECT    4    3   63   64   65                                             
CONECT    5    3    6   16   66                                             
CONECT    6    5    7   67                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   68                                             
CONECT   10    9   11   69   70                                             
CONECT   11   10   12   71   72                                             
CONECT   12   11   13   73   74                                             
CONECT   13   12   14   75   76                                             
CONECT   14   13   15    9                                                  
CONECT   15   14   77   78   79                                             
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20   80   81                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   82   83   84                                             
CONECT   23   21                                                            
CONECT   24   18   25   54   85                                             
CONECT   25   24   26   86   87                                             
CONECT   26   25   27   31   88                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   89   90   91                                             
CONECT   30   28                                                            
CONECT   31   26   32   53                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   52                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   92                                                  
CONECT   37   36   38   46   93                                             
CONECT   38   37   39   94   95                                             
CONECT   39   38   40   45                                                  
CONECT   40   39   41   96                                                  
CONECT   41   40   42   97                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   98                                                       
CONECT   44   42   45   99                                                  
CONECT   45   44   39  100                                                  
CONECT   46   37   47  101  102                                             
CONECT   47   46   48   49  103                                             
CONECT   48   47  104  105  106                                             
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49  107                                                       
CONECT   52   33   53  108                                                  
CONECT   53   52   31                                                       
CONECT   54   24   55   56  109                                             
CONECT   55   54  110  111  112                                             
CONECT   56   54  113  114  115                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   54                                                            
CONECT  110   55                                                            
CONECT  111   55                                                            
CONECT  112   55                                                            
CONECT  113   56                                                            
CONECT  114   56                                                            
CONECT  115   56                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  234    0
END

RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4R)-4-[({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-N-[(acetyloxy)methyl]-2-({hydroxy[(2R)-1-methylpiperidin-2-yl]methylidene}amino)-3-methylpentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-5-(4-hydroxyphenyl)-2-methylpentanoate	Generator

Chemical Formula

C₄₀H₅₉N₅O₁₀S

Average Mass

802.0000 Da

Monoisotopic Mass

801.39826 Da

IUPAC Name

(2S,4R)-4-({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-N-[(acetyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(C)=O)[C@H](C[C@@H](OC(C)=O)C1=NC(=CS1)C(=O)N[C@H](C[C@H](C)C(O)=O)CC1=CC=C(O)C=C1)C(C)C

InChI Identifier

InChI=1S/C40H59N5O10S/c1-9-24(4)35(43-37(50)32-12-10-11-17-44(32)8)39(51)45(22-54-26(6)46)33(23(2)3)20-34(55-27(7)47)38-42-31(21-56-38)36(49)41-29(18-25(5)40(52)53)19-28-13-15-30(48)16-14-28/h13-16,21,23-25,29,32-35,48H,9-12,17-20,22H2,1-8H3,(H,41,49)(H,43,50)(H,52,53)/t24-,25-,29+,32+,33+,34+,35-/m0/s1

InChI Key

ADNHOQYEDVQAGD-XYFJCUIBSA-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
Archangium gephyra	NPAtlas	15372566

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
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Gamma amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
Piperidinecarboxamide
2-piperidinecarboxamide
Tricarboxylic acid or derivatives
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
2-heteroaryl carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
2,4-disubstituted 1,3-thiazole
Monocyclic benzene moiety
Piperidine
N-acyl-amine
Benzenoid
Thiazole
Heteroaromatic compound
Tertiary carboxylic acid amide
Azole
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid
Azacycle
Organoheterocyclic compound
Amine
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.43	ALOGPS
logP	1.92	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	7.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.77 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	208.08 m³·mol⁻¹	ChemAxon
Polarizability	86.82 Å³	ChemAxon
Number of Rings	3	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

NPA011260

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9597815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11422937

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tubulysin I (NP0005495)

MOL for NP0005495 (Tubulysin I)

3D MOL for NP0005495 (Tubulysin I)

3D SDF for NP0005495 (Tubulysin I)

3D-SDF for NP0005495 (Tubulysin I)

PDB for NP0005495 (Tubulysin I)

3D PDB for NP0005495 (Tubulysin I)

SMILES for NP0005495 (Tubulysin I)

INCHI for NP0005495 (Tubulysin I)

Structure for NP0005495 (Tubulysin I)

3D Structure for NP0005495 (Tubulysin I)