NP-MRD: Showing NP-Card for Pestalazine B (NP0008054)

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Record Information

Version

2.0

Created at

2020-12-09 05:40:43 UTC

Updated at

2021-07-15 16:59:18 UTC

NP-MRD ID

NP0008054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pestalazine B

Provided By

NPAtlas

Description

(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]methyl}-1H-indol-1-yl)-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-3-one belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Pestalazine B is found in Pestalotiopsis and Pestalotiopsis theae. Based on a literature review very few articles have been published on (1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]methyl}-1H-indol-1-yl)-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119543D          

 85 92  0  0  0  0            999 V2000
    7.8116    2.6024   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    2.8731    0.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6827    1.8339    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    2.6942    0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7780    2.9247    1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3698    2.7087    1.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.5259    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.4357    1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.3405    1.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7436   -0.8704    2.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8087   -1.3808    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.2749    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.8753    0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.9437   -0.1762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6169   -1.5514   -1.6160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5262   -0.3582   -1.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3969   -0.2670   -2.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.6402   -3.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    0.2343   -2.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072   -0.0977   -1.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6597    0.8455   -1.3131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3039    2.2423   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149    3.1124   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    4.4524   -2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285    4.9612   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    4.1329    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0383    2.8063    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.3162   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -0.3345    0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -0.5235   -0.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.9220    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8246   -1.6341    1.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -2.9980    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -3.9947    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -5.2675    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -5.4983    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -4.5127   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -3.2171    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -2.3941   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -3.0967   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.4802   -2.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -3.1740   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -2.4678   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.0963    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    0.7709    2.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    2.0835    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    2.5281    3.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825    2.7201   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545    1.5529   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    3.3040   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    3.8929    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0359    2.3205    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.3644    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    1.0363    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    3.4360   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    1.6938    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    4.0172    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    3.4019    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    0.0436    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -1.6573    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.5948    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.7622    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -1.1733   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -2.3812   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    0.5780   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    0.8549   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -1.1216   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242    0.4639   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3772    0.7078   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4071    2.7891   -3.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    5.1061   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745    6.0130   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986    4.5715    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0904    2.2031    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -0.0783    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -1.2062    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -3.7925    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -6.0669    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -6.5076   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -4.6791   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -3.3483   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -4.0403   -3.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -3.4693   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -2.2070    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    0.0936    3.7334 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 13 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
 43 44  2  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46  5  1  0  0  0  0
 44 11  1  0  0  0  0
 31 14  1  0  0  0  0
 38 33  1  0  0  0  0
 44 39  1  0  0  0  0
 38 14  1  0  0  0  0
 30 16  1  0  0  0  0
 27 22  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  1  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  1  0  0  0
  6 58  1  0  0  0  0
  9 59  1  6  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 12 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 16 65  1  1  0  0  0
 19 66  1  0  0  0  0
 20 67  1  6  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 31 75  1  1  0  0  0
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 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
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 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 42 83  1  0  0  0  0
 43 84  1  0  0  0  0
 45 85  1  0  0  0  0
M  END

     RDKit          3D

 85 92  0  0  0  0  0  0  0  0999 V2000
    7.8116    2.6024   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    2.8731    0.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6827    1.8339    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    2.6942    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    2.9247    1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3698    2.7087    1.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.5259    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.4357    1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.3405    1.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7436   -0.8704    2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -1.3808    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.2749    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.8753    0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.9437   -0.1762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6169   -1.5514   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -0.3582   -1.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3969   -0.2670   -2.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.6402   -3.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    0.2343   -2.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072   -0.0977   -1.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6597    0.8455   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039    2.2423   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149    3.1124   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    4.4524   -2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285    4.9612   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    4.1329    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0383    2.8063    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.3162   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -0.3345    0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -0.5235   -0.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.9220    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8246   -1.6341    1.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -2.9980    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -3.9947    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -5.2675    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -5.4983    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -4.5127   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -3.2171    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -2.3941   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -3.0967   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.4802   -2.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -3.1740   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -2.4678   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.0963    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    0.7709    2.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    2.0835    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    2.5281    3.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825    2.7201   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545    1.5529   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    3.3040   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    3.8929    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0359    2.3205    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.3644    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    1.0363    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    3.4360   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    1.6938    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    4.0172    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    3.4019    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    0.0436    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -1.6573    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.5948    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.7622    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -1.1733   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -2.3812   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    0.5780   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    0.8549   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -1.1216   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242    0.4639   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3772    0.7078   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4071    2.7891   -3.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    5.1061   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745    6.0130   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986    4.5715    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0904    2.2031    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -0.0783    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -1.2062    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -3.7925    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -6.0669    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -6.5076   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -4.6791   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -3.3483   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -4.0403   -3.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -3.4693   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -2.2070    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    0.0936    3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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  2  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 13 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
  9 45  1  0
 45 46  1  0
 46 47  2  0
 46  5  1  0
 44 11  1  0
 31 14  1  0
 38 33  1  0
 44 39  1  0
 38 14  1  0
 30 16  1  0
 27 22  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  1
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  1
  6 58  1  0
  9 59  1  6
 10 60  1  0
 10 61  1  0
 12 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  1
 19 66  1  0
 20 67  1  6
 21 68  1  0
 21 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 31 75  1  1
 32 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 45 85  1  0
M  END


  Mrv1652307012119543D          

 85 92  0  0  0  0            999 V2000
    7.8116    2.6024   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    2.8731    0.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6827    1.8339    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    2.6942    0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7780    2.9247    1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3698    2.7087    1.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.5259    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.4357    1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.3405    1.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7436   -0.8704    2.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8087   -1.3808    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.2749    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.8753    0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.9437   -0.1762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6169   -1.5514   -1.6160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5262   -0.3582   -1.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7164    0.2343   -2.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072   -0.0977   -1.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6597    0.8455   -1.3131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3039    2.2423   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149    3.1124   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0383    2.8063    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.3162   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -0.3345    0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -0.5235   -0.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.9220    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8246   -1.6341    1.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -2.9980    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0503   -4.5127   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -3.2171    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -2.3941   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -3.0967   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.4802   -2.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -3.1740   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -2.4678   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.0963    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    0.7709    2.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    2.0835    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    2.5281    3.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825    2.7201   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545    1.5529   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6941   -0.0783    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2503   -3.7925    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7399   -6.5076   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2553   -2.2070    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    0.0936    3.7334 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 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
 43 44  2  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46  5  1  0  0  0  0
 44 11  1  0  0  0  0
 31 14  1  0  0  0  0
 38 33  1  0  0  0  0
 44 39  1  0  0  0  0
 38 14  1  0  0  0  0
 30 16  1  0  0  0  0
 27 22  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  1  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  1  0  0  0
  6 58  1  0  0  0  0
  9 59  1  6  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 12 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 16 65  1  1  0  0  0
 19 66  1  0  0  0  0
 20 67  1  6  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 31 75  1  1  0  0  0
 32 76  1  0  0  0  0
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 35 78  1  0  0  0  0
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 37 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 42 83  1  0  0  0  0
 43 84  1  0  0  0  0
 45 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2[C@@]2(N3C([H])=C(C4=C([H])C([H])=C([H])C([H])=C34)C([H])([H])[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C3=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])N(C(=O)[C@]([H])(N([H])C3=O)C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N6O4/c1-21(2)16-27-32(44)39-28(33(45)38-27)18-23-20-42(30-15-9-6-12-24(23)30)37-19-31-34(46)40-29(17-22-10-4-3-5-11-22)35(47)43(31)36(37)41-26-14-8-7-13-25(26)37/h3-15,20-21,27-29,31,36,41H,16-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/t27-,28+,29-,31+,36-,37+/m1/s1

> <INCHI_KEY>
XGDLDPOMNWGMAL-OHSSISEWSA-N

> <FORMULA>
C37H38N6O4

> <MOLECULAR_WEIGHT>
630.749

> <EXACT_MASS>
630.295453728

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
68.27600385361058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-1-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.662043079666666

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.359327920897515

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.758079569453708

> <JCHEM_PKA_STRONGEST_BASIC>
1.1261444709130843

> <JCHEM_POLAR_SURFACE_AREA>
124.57

> <JCHEM_REFRACTIVITY>
176.29469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 92  0  0  0  0  0  0  0  0999 V2000
    7.8116    2.6024   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    2.8731    0.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6827    1.8339    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    2.6942    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    2.9247    1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3698    2.7087    1.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.5259    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.4357    1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7436   -0.8704    2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -1.3808    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.2749    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4361   -1.9437   -0.1762 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7832   -5.4983    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -4.5127   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9622   -2.3941   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4380   -1.6573    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.5948    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.7622    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -1.1733   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       7.812   2.602  -0.618  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.132   2.873   0.739  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.683   1.834   1.682  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.681   2.694   0.516  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.778   2.925   1.660  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.370   2.709   1.220  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.688   1.526   1.613  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.445   1.436   1.691  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.513   0.341   1.946  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.744  -0.870   2.343  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.809  -1.381   1.311  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.433  -1.275   1.265  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.052  -1.875   0.164  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.436  -1.944  -0.176  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.617  -1.551  -1.616  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.526  -0.358  -1.593  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.397  -0.267  -2.789  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.943  -0.640  -3.891  0.00  0.00           O+0
HETATM   19  N   UNK     0      -4.716   0.234  -2.682  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.507  -0.098  -1.542  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.660   0.846  -1.313  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.304   2.242  -1.102  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.215   3.112  -2.174  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.884   4.452  -2.029  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.628   4.961  -0.774  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.707   4.133   0.308  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.038   2.806   0.133  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.679  -0.316  -0.350  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.181  -0.335   0.832  0.00  0.00           O+0
HETATM   30  N   UNK     0      -3.286  -0.524  -0.389  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.256  -0.922   0.592  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.825  -1.634   1.711  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.874  -2.998   1.281  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.639  -3.995   1.900  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.574  -5.268   1.348  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.783  -5.498   0.246  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.050  -4.513  -0.335  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.084  -3.217   0.185  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.962  -2.394  -0.552  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.090  -3.097  -1.722  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.324  -3.480  -2.167  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.480  -3.174  -1.456  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.385  -2.468  -0.274  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.128  -2.096   0.147  0.00  0.00           C+0
HETATM   45  N   UNK     0       4.443   0.771   2.977  0.00  0.00           N+0
HETATM   46  C   UNK     0       4.976   2.083   2.858  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.640   2.528   3.826  0.00  0.00           O+0
HETATM   48  H   UNK     0       7.082   2.720  -1.455  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.155   1.553  -0.668  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.649   3.304  -0.670  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.355   3.893   1.093  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.036   2.321   2.617  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.619   1.364   1.242  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.985   1.036   1.956  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.380   3.436  -0.284  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.548   1.694   0.032  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.802   4.017   1.908  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.868   3.402   0.632  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.164   0.044   1.090  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.438  -1.657   2.683  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.116  -0.595   3.223  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.116  -0.762   2.057  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.656  -1.173  -2.068  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.035  -2.381  -2.229  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.926   0.578  -1.598  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.091   0.855  -3.474  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.960  -1.122  -1.795  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.224   0.464  -0.424  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.377   0.708  -2.173  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.407   2.789  -3.183  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.824   5.106  -2.900  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.375   6.013  -0.713  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.499   4.572   1.284  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.090   2.203   1.025  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.694  -0.078   0.977  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.111  -1.206   2.594  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.250  -3.793   2.762  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.157  -6.067   1.804  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.740  -6.508  -0.180  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.416  -4.679  -1.216  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.223  -3.348  -2.289  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.492  -4.040  -3.089  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.470  -3.469  -1.792  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.255  -2.207   0.317  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.658   0.094   3.733  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3    4   51                                             
CONECT    3    2   52   53   54                                             
CONECT    4    2    5   55   56                                             
CONECT    5    4    6   46   57                                             
CONECT    6    5    7   58                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   45   59                                             
CONECT   10    9   11   60   61                                             
CONECT   11   10   12   44                                                  
CONECT   12   11   13   62                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15   31   38                                             
CONECT   15   14   16   63   64                                             
CONECT   16   15   17   30   65                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   66                                                  
CONECT   20   19   21   28   67                                             
CONECT   21   20   22   68   69                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24   70                                                  
CONECT   24   23   25   71                                                  
CONECT   25   24   26   72                                                  
CONECT   26   25   27   73                                                  
CONECT   27   26   22   74                                                  
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   16                                                  
CONECT   31   30   32   14   75                                             
CONECT   32   31   33   76                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   77                                                  
CONECT   35   34   36   78                                                  
CONECT   36   35   37   79                                                  
CONECT   37   36   38   80                                                  
CONECT   38   37   33   14                                                  
CONECT   39   13   40   44                                                  
CONECT   40   39   41   81                                                  
CONECT   41   40   42   82                                                  
CONECT   42   41   43   83                                                  
CONECT   43   42   44   84                                                  
CONECT   44   43   11   39                                                  
CONECT   45    9   46   85                                                  
CONECT   46   45   47    5                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   12                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   45                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  184    0
END

RDKit          3D

85 92  0  0  0  0  0  0  0  0999 V2000
    7.8116    2.6024   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    2.8731    0.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6827    1.8339    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    2.6942    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    2.9247    1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3698    2.7087    1.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.5259    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.4357    1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.3405    1.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7436   -0.8704    2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -1.3808    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.2749    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.8753    0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.9437   -0.1762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6169   -1.5514   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -0.3582   -1.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3969   -0.2670   -2.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.6402   -3.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    0.2343   -2.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072   -0.0977   -1.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6597    0.8455   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039    2.2423   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149    3.1124   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    4.4524   -2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285    4.9612   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    4.1329    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0383    2.8063    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.3162   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -0.3345    0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -0.5235   -0.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.9220    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8246   -1.6341    1.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -2.9980    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -3.9947    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -5.2675    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -5.4983    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -4.5127   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -3.2171    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -2.3941   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -3.0967   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.4802   -2.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -3.1740   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -2.4678   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.0963    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    0.7709    2.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    2.0835    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    2.5281    3.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825    2.7201   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545    1.5529   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    3.3040   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    3.8929    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0359    2.3205    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.3644    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    1.0363    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    3.4360   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    1.6938    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    4.0172    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    3.4019    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    0.0436    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -1.6573    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.5948    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.7622    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -1.1733   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -2.3812   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    0.5780   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    0.8549   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -1.1216   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242    0.4639   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3772    0.7078   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4071    2.7891   -3.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    5.1061   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745    6.0130   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986    4.5715    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0904    2.2031    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -0.0783    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -1.2062    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -3.7925    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -6.0669    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -6.5076   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -4.6791   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -3.3483   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -4.0403   -3.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -3.4693   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -2.2070    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    0.0936    3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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  2  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
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 26 27  2  0
 20 28  1  0
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 31 32  1  0
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 36 37  1  0
 37 38  2  0
 13 39  1  0
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 41 42  2  0
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 43 44  2  0
  9 45  1  0
 45 46  1  0
 46 47  2  0
 46  5  1  0
 44 11  1  0
 31 14  1  0
 38 33  1  0
 44 39  1  0
 38 14  1  0
 30 16  1  0
 27 22  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  1
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  1
  6 58  1  0
  9 59  1  6
 10 60  1  0
 10 61  1  0
 12 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  1
 19 66  1  0
 20 67  1  6
 21 68  1  0
 21 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 31 75  1  1
 32 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 45 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₃₈N₆O₄

Average Mass

630.7490 Da

Monoisotopic Mass

630.29545 Da

IUPAC Name

(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-1-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1NC(=O)[C@H](CC2=CN(C3=CC=CC=C23)[C@]23C[C@@H]4N([C@H]2NC2=CC=CC=C32)C(=O)[C@@H](CC2=CC=CC=C2)NC4=O)NC1=O

InChI Identifier

InChI=1S/C37H38N6O4/c1-21(2)16-27-32(44)39-28(33(45)38-27)18-23-20-42(30-15-9-6-12-24(23)30)37-19-31-34(46)40-29(17-22-10-4-3-5-11-22)35(47)43(31)36(37)41-26-14-8-7-13-25(26)37/h3-15,20-21,27-29,31,36,41H,16-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/t27-,28+,29-,31+,36-,37+/m1/s1

InChI Key

XGDLDPOMNWGMAL-OHSSISEWSA-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
Pestalotiopsis	NPAtlas	18855443
Pseudopestalotiopsis theae	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
N-alkylindole
3-alkylindole
Indole
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Amine
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.92	ALOGPS
logP	3.66	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.76	ChemAxon
pKa (Strongest Basic)	1.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	176.29 m³·mol⁻¹	ChemAxon
Polarizability	68.28 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005378

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25158703

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pestalazine B (NP0008054)

MOL for NP0008054 (Pestalazine B)

3D MOL for NP0008054 (Pestalazine B)

3D SDF for NP0008054 (Pestalazine B)

3D-SDF for NP0008054 (Pestalazine B)

PDB for NP0008054 (Pestalazine B)

3D PDB for NP0008054 (Pestalazine B)

SMILES for NP0008054 (Pestalazine B)

INCHI for NP0008054 (Pestalazine B)

Structure for NP0008054 (Pestalazine B)

3D Structure for NP0008054 (Pestalazine B)