NP-MRD: Showing NP-Card for Pentaminomycin A (NP0017747)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 02:24:50 UTC

Updated at

2021-07-15 17:26:20 UTC

NP-MRD ID

NP0017747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pentaminomycin A

Provided By

NPAtlas

Description

Pentaminomycin A is found in Streptomyces. Pentaminomycin A was first documented in 2018 (PMID: 29513529). Based on a literature review very few articles have been published on Pentaminomycin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107283D          

 99101  0  0  0  0            999 V2000
   -2.3089   -5.6190   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -5.5142   -1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3100   -6.2884   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -4.1739   -2.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4944   -3.1993   -1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3677   -1.9718   -1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.7651   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    0.2962   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.4657   -0.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5126   -1.5569   -0.9079 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7319   -0.9865   -0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7529   -2.1068   -0.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9819   -1.7842    0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -0.5876    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -2.7673    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -3.3919   -0.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -3.0986    1.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.0668    0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.3911    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.6824    2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    2.5823   -0.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2174    3.4560    0.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2604    4.6791   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7520   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    5.9707   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    6.7443   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    8.0653   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    8.6093   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    7.8224    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    6.5218    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    5.9404   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    3.2117   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    2.6269   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    3.0664   -0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.5195    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5048    2.1509    2.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0143    1.1484    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    3.1257    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.9272    0.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.3191   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -0.2776   -1.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6748    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3272   -1.8684    1.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6543   -1.7164    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -3.1681    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -2.0299    0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -2.9666    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -3.7332    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -4.6832    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -6.3504   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -6.0997    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -6.0732   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -6.0307   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -5.9185   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -7.3634   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -3.7014   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -4.3166   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -3.7063   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.9758   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.3799   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -2.4146   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -1.7973   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -0.1195   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -0.8238    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -2.3829   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -3.0370    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858   -0.2000    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -4.1105   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117   -4.0719    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -2.3355    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6740    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.2420   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772    2.8886    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.8012    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    3.9193   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    6.3340   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    8.6494   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    9.6360   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    8.2115    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    5.8751    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    4.2676    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.7990    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    2.7368    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    0.1737    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.5641    4.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    1.0505    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    3.8176    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.6015    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    3.7367    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.5882    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -2.4221   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -1.0327    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -1.0880   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125   -1.1795    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -2.6954    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -3.0851    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -3.4731    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -3.9624    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.4735    1.5453 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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47  5  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  1  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  1  0  0  0
  6 59  1  0  0  0  0
  9 60  1  6  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 14 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  0  0  0  0
 17 70  1  0  0  0  0
 18 71  1  0  0  0  0
 21 72  1  6  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 32 81  1  0  0  0  0
 35 82  1  1  0  0  0
 36 83  1  1  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
 42 91  1  6  0  0  0
 43 92  1  1  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 45 96  1  0  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 46 99  1  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   -2.3089   -5.6190   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -5.5142   -1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3100   -6.2884   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -4.1739   -2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -3.1993   -1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3677   -1.9718   -1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.7651   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    0.2962   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.4657   -0.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5126   -1.5569   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.9865   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -2.1068   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819   -1.7842    0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -0.5876    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -2.7673    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -3.3919   -0.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -3.0986    1.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.0668    0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.3911    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.6824    2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    2.5823   -0.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2174    3.4560    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    4.6791   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7520   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    5.9707   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    6.7443   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    8.0653   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    8.6093   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    7.8224    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    6.5218    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    5.9404   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    3.2117   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    2.6269   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    3.0664   -0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.5195    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5048    2.1509    2.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0143    1.1484    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    3.1257    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.9272    0.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.3191   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -0.2776   -1.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6748    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3272   -1.8684    1.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6543   -1.7164    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -3.1681    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -2.0299    0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -2.9666    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -3.7332    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -4.6832    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -6.3504   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -6.0997    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -6.0732   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -6.0307   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -5.9185   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -7.3634   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -3.7014   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -4.3166   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -3.7063   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.9758   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.3799   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -2.4146   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -1.7973   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -0.1195   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -0.8238    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -2.3829   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -3.0370    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858   -0.2000    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -4.1105   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117   -4.0719    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -2.3355    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6740    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.2420   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772    2.8886    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.8012    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    3.9193   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    6.3340   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    8.6494   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    9.6360   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    8.2115    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    5.8751    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    4.2676    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.7990    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    2.7368    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    0.1737    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.5641    4.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    1.0505    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    3.8176    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.6015    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    3.7367    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.5882    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -2.4221   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -1.0327    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -1.0880   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125   -1.1795    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -2.6954    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -3.0851    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -3.4731    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -3.9624    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.4735    1.5453 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  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47  5  1  0
 31 23  1  0
 31 26  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  1
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  1
  6 59  1  0
  9 60  1  6
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 21 72  1  6
 22 73  1  0
 22 74  1  0
 24 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 32 81  1  0
 35 82  1  1
 36 83  1  1
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 42 91  1  6
 43 92  1  1
 44 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
M  END


  Mrv1652307042107283D          

 99101  0  0  0  0            999 V2000
   -2.3089   -5.6190   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -5.5142   -1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3100   -6.2884   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -4.1739   -2.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4944   -3.1993   -1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3677   -1.9718   -1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.7651   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    0.2962   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.4657   -0.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5126   -1.5569   -0.9079 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7319   -0.9865   -0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7529   -2.1068   -0.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9819   -1.7842    0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -0.5876    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -2.7673    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -3.3919   -0.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -3.0986    1.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.0668    0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.3911    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.6824    2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    2.5823   -0.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2174    3.4560    0.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2604    4.6791   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7520   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    5.9707   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    6.7443   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    8.0653   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    8.6093   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    7.8224    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    6.5218    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    5.9404   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    3.2117   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    2.6269   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    3.0664   -0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.5195    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5048    2.1509    2.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0143    1.1484    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    3.1257    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.9272    0.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.3191   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -0.2776   -1.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6748    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3272   -1.8684    1.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6543   -1.7164    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -3.1681    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -2.0299    0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -2.9666    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -3.7332    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -4.6832    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -6.3504   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -6.0997    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -6.0732   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -6.0307   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -5.9185   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -7.3634   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -3.7014   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -4.3166   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -3.7063   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.9758   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.3799   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -2.4146   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -1.7973   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -0.1195   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -0.8238    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -2.3829   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -3.0370    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858   -0.2000    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -4.1105   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117   -4.0719    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -2.3355    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6740    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.2420   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772    2.8886    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.8012    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    3.9193   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    6.3340   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    8.6494   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    9.6360   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    8.2115    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    5.8751    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    4.2676    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.7990    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    2.7368    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    0.1737    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.5641    4.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    1.0505    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    3.8176    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.6015    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    3.7367    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.5882    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -2.4221   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -1.0327    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -1.0880   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125   -1.1795    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -2.6954    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -3.0851    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -3.4731    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -3.9624    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.4735    1.5453 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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47  5  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  1  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  1  0  0  0
  6 59  1  0  0  0  0
  9 60  1  6  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 14 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  0  0  0  0
 17 70  1  0  0  0  0
 18 71  1  0  0  0  0
 21 72  1  6  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 32 81  1  0  0  0  0
 35 82  1  1  0  0  0
 36 83  1  1  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
 42 91  1  6  0  0  0
 43 92  1  1  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 45 96  1  0  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 46 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H51N9O6/c1-17(2)14-24-30(45)40-27(19(5)6)32(47)41-26(18(3)4)31(46)39-25(15-20-16-36-22-11-8-7-10-21(20)22)29(44)37-23(28(43)38-24)12-9-13-42(48)33(34)35/h7-8,10-11,16-19,23-27,36,48H,9,12-15H2,1-6H3,(H3,34,35)(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)/t23-,24+,25-,26+,27-/m0/s1

> <INCHI_KEY>
UMAAYOBTEPKWOX-HYFAGJRRSA-N

> <FORMULA>
C33H51N9O6

> <MOLECULAR_WEIGHT>
669.828

> <EXACT_MASS>
669.396230398

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.7414797299224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxy-N-{3-[(2S,5R,8S,11R,14S)-14-[(1H-indol-3-yl)methyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-bis(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propyl}guanidine

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.8614370337263126

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.101162121319344

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.652326467072093

> <JCHEM_PKA_STRONGEST_BASIC>
9.582636438854738

> <JCHEM_POLAR_SURFACE_AREA>
234.63

> <JCHEM_REFRACTIVITY>
189.04770000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-N-{3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   -2.3089   -5.6190   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -5.5142   -1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3100   -6.2884   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -4.1739   -2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -3.1993   -1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3677   -1.9718   -1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.7651   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    0.2962   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.4657   -0.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5126   -1.5569   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.9865   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -2.1068   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819   -1.7842    0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -0.5876    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -2.7673    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -3.3919   -0.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -3.0986    1.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.0668    0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.3911    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.6824    2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    2.5823   -0.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2174    3.4560    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    4.6791   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7520   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    5.9707   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    6.7443   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    8.0653   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    8.6093   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    7.8224    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    6.5218    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    5.9404   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    3.2117   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    2.6269   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    3.0664   -0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.5195    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5048    2.1509    2.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0143    1.1484    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    3.1257    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.9272    0.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.3191   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -0.2776   -1.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6748    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3272   -1.8684    1.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6543   -1.7164    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -3.1681    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -2.0299    0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -2.9666    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -3.7332    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -4.6832    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -6.3504   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -6.0997    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -6.0732   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -6.0307   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -5.9185   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -7.3634   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -3.7014   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -4.3166   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -3.7063   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.9758   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.3799   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -2.4146   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -1.7973   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -0.1195   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -0.8238    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -2.3829   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -3.0370    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858   -0.2000    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -4.1105   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117   -4.0719    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -2.3355    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6740    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.2420   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772    2.8886    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.8012    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    3.9193   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    6.3340   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    8.6494   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    9.6360   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    8.2115    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    5.8751    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    4.2676    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.7990    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    2.7368    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    0.1737    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.5641    4.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    1.0505    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    3.8176    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.6015    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    3.7367    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.5882    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -2.4221   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -1.0327    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -1.0880   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125   -1.1795    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -2.6954    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -3.0851    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -3.4731    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -3.9624    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.4735    1.5453 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  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47  5  1  0
 31 23  1  0
 31 26  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  1
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  1
  6 59  1  0
  9 60  1  6
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 21 72  1  6
 22 73  1  0
 22 74  1  0
 24 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 32 81  1  0
 35 82  1  1
 36 83  1  1
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 42 91  1  6
 43 92  1  1
 44 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.309  -5.619  -0.216  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.530  -5.514  -1.482  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -6.288  -2.562  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.283  -4.174  -2.026  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.494  -3.199  -1.189  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.368  -1.972  -1.960  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.227  -0.765  -1.595  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.445   0.296  -1.919  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.486  -0.466  -0.909  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.513  -1.557  -0.908  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.732  -0.987  -0.146  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.753  -2.107  -0.168  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.982  -1.784   0.496  0.00  0.00           N+0
HETATM   14  O   UNK     0       6.161  -0.588   1.084  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.013  -2.767   0.517  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.386  -3.392  -0.552  0.00  0.00           N+0
HETATM   17  N   UNK     0       7.674  -3.099   1.731  0.00  0.00           N+0
HETATM   18  N   UNK     0       1.328   0.067   0.427  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.175   1.391   0.810  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.127   1.682   2.041  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.055   2.582  -0.116  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.217   3.456   0.231  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.260   4.679  -0.595  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.858   4.752  -1.880  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.682   5.971  -2.395  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.992   6.744  -1.526  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.582   8.065  -1.575  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.905   8.609  -0.506  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.647   7.822   0.601  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.050   6.522   0.649  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.734   5.940  -0.415  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.224   3.212  -0.010  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.495   2.627  -0.072  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.310   3.066  -0.958  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.000   1.520   0.814  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.505   2.151   2.117  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.014   1.148   3.097  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.613   3.126   1.829  0.00  0.00           C+0
HETATM   39  N   UNK     0      -3.156   0.927   0.167  0.00  0.00           N+0
HETATM   40  C   UNK     0      -3.273  -0.319  -0.459  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.483  -0.278  -1.726  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.191  -1.675   0.132  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.327  -1.868   1.136  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.654  -1.716   0.385  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.318  -3.168   1.846  0.00  0.00           C+0
HETATM   46  N   UNK     0      -1.901  -2.030   0.655  0.00  0.00           N+0
HETATM   47  C   UNK     0      -0.973  -2.967   0.176  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.467  -3.733   1.085  0.00  0.00           O+0
HETATM   49  H   UNK     0      -2.787  -4.683   0.075  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.177  -6.350  -0.317  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.673  -6.100   0.553  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.555  -6.073  -1.429  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.907  -6.031  -3.575  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.354  -5.918  -2.541  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.317  -7.363  -2.369  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.212  -3.701  -2.437  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.655  -4.317  -2.961  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.539  -3.706  -1.162  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.786  -1.976  -2.954  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.968   0.380  -1.494  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.218  -2.415  -0.266  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.872  -1.797  -1.901  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.160  -0.120  -0.646  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.455  -0.824   0.912  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.021  -2.383  -1.228  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.364  -3.037   0.291  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.986  -0.200   0.658  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.137  -4.111  -0.543  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.812  -4.072   2.076  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.054  -2.336   2.330  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.334  -0.674   1.197  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.268   2.242  -1.170  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.177   2.889   0.165  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.040   3.801   1.284  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.368   3.919  -2.329  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.008   6.334  -3.331  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.794   8.649  -2.444  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.567   9.636  -0.502  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.119   8.211   1.463  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.862   5.875   1.514  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.217   4.268   0.123  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.214   0.799   0.990  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.689   2.737   2.598  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.509   0.174   3.049  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.839   1.564   4.130  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.139   1.050   3.047  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.680   3.818   2.721  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.606   2.602   1.841  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.458   3.737   0.930  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.005   1.588   0.183  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.418  -2.422  -0.667  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.316  -1.033   1.875  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.445  -1.088  -0.500  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.412  -1.180   0.997  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.011  -2.695   0.013  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.929  -3.085   2.780  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.290  -3.473   2.071  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.767  -3.962   1.193  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.652  -1.474   1.545  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4   52                                             
CONECT    3    2   53   54   55                                             
CONECT    4    2    5   56   57                                             
CONECT    5    4    6   47   58                                             
CONECT    6    5    7   59                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   10   12   63   64                                             
CONECT   12   11   13   65   66                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   67                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15   68                                                       
CONECT   17   15   69   70                                                  
CONECT   18    9   19   71                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32   72                                             
CONECT   22   21   23   73   74                                             
CONECT   23   22   24   31                                                  
CONECT   24   23   25   75                                                  
CONECT   25   24   26   76                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   77                                                  
CONECT   28   27   29   78                                                  
CONECT   29   28   30   79                                                  
CONECT   30   29   31   80                                                  
CONECT   31   30   23   26                                                  
CONECT   32   21   33   81                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39   82                                             
CONECT   36   35   37   38   83                                             
CONECT   37   36   84   85   86                                             
CONECT   38   36   87   88   89                                             
CONECT   39   35   40   90                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46   91                                             
CONECT   43   42   44   45   92                                             
CONECT   44   43   93   94   95                                             
CONECT   45   43   96   97   98                                             
CONECT   46   42   47   99                                                  
CONECT   47   46   48    5                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  202    0
END

RDKit          3D

99101  0  0  0  0  0  0  0  0999 V2000
   -2.3089   -5.6190   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -5.5142   -1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3100   -6.2884   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -4.1739   -2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -3.1993   -1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3677   -1.9718   -1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.7651   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    0.2962   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.4657   -0.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5126   -1.5569   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.9865   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -2.1068   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819   -1.7842    0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -0.5876    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -2.7673    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -3.3919   -0.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -3.0986    1.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.0668    0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.3911    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.6824    2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    2.5823   -0.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2174    3.4560    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    4.6791   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7520   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    5.9707   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    6.7443   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    8.0653   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    8.6093   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    7.8224    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    6.5218    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    5.9404   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    3.2117   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    2.6269   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    3.0664   -0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.5195    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5048    2.1509    2.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0143    1.1484    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    3.1257    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.9272    0.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.3191   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -0.2776   -1.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6748    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3272   -1.8684    1.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6543   -1.7164    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -3.1681    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -2.0299    0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -2.9666    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -3.7332    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -4.6832    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -6.3504   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -6.0997    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -6.0732   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -6.0307   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -5.9185   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -7.3634   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -3.7014   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -4.3166   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -3.7063   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.9758   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.3799   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -2.4146   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -1.7973   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -0.1195   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -0.8238    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -2.3829   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -3.0370    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858   -0.2000    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -4.1105   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117   -4.0719    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -2.3355    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6740    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.2420   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772    2.8886    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.8012    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    3.9193   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    6.3340   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    8.6494   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    9.6360   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    8.2115    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    5.8751    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    4.2676    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.7990    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    2.7368    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    0.1737    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.5641    4.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    1.0505    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    3.8176    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.6015    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    3.7367    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.5882    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -2.4221   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -1.0327    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -1.0880   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125   -1.1795    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -2.6954    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -3.0851    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -3.4731    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -3.9624    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.4735    1.5453 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  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47  5  1  0
 31 23  1  0
 31 26  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  1
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  1
  6 59  1  0
  9 60  1  6
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 21 72  1  6
 22 73  1  0
 22 74  1  0
 24 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 32 81  1  0
 35 82  1  1
 36 83  1  1
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 42 91  1  6
 43 92  1  1
 44 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₁N₉O₆

Average Mass

669.8280 Da

Monoisotopic Mass

669.39623 Da

IUPAC Name

N-hydroxy-N-{3-[(2S,5R,8S,11R,14S)-14-[(1H-indol-3-yl)methyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-bis(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propyl}guanidine

Traditional Name

N-hydroxy-N-{3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propyl}guanidine

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1NC(=O)[C@H](CCCN(O)C(N)=N)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C33H51N9O6/c1-17(2)14-24-30(45)40-27(19(5)6)32(47)41-26(18(3)4)31(46)39-25(15-20-16-36-22-11-8-7-10-21(20)22)29(44)37-23(28(43)38-24)12-9-13-42(48)33(34)35/h7-8,10-11,16-19,23-27,36,48H,9,12-15H2,1-6H3,(H3,34,35)(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)/t23-,24+,25-,26+,27-/m0/s1

InChI Key

UMAAYOBTEPKWOX-HYFAGJRRSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	29513529

Chemical Taxonomy

Classification

Not classified

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	1.29	ALOGPS
logP	0.86	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.65	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	234.63 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	189.05 m³·mol⁻¹	ChemAxon
Polarizability	72.74 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

NPA022585

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jang JP, Hwang GJ, Kwon MC, Ryoo IJ, Jang M, Takahashi S, Ko SK, Osada H, Jang JH, Ahn JS: Pentaminomycins A and B, Hydroxyarginine-Containing Cyclic Pentapeptides from Streptomyces sp. RK88-1441. J Nat Prod. 2018 Apr 27;81(4):806-810. doi: 10.1021/acs.jnatprod.7b00882. Epub 2018 Mar 7. [PubMed:29513529 ]

Showing NP-Card for Pentaminomycin A (NP0017747)

MOL for NP0017747 (Pentaminomycin A)

3D MOL for NP0017747 (Pentaminomycin A)

3D SDF for NP0017747 (Pentaminomycin A)

3D-SDF for NP0017747 (Pentaminomycin A)

PDB for NP0017747 (Pentaminomycin A)

3D PDB for NP0017747 (Pentaminomycin A)

SMILES for NP0017747 (Pentaminomycin A)

INCHI for NP0017747 (Pentaminomycin A)

Structure for NP0017747 (Pentaminomycin A)

3D Structure for NP0017747 (Pentaminomycin A)