NP-MRD: Showing NP-Card for Microginin 741B (NP0021028)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 06:20:07 UTC

Updated at

2021-07-15 17:35:15 UTC

NP-MRD ID

NP0021028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin 741B

Provided By

NPAtlas

Description

Microginin 741B is found in Gymnothorax unicolor and Unknown sp.. Based on a literature review very few articles have been published on Microginin 741B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107563D          

108110  0  0  0  0            999 V2000
   11.9404    3.3849   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1630    2.1534   -1.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7976    2.6127   -0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9671    1.4655   -0.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6796    0.4343   -1.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9057    0.9931   -2.4543 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5798    1.5310   -2.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6054    0.5819   -1.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1139   -0.4805   -2.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -1.5273   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.3845   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5560    1.8453   -1.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.5958    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    0.1537    1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    0.2553    0.5237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -0.5521    1.7022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5710    0.2183    2.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3781   -0.4873    3.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -1.8183    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -2.4580    0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -2.5112    1.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -3.8921    1.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7882   -4.4621    1.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9927   -3.4955    3.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6810   -2.1898    2.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8458   -1.9986    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.1702    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -1.6358    1.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -1.4005    1.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2232   -2.4288    1.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5629   -2.5982    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -2.3500    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595   -2.5161    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0537   -2.9451   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2940   -3.1066   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -3.1995   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -3.0364   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    0.0272    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.6172    0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.0100    1.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7657    0.7469    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.4158    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5669    2.7415   -0.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5612    2.4288   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    3.3306   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4687    3.0483   -2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061    1.8189   -3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3208    1.4821   -4.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    0.9062   -2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    1.2074   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    2.8734    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.0577    3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    4.1212    2.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0279    3.2588   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737    3.5155   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5589    4.2343   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7100    1.6843   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794    1.4659   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406    3.3008    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003    3.1195   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    1.8565    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    0.9429    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503    0.0567   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021   -0.3671   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.8017   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    0.1934   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    2.3707   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    2.0052   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    0.1318   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.6847   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -1.3586   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -2.4889   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.7015   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    2.3092   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.6637   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.5604   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -0.8171    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    0.5829    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    1.1210    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.3714    3.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -4.4401    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -3.7496    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -4.5977    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -5.4402    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -3.5379    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -3.6465    3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.3579    3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.5078    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -1.7417    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639   -2.4650    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -3.4559    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518   -2.0157    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9039   -2.3197    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6401   -2.2638   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9267   -3.5390   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   -3.2550   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    0.1500    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.7216    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    0.2526    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    3.0061    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    3.8712   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    2.3454   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5834    4.3194   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243    3.8047   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0506    2.0660   -4.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152   -0.0568   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    0.4686   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    4.8161    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 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  1  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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  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
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 25 21  1  0  0  0  0
 37 31  1  0  0  0  0
 50 44  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  0  0  0  0
  2 58  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  5 63  1  0  0  0  0
  5 64  1  0  0  0  0
  6 65  1  0  0  0  0
  6 66  1  0  0  0  0
  7 67  1  0  0  0  0
  7 68  1  0  0  0  0
  8 69  1  1  0  0  0
  9 70  1  0  0  0  0
 10 71  1  0  0  0  0
 10 72  1  0  0  0  0
 10 73  1  0  0  0  0
 11 74  1  1  0  0  0
 12 75  1  0  0  0  0
 15 76  1  0  0  0  0
 16 77  1  1  0  0  0
 17 78  1  0  0  0  0
 17 79  1  0  0  0  0
 18 80  1  0  0  0  0
 22 81  1  0  0  0  0
 22 82  1  0  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 24 85  1  0  0  0  0
 24 86  1  0  0  0  0
 25 87  1  1  0  0  0
 28 88  1  0  0  0  0
 29 89  1  6  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 32 92  1  0  0  0  0
 33 93  1  0  0  0  0
 35 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 96  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42100  1  1  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
 45103  1  0  0  0  0
 46104  1  0  0  0  0
 48105  1  0  0  0  0
 49106  1  0  0  0  0
 50107  1  0  0  0  0
 53108  1  0  0  0  0
M  END

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
   11.9404    3.3849   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1630    2.1534   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    2.6127   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9671    1.4655   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796    0.4343   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    0.9931   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    1.5310   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    0.5819   -1.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1139   -0.4805   -2.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -1.5273   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.3845   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5560    1.8453   -1.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.5958    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    0.1537    1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    0.2553    0.5237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -0.5521    1.7022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5710    0.2183    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.4873    3.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -1.8183    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -2.4580    0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -2.5112    1.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -3.8921    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -4.4621    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -3.4955    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.1898    2.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8458   -1.9986    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.1702    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -1.6358    1.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -1.4005    1.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2232   -2.4288    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629   -2.5982    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -2.3500    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595   -2.5161    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0537   -2.9451   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2940   -3.1066   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -3.1995   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -3.0364   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    0.0272    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.6172    0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.0100    1.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7657    0.7469    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.4158    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5669    2.7415   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    2.4288   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    3.3306   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4687    3.0483   -2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061    1.8189   -3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3208    1.4821   -4.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    0.9062   -2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    1.2074   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    2.8734    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.0577    3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    4.1212    2.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0279    3.2588   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737    3.5155   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5589    4.2343   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7100    1.6843   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794    1.4659   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406    3.3008    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003    3.1195   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    1.8565    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    0.9429    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503    0.0567   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021   -0.3671   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.8017   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    0.1934   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    2.3707   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    2.0052   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    0.1318   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.6847   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -1.3586   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -2.4889   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.7015   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    2.3092   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.6637   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.5604   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -0.8171    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    0.5829    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    1.1210    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.3714    3.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -4.4401    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -3.7496    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -4.5977    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -5.4402    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -3.5379    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -3.6465    3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.3579    3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.5078    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -1.7417    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639   -2.4650    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -3.4559    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518   -2.0157    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9039   -2.3197    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6401   -2.2638   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9267   -3.5390   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   -3.2550   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    0.1500    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.7216    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    0.2526    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    3.0061    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    3.8712   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    2.3454   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5834    4.3194   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243    3.8047   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0506    2.0660   -4.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152   -0.0568   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    0.4686   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    4.8161    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 29 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 42 51  1  0
 51 52  2  0
 51 53  1  0
 25 21  1  0
 37 31  1  0
 50 44  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  1
  9 70  1  0
 10 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  1
 12 75  1  0
 15 76  1  0
 16 77  1  1
 17 78  1  0
 17 79  1  0
 18 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  1
 28 88  1  0
 29 89  1  6
 30 90  1  0
 30 91  1  0
 32 92  1  0
 33 93  1  0
 35 94  1  0
 36 95  1  0
 37 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  1
 43101  1  0
 43102  1  0
 45103  1  0
 46104  1  0
 48105  1  0
 49106  1  0
 50107  1  0
 53108  1  0
M  END


  Mrv1652307042107563D          

108110  0  0  0  0            999 V2000
   11.9404    3.3849   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1630    2.1534   -1.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7976    2.6127   -0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9671    1.4655   -0.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6796    0.4343   -1.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9057    0.9931   -2.4543 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5798    1.5310   -2.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6054    0.5819   -1.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1139   -0.4805   -2.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -1.5273   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.3845   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5560    1.8453   -1.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.5958    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    0.1537    1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    0.2553    0.5237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -0.5521    1.7022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5710    0.2183    2.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3781   -0.4873    3.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -1.8183    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -2.4580    0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -2.5112    1.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -3.8921    1.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7882   -4.4621    1.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9927   -3.4955    3.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6810   -2.1898    2.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8458   -1.9986    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.1702    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -1.6358    1.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -1.4005    1.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2232   -2.4288    1.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5629   -2.5982    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -2.3500    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595   -2.5161    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0537   -2.9451   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2940   -3.1066   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -3.1995   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -3.0364   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    0.0272    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.6172    0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.0100    1.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7657    0.7469    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.4158    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5669    2.7415   -0.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5612    2.4288   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    3.3306   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4687    3.0483   -2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061    1.8189   -3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3208    1.4821   -4.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    0.9062   -2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    1.2074   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    2.8734    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.0577    3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    4.1212    2.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0279    3.2588   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737    3.5155   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5589    4.2343   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7100    1.6843   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794    1.4659   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406    3.3008    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003    3.1195   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    1.8565    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    0.9429    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503    0.0567   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021   -0.3671   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.8017   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    0.1934   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    2.3707   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    2.0052   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    0.1318   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.6847   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -1.3586   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -2.4889   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.7015   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    2.3092   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.6637   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.5604   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -0.8171    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    0.5829    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    1.1210    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.3714    3.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -4.4401    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -3.7496    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -4.5977    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -5.4402    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -3.5379    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -3.6465    3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.3579    3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.5078    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -1.7417    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639   -2.4650    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -3.4559    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518   -2.0157    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9039   -2.3197    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6401   -2.2638   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9267   -3.5390   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   -3.2550   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    0.1500    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.7216    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    0.2526    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    3.0061    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    3.8712   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    2.3454   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5834    4.3194   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243    3.8047   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0506    2.0660   -4.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152   -0.0568   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    0.4686   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    4.8161    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 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  1  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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  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
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 25 21  1  0  0  0  0
 37 31  1  0  0  0  0
 50 44  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  0  0  0  0
  2 58  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  5 63  1  0  0  0  0
  5 64  1  0  0  0  0
  6 65  1  0  0  0  0
  6 66  1  0  0  0  0
  7 67  1  0  0  0  0
  7 68  1  0  0  0  0
  8 69  1  1  0  0  0
  9 70  1  0  0  0  0
 10 71  1  0  0  0  0
 10 72  1  0  0  0  0
 10 73  1  0  0  0  0
 11 74  1  1  0  0  0
 12 75  1  0  0  0  0
 15 76  1  0  0  0  0
 16 77  1  1  0  0  0
 17 78  1  0  0  0  0
 17 79  1  0  0  0  0
 18 80  1  0  0  0  0
 22 81  1  0  0  0  0
 22 82  1  0  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 24 85  1  0  0  0  0
 24 86  1  0  0  0  0
 25 87  1  1  0  0  0
 28 88  1  0  0  0  0
 29 89  1  6  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 32 92  1  0  0  0  0
 33 93  1  0  0  0  0
 35 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 96  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42100  1  1  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
 45103  1  0  0  0  0
 46104  1  0  0  0  0
 48105  1  0  0  0  0
 49106  1  0  0  0  0
 50107  1  0  0  0  0
 53108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021028

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H55N5O10/c1-4-5-6-7-8-10-28(39-2)33(47)35(49)41-30(23-44)37(51)43-20-9-11-31(43)34(48)40-29(21-24-12-16-26(45)17-13-24)36(50)42(3)32(38(52)53)22-25-14-18-27(46)19-15-25/h12-19,28-33,39,44-47H,4-11,20-23H2,1-3H3,(H,40,48)(H,41,49)(H,52,53)/t28-,29-,30-,31+,32+,33+/m0/s1

> <INCHI_KEY>
VYJQKLBLZQMFCB-UHFFFAOYSA-N

> <FORMULA>
C38H55N5O10

> <MOLECULAR_WEIGHT>
741.883

> <EXACT_MASS>
741.394892991

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
79.55771706918456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-{[(2R)-1-[(2S)-3-hydroxy-2-[(2R,3S)-2-hydroxy-3-(methylamino)decanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
-0.494766985933659

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.439790016286917

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3049694187989056

> <JCHEM_PKA_STRONGEST_BASIC>
8.952688070446289

> <JCHEM_POLAR_SURFACE_AREA>
229.06999999999996

> <JCHEM_REFRACTIVITY>
195.28229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-{[(2R)-1-[(2S)-3-hydroxy-2-[(2R,3S)-2-hydroxy-3-(methylamino)decanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
   11.9404    3.3849   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1630    2.1534   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    2.6127   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9671    1.4655   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796    0.4343   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    0.9931   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    1.5310   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    0.5819   -1.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1139   -0.4805   -2.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -1.5273   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.3845   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5560    1.8453   -1.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.5958    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    0.1537    1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    0.2553    0.5237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -0.5521    1.7022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5710    0.2183    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.4873    3.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -1.8183    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -2.4580    0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -2.5112    1.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -3.8921    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -4.4621    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -3.4955    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.1898    2.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8458   -1.9986    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.1702    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -1.6358    1.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -1.4005    1.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2232   -2.4288    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629   -2.5982    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -2.3500    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595   -2.5161    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0537   -2.9451   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2940   -3.1066   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -3.1995   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -3.0364   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    0.0272    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.6172    0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.0100    1.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7657    0.7469    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.4158    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5669    2.7415   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    2.4288   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    3.3306   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4687    3.0483   -2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061    1.8189   -3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3208    1.4821   -4.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    0.9062   -2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    1.2074   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    2.8734    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.0577    3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    4.1212    2.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0279    3.2588   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737    3.5155   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5589    4.2343   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7100    1.6843   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794    1.4659   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406    3.3008    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003    3.1195   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    1.8565    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    0.9429    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503    0.0567   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021   -0.3671   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.8017   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    0.1934   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    2.3707   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    2.0052   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    0.1318   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.6847   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -1.3586   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -2.4889   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.7015   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    2.3092   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.6637   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.5604   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -0.8171    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    0.5829    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    1.1210    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.3714    3.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -4.4401    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -3.7496    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -4.5977    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -5.4402    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -3.5379    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -3.6465    3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.3579    3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.5078    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -1.7417    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639   -2.4650    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -3.4559    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518   -2.0157    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9039   -2.3197    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6401   -2.2638   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9267   -3.5390   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   -3.2550   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    0.1500    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.7216    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    0.2526    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    3.0061    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    3.8712   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    2.3454   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5834    4.3194   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243    3.8047   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0506    2.0660   -4.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152   -0.0568   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    0.4686   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    4.8161    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 29 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 42 51  1  0
 51 52  2  0
 51 53  1  0
 25 21  1  0
 37 31  1  0
 50 44  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  1
  9 70  1  0
 10 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  1
 12 75  1  0
 15 76  1  0
 16 77  1  1
 17 78  1  0
 17 79  1  0
 18 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  1
 28 88  1  0
 29 89  1  6
 30 90  1  0
 30 91  1  0
 32 92  1  0
 33 93  1  0
 35 94  1  0
 36 95  1  0
 37 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  1
 43101  1  0
 43102  1  0
 45103  1  0
 46104  1  0
 48105  1  0
 49106  1  0
 50107  1  0
 53108  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      11.940   3.385  -1.637  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.163   2.153  -1.184  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.798   2.613  -0.692  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.967   1.466  -0.216  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.680   0.434  -1.287  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.906   0.993  -2.454  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.580   1.531  -2.054  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.605   0.582  -1.469  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.114  -0.481  -2.203  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.917  -1.527  -2.660  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.437   1.385  -0.858  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.556   1.845  -1.786  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.916   0.596   0.248  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.796   0.154   1.087  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.588   0.255   0.524  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.219  -0.552   1.702  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.571   0.218   2.755  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.378  -0.487   3.938  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.668  -1.818   1.248  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.384  -2.458   0.337  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.486  -2.511   1.593  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.239  -3.892   1.053  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.788  -4.462   1.931  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.993  -3.495   3.078  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.681  -2.190   2.344  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.846  -1.999   1.406  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.660  -2.170   0.190  0.00  0.00           O+0
HETATM   28  N   UNK     0      -3.055  -1.636   1.999  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.332  -1.401   1.203  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.223  -2.429   1.666  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.563  -2.598   1.122  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.736  -2.350   1.766  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.960  -2.516   1.154  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.054  -2.945  -0.149  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.294  -3.107  -0.753  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.877  -3.200  -0.809  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.656  -3.036  -0.207  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.442   0.027   1.206  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.227   0.617   0.966  0.00  0.00           O+0
HETATM   40  N   UNK     0      -5.393   1.010   1.375  0.00  0.00           N+0
HETATM   41  C   UNK     0      -6.766   0.747   1.722  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.045   2.416   1.176  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.567   2.741  -0.210  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.561   2.429  -1.256  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.520   3.331  -1.627  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.469   3.048  -2.623  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.406   1.819  -3.226  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.321   1.482  -4.219  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.442   0.906  -2.857  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.513   1.207  -1.869  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.030   2.873   2.155  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.678   2.058   3.051  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.462   4.121   2.135  0.00  0.00           O+0
HETATM   54  H   UNK     0      13.028   3.259  -1.425  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.774   3.515  -2.705  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.559   4.234  -1.002  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.710   1.684  -0.337  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.079   1.466  -2.048  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.941   3.301   0.164  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.300   3.119  -1.549  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.028   1.857   0.198  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.550   0.943   0.580  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.650   0.057  -1.705  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.102  -0.367  -0.805  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.500   1.802  -2.967  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.797   0.193  -3.205  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.703   2.371  -1.305  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.074   2.005  -2.952  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.169   0.132  -0.541  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.091  -0.685  -2.096  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.159  -1.359  -3.739  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.298  -2.489  -2.589  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.868  -1.702  -2.133  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.908   2.309  -0.375  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.957   1.664  -2.691  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.820   0.560  -0.096  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.271  -0.817   2.132  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.547   0.583   2.461  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.207   1.121   2.997  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.787  -1.371   3.941  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.220  -4.440   1.095  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.103  -3.750   0.029  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.756  -4.598   1.423  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.465  -5.440   2.344  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.021  -3.538   3.459  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.235  -3.647   3.867  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.643  -1.358   3.040  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.134  -1.508   3.023  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.933  -1.742   0.150  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.264  -2.465   2.817  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.715  -3.456   1.480  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.752  -2.016   2.810  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.904  -2.320   1.661  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.640  -2.264  -1.231  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.927  -3.539  -1.840  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.761  -3.255  -0.784  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.864   0.150   2.646  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.298   1.722   2.008  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.326   0.253   0.913  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.985   3.006   1.407  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.399   3.871  -0.186  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.558   2.345  -0.400  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.583   4.319  -1.153  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.224   3.805  -2.889  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.051   2.066  -4.555  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.415  -0.057  -3.350  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.792   0.469  -1.625  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.701   4.816   1.470  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4   59   60                                             
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   65   66                                             
CONECT    7    6    8   67   68                                             
CONECT    8    7    9   11   69                                             
CONECT    9    8   10   70                                                  
CONECT   10    9   71   72   73                                             
CONECT   11    8   12   13   74                                             
CONECT   12   11   75                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   76                                                  
CONECT   16   15   17   19   77                                             
CONECT   17   16   18   78   79                                             
CONECT   18   17   80                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23   81   82                                             
CONECT   23   22   24   83   84                                             
CONECT   24   23   25   85   86                                             
CONECT   25   24   26   21   87                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   88                                                  
CONECT   29   28   30   38   89                                             
CONECT   30   29   31   90   91                                             
CONECT   31   30   32   37                                                  
CONECT   32   31   33   92                                                  
CONECT   33   32   34   93                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   94                                                       
CONECT   36   34   37   95                                                  
CONECT   37   36   31   96                                                  
CONECT   38   29   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   97   98   99                                             
CONECT   42   40   43   51  100                                             
CONECT   43   42   44  101  102                                             
CONECT   44   43   45   50                                                  
CONECT   45   44   46  103                                                  
CONECT   46   45   47  104                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47  105                                                       
CONECT   49   47   50  106                                                  
CONECT   50   49   44  107                                                  
CONECT   51   42   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51  108                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   53                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  220    0
END

RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
   11.9404    3.3849   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1630    2.1534   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    2.6127   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9671    1.4655   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796    0.4343   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    0.9931   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    1.5310   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    0.5819   -1.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1139   -0.4805   -2.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -1.5273   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.3845   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5560    1.8453   -1.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.5958    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    0.1537    1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    0.2553    0.5237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -0.5521    1.7022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5710    0.2183    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.4873    3.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -1.8183    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -2.4580    0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -2.5112    1.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -3.8921    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -4.4621    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -3.4955    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.1898    2.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8458   -1.9986    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.1702    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -1.6358    1.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -1.4005    1.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2232   -2.4288    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629   -2.5982    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -2.3500    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595   -2.5161    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0537   -2.9451   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2940   -3.1066   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -3.1995   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -3.0364   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    0.0272    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.6172    0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.0100    1.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7657    0.7469    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.4158    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5669    2.7415   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    2.4288   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    3.3306   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4687    3.0483   -2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061    1.8189   -3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3208    1.4821   -4.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    0.9062   -2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    1.2074   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    2.8734    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.0577    3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    4.1212    2.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0279    3.2588   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737    3.5155   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5589    4.2343   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7100    1.6843   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794    1.4659   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406    3.3008    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003    3.1195   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    1.8565    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    0.9429    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503    0.0567   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021   -0.3671   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.8017   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    0.1934   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    2.3707   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    2.0052   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    0.1318   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.6847   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -1.3586   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -2.4889   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.7015   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    2.3092   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.6637   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.5604   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -0.8171    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    0.5829    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    1.1210    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.3714    3.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -4.4401    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -3.7496    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -4.5977    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -5.4402    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -3.5379    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -3.6465    3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.3579    3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.5078    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -1.7417    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639   -2.4650    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -3.4559    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518   -2.0157    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9039   -2.3197    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6401   -2.2638   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9267   -3.5390   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   -3.2550   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    0.1500    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.7216    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    0.2526    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    3.0061    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    3.8712   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    2.3454   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5834    4.3194   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243    3.8047   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0506    2.0660   -4.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152   -0.0568   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    0.4686   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    4.8161    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 29 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 42 51  1  0
 51 52  2  0
 51 53  1  0
 25 21  1  0
 37 31  1  0
 50 44  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  1
  9 70  1  0
 10 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  1
 12 75  1  0
 15 76  1  0
 16 77  1  1
 17 78  1  0
 17 79  1  0
 18 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  1
 28 88  1  0
 29 89  1  6
 30 90  1  0
 30 91  1  0
 32 92  1  0
 33 93  1  0
 35 94  1  0
 36 95  1  0
 37 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  1
 43101  1  0
 43102  1  0
 45103  1  0
 46104  1  0
 48105  1  0
 49106  1  0
 50107  1  0
 53108  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[2-({[1-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-hydroxypropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₃₈H₅₅N₅O₁₀

Average Mass

741.8830 Da

Monoisotopic Mass

741.39489 Da

IUPAC Name

(2R)-2-[(2S)-2-{[(2R)-1-[(2S)-3-hydroxy-2-[(2R,3S)-2-hydroxy-3-(methylamino)decanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2R)-2-[(2S)-2-{[(2R)-1-[(2S)-3-hydroxy-2-[(2R,3S)-2-hydroxy-3-(methylamino)decanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(NC)C(O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C38H55N5O10/c1-4-5-6-7-8-10-28(39-2)33(47)35(49)41-30(23-44)37(51)43-20-9-11-31(43)34(48)40-29(21-24-12-16-26(45)17-13-24)36(50)42(3)32(38(52)53)22-25-14-18-27(46)19-15-25/h12-19,28-33,39,44-47H,4-11,20-23H2,1-3H3,(H,40,48)(H,41,49)(H,52,53)

InChI Key

VYJQKLBLZQMFCB-UHFFFAOYSA-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
Gymnothorax unicolor	LOTUS Database	35616633
Unknown sp.	NPAtlas	32059332

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	1.45	ALOGPS
logP	-0.49	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	8.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	229.07 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	195.28 m³·mol⁻¹	ChemAxon
Polarizability	79.56 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

NPA028918

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684929

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microginin 741B (NP0021028)

MOL for NP0021028 (Microginin 741B)

3D MOL for NP0021028 (Microginin 741B)

3D SDF for NP0021028 (Microginin 741B)

3D-SDF for NP0021028 (Microginin 741B)

PDB for NP0021028 (Microginin 741B)

3D PDB for NP0021028 (Microginin 741B)

SMILES for NP0021028 (Microginin 741B)

INCHI for NP0021028 (Microginin 741B)

Structure for NP0021028 (Microginin 741B)

3D Structure for NP0021028 (Microginin 741B)