NP-MRD: Showing NP-Card for Thiochondrilline B (NP0010171)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:47:05 UTC

Updated at

2021-07-15 17:05:21 UTC

NP-MRD ID

NP0010171

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thiochondrilline B

Provided By

NPAtlas

Description

Thiochondrilline B is found in Verrucosispora sp. Based on a literature review very few articles have been published on (2S)-2-[(3-hydroxyquinolin-2-yl)formamido]-N-({[(1R)-1-{[(2S)-1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl](methyl)carbamoyl}methyl)-3-(methylsulfanyl)propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121313D          

 79 80  0  0  0  0            999 V2000
    7.4556   -2.4188   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247   -1.8626   -2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -0.5409   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.0803   -3.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    0.0460   -1.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0325    0.5065   -0.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2683   -0.7468   -0.2134 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244   -1.2148   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    1.1110   -0.9815 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    2.3362   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    1.1165   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.2506   -0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    0.2395    0.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4003   -0.9141    1.2343 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7553   -0.4438    2.3571 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    0.5489    3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -0.0448    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.9294   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    0.4775    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    1.2384    1.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.1301    0.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1411    0.7672    0.7978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.5656    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -0.1485   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    1.1857    1.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4887    2.6440    1.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9174    3.2828    2.2265 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4438    3.2464    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.9038    0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.0301    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303   -0.5872    2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -0.4624    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7008   -1.3681    1.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9074   -1.8668    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5364   -2.7873    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7867   -3.2880    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4518   -2.8526    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8500   -1.9377   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5806   -1.4380    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9635   -0.5275   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6758   -0.0066   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    0.8689   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -1.9303   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -3.4986   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -2.3051   -4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -0.8300   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718    0.9009    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.3794   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900   -2.2748   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479   -1.0221   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -0.5861   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    2.1771   -2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    2.7442   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    3.0665   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.9521    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -1.3098    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -1.7674    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    0.2628    3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    0.3220    4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    1.6410    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.9242   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -1.0238   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.4670   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.4301   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.9865    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    1.3550    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    0.6958    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    3.2328    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    2.9412    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    2.4352    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    4.1894    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    3.3264    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731    1.4057   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9829   -3.1105    2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2330   -4.0072    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4563   -3.2460    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3269   -1.5692   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4649   -0.1717   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    1.4436   -1.8416 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 32  1  0  0  0  0
 39 34  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 13 55  1  1  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 40 78  1  0  0  0  0
 42 79  1  0  0  0  0
M  END

     RDKit          3D

 79 80  0  0  0  0  0  0  0  0999 V2000
    7.4556   -2.4188   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247   -1.8626   -2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -0.5409   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.0803   -3.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    0.0460   -1.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0325    0.5065   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -0.7468   -0.2134 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244   -1.2148   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    1.1110   -0.9815 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    2.3362   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    1.1165   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.2506   -0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    0.2395    0.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4003   -0.9141    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -0.4438    2.3571 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    0.5489    3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -0.0448    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.9294   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    0.4775    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    1.2384    1.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.1301    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.7672    0.7978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.5656    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -0.1485   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    1.1857    1.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4887    2.6440    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    3.2828    2.2265 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4438    3.2464    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.9038    0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.0301    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303   -0.5872    2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -0.4624    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7008   -1.3681    1.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9074   -1.8668    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5364   -2.7873    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7867   -3.2880    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4518   -2.8526    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8500   -1.9377   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5806   -1.4380    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9635   -0.5275   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6758   -0.0066   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    0.8689   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -1.9303   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -3.4986   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -2.3051   -4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -0.8300   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718    0.9009    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.3794   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900   -2.2748   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479   -1.0221   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -0.5861   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    2.1771   -2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    2.7442   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    3.0665   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.9521    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -1.3098    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -1.7674    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    0.2628    3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    0.3220    4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    1.6410    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.9242   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -1.0238   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.4670   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.4301   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.9865    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    1.3550    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    0.6958    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    3.2328    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    2.9412    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    2.4352    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    4.1894    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    3.3264    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731    1.4057   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9829   -3.1105    2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2330   -4.0072    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4563   -3.2460    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3269   -1.5692   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4649   -0.1717   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    1.4436   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 32  1  0
 39 34  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 13 55  1  1
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 25 67  1  1
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 40 78  1  0
 42 79  1  0
M  END


  Mrv1652307012121313D          

 79 80  0  0  0  0            999 V2000
    7.4556   -2.4188   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247   -1.8626   -2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -0.5409   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.0803   -3.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    0.0460   -1.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0325    0.5065   -0.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2683   -0.7468   -0.2134 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244   -1.2148   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    1.1110   -0.9815 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    2.3362   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    1.1165   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.2506   -0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    0.2395    0.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4003   -0.9141    1.2343 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7553   -0.4438    2.3571 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    0.5489    3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -0.0448    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.9294   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    0.4775    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    1.2384    1.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.1301    0.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1411    0.7672    0.7978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.5656    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -0.1485   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    1.1857    1.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4887    2.6440    1.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9174    3.2828    2.2265 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4438    3.2464    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.9038    0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.0301    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303   -0.5872    2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -0.4624    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7008   -1.3681    1.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9074   -1.8668    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5364   -2.7873    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7867   -3.2880    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4518   -2.8526    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8500   -1.9377   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5806   -1.4380    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9635   -0.5275   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6758   -0.0066   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    0.8689   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -1.9303   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -3.4986   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -2.3051   -4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -0.8300   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718    0.9009    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.3794   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900   -2.2748   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479   -1.0221   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -0.5861   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    2.1771   -2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    2.7442   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    3.0665   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.9521    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -1.3098    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -1.7674    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    0.2628    3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    0.3220    4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    1.6410    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.9242   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -1.0238   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.4670   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.4301   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.9865    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    1.3550    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    0.6958    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    3.2328    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    2.9412    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    2.4352    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    4.1894    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    3.3264    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731    1.4057   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9829   -3.1105    2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2330   -4.0072    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4563   -3.2460    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3269   -1.5692   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4649   -0.1717   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    1.4436   -1.8416 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 32  1  0  0  0  0
 39 34  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 13 55  1  1  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 40 78  1  0  0  0  0
 42 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010171

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])SC([H])([H])[H])C([H])([H])SC([H])([H])[H])C([H])([H])SC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N5O7S3/c1-31(19(14-41-5)26(37)32(2)20(15-42-6)27(38)39-3)22(34)12-28-24(35)18(13-40-4)30-25(36)23-21(33)11-16-9-7-8-10-17(16)29-23/h7-11,18-20,33H,12-15H2,1-6H3,(H,28,35)(H,30,36)/t18-,19+,20-/m1/s1

> <INCHI_KEY>
FAHSFXZEUSTLEQ-HSALFYBXSA-N

> <FORMULA>
C27H37N5O7S3

> <MOLECULAR_WEIGHT>
639.8

> <EXACT_MASS>
639.185512073

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
67.5277258340838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-[(2R)-2-{2-[(2S)-2-[(3-hydroxyquinolin-2-yl)formamido]-3-(methylsulfanyl)propanamido]-N-methylacetamido}-N-methyl-3-(methylsulfanyl)propanamido]-3-(methylsulfanyl)propanoate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.7058578770000012

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.400296531975624

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.029173660324203

> <JCHEM_PKA_STRONGEST_BASIC>
0.807928507324099

> <JCHEM_POLAR_SURFACE_AREA>
158.23999999999998

> <JCHEM_REFRACTIVITY>
165.23449999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-[(2R)-2-{2-[(2S)-2-[(3-hydroxyquinolin-2-yl)formamido]-3-(methylsulfanyl)propanamido]-N-methylacetamido}-N-methyl-3-(methylsulfanyl)propanamido]-3-(methylsulfanyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 80  0  0  0  0  0  0  0  0999 V2000
    7.4556   -2.4188   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247   -1.8626   -2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -0.5409   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.0803   -3.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    0.0460   -1.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0325    0.5065   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -0.7468   -0.2134 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244   -1.2148   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    1.1110   -0.9815 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    2.3362   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    1.1165   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.2506   -0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    0.2395    0.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4003   -0.9141    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -0.4438    2.3571 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    0.5489    3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -0.0448    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.9294   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    0.4775    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    1.2384    1.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.1301    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.7672    0.7978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.5656    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -0.1485   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    1.1857    1.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4887    2.6440    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    3.2828    2.2265 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4438    3.2464    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.9038    0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.0301    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303   -0.5872    2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -0.4624    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7008   -1.3681    1.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9074   -1.8668    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5364   -2.7873    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7867   -3.2880    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4518   -2.8526    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8500   -1.9377   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5806   -1.4380    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9635   -0.5275   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6758   -0.0066   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    0.8689   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -1.9303   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -3.4986   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -2.3051   -4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -0.8300   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718    0.9009    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.3794   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900   -2.2748   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479   -1.0221   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -0.5861   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    2.1771   -2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    2.7442   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    3.0665   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.9521    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -1.3098    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -1.7674    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    0.2628    3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    0.3220    4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    1.6410    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.9242   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -1.0238   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.4670   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.4301   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.9865    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    1.3550    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    0.6958    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    3.2328    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    2.9412    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    2.4352    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    4.1894    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    3.3264    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731    1.4057   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9829   -3.1105    2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2330   -4.0072    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4563   -3.2460    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3269   -1.5692   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4649   -0.1717   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    1.4436   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 32  1  0
 39 34  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 13 55  1  1
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 25 67  1  1
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 40 78  1  0
 42 79  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.456  -2.419  -3.837  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.325  -1.863  -2.551  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.876  -0.541  -2.352  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.610   0.080  -3.397  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.728   0.046  -1.002  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.033   0.506  -0.418  0.00  0.00           C+0
HETATM    7  S   UNK     0       9.268  -0.747  -0.213  0.00  0.00           S+0
HETATM    8  C   UNK     0      10.024  -1.215  -1.775  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.751   1.111  -0.982  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.160   2.336  -1.699  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.527   1.117  -0.336  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.850   2.251  -0.620  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.795   0.240   0.546  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.400  -0.914   1.234  0.00  0.00           C+0
HETATM   15  S   UNK     0       5.755  -0.444   2.357  0.00  0.00           S+0
HETATM   16  C   UNK     0       5.059   0.549   3.717  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.441  -0.045   0.061  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.367  -0.929  -1.094  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.266   0.478   0.639  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.380   1.238   1.654  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.039   0.130   0.059  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.141   0.767   0.798  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.478   0.566   0.390  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.707  -0.149  -0.606  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.604   1.186   1.121  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.489   2.644   1.336  0.00  0.00           C+0
HETATM   27  S   UNK     0      -4.917   3.283   2.227  0.00  0.00           S+0
HETATM   28  C   UNK     0      -6.444   3.246   1.298  0.00  0.00           C+0
HETATM   29  N   UNK     0      -4.890   0.904   0.453  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.725  -0.030   1.088  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.330  -0.587   2.185  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.051  -0.462   0.631  0.00  0.00           C+0
HETATM   33  N   UNK     0      -7.701  -1.368   1.399  0.00  0.00           N+0
HETATM   34  C   UNK     0      -8.907  -1.867   1.157  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.536  -2.787   1.966  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.787  -3.288   1.698  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.452  -2.853   0.564  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.850  -1.938  -0.260  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.581  -1.438   0.025  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.963  -0.528  -0.776  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.676  -0.007  -0.502  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.131   0.869  -1.311  0.00  0.00           O+0
HETATM   43  H   UNK     0       8.272  -1.930  -4.438  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.685  -3.499  -3.704  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.538  -2.305  -4.446  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.400  -0.830  -0.379  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.772   0.901   0.616  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.442   1.379  -1.008  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.890  -2.275  -2.052  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.148  -1.022  -1.671  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.639  -0.586  -2.592  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.308   2.177  -2.769  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.028   2.744  -1.147  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.295   3.067  -1.642  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.530   0.952   1.453  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.577  -1.310   1.943  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.664  -1.767   0.615  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.006   0.263   3.816  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.539   0.322   4.684  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.104   1.641   3.469  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.985  -1.924  -0.808  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.340  -1.024  -1.603  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.682  -0.467  -1.836  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.166   0.430  -0.997  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.150  -0.987   0.100  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.867   1.355   1.613  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.575   0.696   2.142  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.424   3.233   0.386  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.585   2.941   1.911  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.131   2.435   1.520  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.009   4.189   1.561  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.299   3.326   0.200  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.073   1.406  -0.419  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.983  -3.111   2.853  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.233  -4.007   2.361  0.00  0.00           H+0
HETATM   76  H   UNK     0     -12.456  -3.246   0.337  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.327  -1.569  -1.155  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.465  -0.172  -1.669  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.772   1.444  -1.842  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8                                                       
CONECT    8    7   49   50   51                                             
CONECT    9    5   10   11                                                  
CONECT   10    9   52   53   54                                             
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   14   16                                                       
CONECT   16   15   58   59   60                                             
CONECT   17   13   18   19                                                  
CONECT   18   17   61   62   63                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   64   65                                             
CONECT   22   21   23   66                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29   67                                             
CONECT   26   25   27   68   69                                             
CONECT   27   26   28                                                       
CONECT   28   27   70   71   72                                             
CONECT   29   25   30   73                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   74                                                  
CONECT   36   35   37   75                                                  
CONECT   37   36   38   76                                                  
CONECT   38   37   39   77                                                  
CONECT   39   38   40   34                                                  
CONECT   40   39   41   78                                                  
CONECT   41   40   42   32                                                  
CONECT   42   41   79                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
CONECT   79   42                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  160    0
END

RDKit          3D

79 80  0  0  0  0  0  0  0  0999 V2000
    7.4556   -2.4188   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247   -1.8626   -2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -0.5409   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.0803   -3.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    0.0460   -1.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0325    0.5065   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -0.7468   -0.2134 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244   -1.2148   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    1.1110   -0.9815 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    2.3362   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    1.1165   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.2506   -0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    0.2395    0.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4003   -0.9141    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -0.4438    2.3571 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    0.5489    3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -0.0448    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.9294   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    0.4775    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    1.2384    1.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.1301    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.7672    0.7978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.5656    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -0.1485   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    1.1857    1.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4887    2.6440    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    3.2828    2.2265 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4438    3.2464    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.9038    0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.0301    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303   -0.5872    2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -0.4624    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7008   -1.3681    1.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9074   -1.8668    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5364   -2.7873    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7867   -3.2880    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4518   -2.8526    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8500   -1.9377   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5806   -1.4380    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9635   -0.5275   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6758   -0.0066   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    0.8689   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -1.9303   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -3.4986   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -2.3051   -4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -0.8300   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718    0.9009    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.3794   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900   -2.2748   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479   -1.0221   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -0.5861   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    2.1771   -2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    2.7442   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    3.0665   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.9521    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -1.3098    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -1.7674    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    0.2628    3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    0.3220    4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    1.6410    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.9242   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -1.0238   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.4670   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.4301   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.9865    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    1.3550    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    0.6958    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    3.2328    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    2.9412    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    2.4352    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    4.1894    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    3.3264    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731    1.4057   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9829   -3.1105    2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2330   -4.0072    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4563   -3.2460    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3269   -1.5692   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4649   -0.1717   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    1.4436   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 32  1  0
 39 34  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 13 55  1  1
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 25 67  1  1
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 40 78  1  0
 42 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(3-Hydroxyquinolin-2-yl)formamido]-N-({[(1R)-1-{[(2S)-1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl](methyl)carbamoyl}methyl)-3-(methylsulfanyl)propanimidate	Generator
(2S)-2-[(3-Hydroxyquinolin-2-yl)formamido]-N-({[(1R)-1-{[(2S)-1-methoxy-3-(methylsulphanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulphanyl)ethyl](methyl)carbamoyl}methyl)-3-(methylsulphanyl)propanimidate	Generator
(2S)-2-[(3-Hydroxyquinolin-2-yl)formamido]-N-({[(1R)-1-{[(2S)-1-methoxy-3-(methylsulphanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulphanyl)ethyl](methyl)carbamoyl}methyl)-3-(methylsulphanyl)propanimidic acid	Generator

Chemical Formula

C₂₇H₃₇N₅O₇S₃

Average Mass

639.8000 Da

Monoisotopic Mass

639.18551 Da

IUPAC Name

methyl (2S)-2-[(2R)-2-{2-[(2S)-2-[(3-hydroxyquinolin-2-yl)formamido]-3-(methylsulfanyl)propanamido]-N-methylacetamido}-N-methyl-3-(methylsulfanyl)propanamido]-3-(methylsulfanyl)propanoate

Traditional Name

methyl (2S)-2-[(2R)-2-{2-[(2S)-2-[(3-hydroxyquinolin-2-yl)formamido]-3-(methylsulfanyl)propanamido]-N-methylacetamido}-N-methyl-3-(methylsulfanyl)propanamido]-3-(methylsulfanyl)propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H](CSC)N(C)C(=O)[C@H](CSC)N(C)C(=O)CNC(=O)[C@@H](CSC)NC(=O)C1=NC2=CC=CC=C2C=C1O

InChI Identifier

InChI=1S/C27H37N5O7S3/c1-31(19(14-41-5)26(37)32(2)20(15-42-6)27(38)39-3)22(34)12-28-24(35)18(13-40-4)30-25(36)23-21(33)11-16-9-7-8-10-17(16)29-23/h7-11,18-20,33H,12-15H2,1-6H3,(H,28,35)(H,30,36)/t18-,19+,20-/m1/s1

InChI Key

FAHSFXZEUSTLEQ-HSALFYBXSA-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
Verrucosispora sp.	NPAtlas	21736356

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	1.52	ALOGPS
logP	1.71	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.24 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	165.23 m³·mol⁻¹	ChemAxon
Polarizability	67.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007885

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28185142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thiochondrilline B (NP0010171)

MOL for NP0010171 (Thiochondrilline B)

3D MOL for NP0010171 (Thiochondrilline B)

3D SDF for NP0010171 (Thiochondrilline B)

3D-SDF for NP0010171 (Thiochondrilline B)

PDB for NP0010171 (Thiochondrilline B)

3D PDB for NP0010171 (Thiochondrilline B)

SMILES for NP0010171 (Thiochondrilline B)

INCHI for NP0010171 (Thiochondrilline B)

Structure for NP0010171 (Thiochondrilline B)

3D Structure for NP0010171 (Thiochondrilline B)