NP-MRD: Showing NP-Card for Mindapyrrole B (NP0019290)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 04:50:52 UTC

Updated at

2021-07-15 17:30:35 UTC

NP-MRD ID

NP0019290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mindapyrrole B

Provided By

NPAtlas

Description

Mindapyrrole B is found in Pseudomonas. Mindapyrrole B was first documented in 2019 (PMID: 30793902). Based on a literature review very few articles have been published on Mindapyrrole B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120153D          

 66 71  0  0  0  0            999 V2000
    6.2299   -1.1338    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -1.4050    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -2.4476    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -2.3774   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -3.6102   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672   -3.9919   -3.5003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2529   -4.4472   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -6.1589   -0.8345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.7534    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -0.6191    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    0.6204    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    1.0269    2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.4054    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.9980    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.1920    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -0.6665   -0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0649    0.4180   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.3250   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.7785   -2.9912 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    2.4090   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    3.6885   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    4.4474   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    5.6469   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    6.1269   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    5.3427    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    4.1225    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    3.3763    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.4768   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.9675    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.2821    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -1.5505    3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.5037    2.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -1.7688    3.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -1.1854    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -1.1334    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -1.0004    2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.2290   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -2.3523   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -2.0764   -2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -3.1535   -3.4196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -0.8235   -1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9768   -0.0663   -3.1093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -0.3429   -0.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.9145    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.5838   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -0.9976    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.1795   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -1.4605   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432   -4.1333    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.9024    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    2.3546    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.6399    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.5752   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -0.5047   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    4.0925   -3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    6.1995   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    7.0786   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    5.6586    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.5204    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -1.3167    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.7987    4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.0002    4.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -3.2413   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    0.6115   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.4309   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -2.8917   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 20 28  2  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 44  2  0  0  0  0
 44 45  1  0  0  0  0
 15 46  2  0  0  0  0
 46 47  1  0  0  0  0
  9  3  1  0  0  0  0
 46 10  1  0  0  0  0
 28 17  1  0  0  0  0
 44 29  1  0  0  0  0
 26 21  1  0  0  0  0
 43 37  1  0  0  0  0
  4 48  1  0  0  0  0
  9 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 53  1  0  0  0  0
 18 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 33 62  1  0  0  0  0
 38 63  1  0  0  0  0
 43 64  1  0  0  0  0
 45 65  1  0  0  0  0
 47 66  1  0  0  0  0
M  END

     RDKit          3D

 66 71  0  0  0  0  0  0  0  0999 V2000
    6.2299   -1.1338    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -1.4050    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -2.4476    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -2.3774   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -3.6102   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672   -3.9919   -3.5003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2529   -4.4472   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -6.1589   -0.8345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.7534    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -0.6191    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    0.6204    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    1.0269    2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.4054    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.9980    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.1920    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -0.6665   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    0.4180   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.3250   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.7785   -2.9912 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    2.4090   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    3.6885   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    4.4474   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    5.6469   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    6.1269   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    5.3427    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    4.1225    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    3.3763    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.4768   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.9675    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.2821    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -1.5505    3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.5037    2.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -1.7688    3.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -1.1854    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -1.1334    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -1.0004    2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.2290   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -2.3523   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -2.0764   -2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -3.1535   -3.4196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -0.8235   -1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9768   -0.0663   -3.1093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -0.3429   -0.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.9145    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.5838   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -0.9976    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.1795   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -1.4605   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432   -4.1333    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.9024    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    2.3546    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.6399    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.5752   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -0.5047   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    4.0925   -3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    6.1995   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    7.0786   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    5.6586    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.5204    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -1.3167    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.7987    4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.0002    4.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -3.2413   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    0.6115   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.4309   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -2.8917   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 28  2  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 34 44  2  0
 44 45  1  0
 15 46  2  0
 46 47  1  0
  9  3  1  0
 46 10  1  0
 28 17  1  0
 44 29  1  0
 26 21  1  0
 43 37  1  0
  4 48  1  0
  9 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 33 62  1  0
 38 63  1  0
 43 64  1  0
 45 65  1  0
 47 66  1  0
M  END


  Mrv1652306242120153D          

 66 71  0  0  0  0            999 V2000
    6.2299   -1.1338    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -1.4050    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -2.4476    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -2.3774   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -3.6102   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672   -3.9919   -3.5003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2529   -4.4472   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -6.1589   -0.8345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.7534    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -0.6191    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    0.6204    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    1.0269    2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.4054    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.9980    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.1920    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -0.6665   -0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0649    0.4180   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.3250   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.7785   -2.9912 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    2.4090   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    3.6885   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    4.4474   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    5.6469   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    6.1269   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    5.3427    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    4.1225    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    3.3763    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.4768   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.9675    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.2821    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -1.5505    3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.5037    2.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -1.7688    3.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -1.1854    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -1.1334    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -1.0004    2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.2290   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -2.3523   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -2.0764   -2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -3.1535   -3.4196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -0.8235   -1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9768   -0.0663   -3.1093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -0.3429   -0.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.9145    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.5838   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -0.9976    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.1795   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -1.4605   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432   -4.1333    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.9024    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    2.3546    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.6399    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.5752   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -0.5047   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    4.0925   -3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    6.1995   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    7.0786   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    5.6586    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.5204    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -1.3167    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.7987    4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.0002    4.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -3.2413   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    0.6115   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.4309   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -2.8917   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 20 28  2  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 44  2  0  0  0  0
 44 45  1  0  0  0  0
 15 46  2  0  0  0  0
 46 47  1  0  0  0  0
  9  3  1  0  0  0  0
 46 10  1  0  0  0  0
 28 17  1  0  0  0  0
 44 29  1  0  0  0  0
 26 21  1  0  0  0  0
 43 37  1  0  0  0  0
  4 48  1  0  0  0  0
  9 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 53  1  0  0  0  0
 18 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 33 62  1  0  0  0  0
 38 63  1  0  0  0  0
 43 64  1  0  0  0  0
 45 65  1  0  0  0  0
 47 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1C1=NC(=C([H])S1)C([H])(C1=C([H])C([H])=C(O[H])C(C(=O)C2=C([H])C(Cl)=C(Cl)N2[H])=C1O[H])C1=C(O[H])C(C(=O)C2=C([H])C(Cl)=C(Cl)N2[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H19Cl4N3O7S/c33-15-9-17(37-30(15)35)28(45)24-21(41)7-5-13(26(24)43)23(19-11-47-32(39-19)12-3-1-2-4-20(12)40)14-6-8-22(42)25(27(14)44)29(46)18-10-16(34)31(36)38-18/h1-11,23,37-38,40-44H

> <INCHI_KEY>
PGJSUOOMNBEQDS-UHFFFAOYSA-N

> <FORMULA>
C32H19Cl4N3O7S

> <MOLECULAR_WEIGHT>
731.38

> <EXACT_MASS>
728.9697819

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
69.95219430472858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4,5-dichloro-1H-pyrrole-2-carbonyl)-4-{[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,4-dihydroxyphenyl][2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methyl}benzene-1,3-diol

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
10.146159040999999

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.730781698575261

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1547397904153955

> <JCHEM_PKA_STRONGEST_BASIC>
1.7970769374679232

> <JCHEM_POLAR_SURFACE_AREA>
179.76

> <JCHEM_REFRACTIVITY>
189.90040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4,5-dichloro-1H-pyrrole-2-carbonyl)-4-{[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,4-dihydroxyphenyl][2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methyl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 71  0  0  0  0  0  0  0  0999 V2000
    6.2299   -1.1338    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -1.4050    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -2.4476    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -2.3774   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -3.6102   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672   -3.9919   -3.5003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2529   -4.4472   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -6.1589   -0.8345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.7534    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -0.6191    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    0.6204    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    1.0269    2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.4054    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.9980    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.1920    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -0.6665   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    0.4180   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.3250   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.7785   -2.9912 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    2.4090   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    3.6885   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    4.4474   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    5.6469   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    6.1269   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    5.3427    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    4.1225    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    3.3763    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.4768   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.9675    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.2821    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -1.5505    3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.5037    2.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -1.7688    3.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -1.1854    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -1.1334    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -1.0004    2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.2290   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -2.3523   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -2.0764   -2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -3.1535   -3.4196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -0.8235   -1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9768   -0.0663   -3.1093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -0.3429   -0.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.9145    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.5838   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -0.9976    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.1795   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -1.4605   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432   -4.1333    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.9024    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    2.3546    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.6399    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.5752   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -0.5047   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    4.0925   -3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    6.1995   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    7.0786   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    5.6586    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.5204    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -1.3167    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.7987    4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.0002    4.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -3.2413   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    0.6115   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.4309   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -2.8917   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 28  2  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 34 44  2  0
 44 45  1  0
 15 46  2  0
 46 47  1  0
  9  3  1  0
 46 10  1  0
 28 17  1  0
 44 29  1  0
 26 21  1  0
 43 37  1  0
  4 48  1  0
  9 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 33 62  1  0
 38 63  1  0
 43 64  1  0
 45 65  1  0
 47 66  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       6.230  -1.134   1.898  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.360  -1.405   0.989  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.701  -2.448   0.076  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.845  -2.377  -1.317  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.186  -3.610  -1.815  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       6.467  -3.992  -3.500  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       6.253  -4.447  -0.721  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       6.661  -6.159  -0.835  0.00  0.00          Cl+0
HETATM    9  N   UNK     0       5.968  -3.753   0.368  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.169  -0.619   1.008  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.177   0.620   1.686  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.367   1.027   2.285  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.057   1.405   1.760  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.889   0.998   1.167  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.819  -0.192   0.499  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.570  -0.667  -0.156  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.065   0.418  -1.096  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.243   0.325  -2.454  0.00  0.00           C+0
HETATM   19  S   UNK     0      -0.477   1.779  -2.991  0.00  0.00           S+0
HETATM   20  C   UNK     0      -0.958   2.409  -1.453  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.662   3.688  -1.201  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.955   4.447  -2.341  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.609   5.647  -2.180  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.985   6.127  -0.940  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.673   5.343   0.142  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.013   4.122   0.032  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.724   3.376   1.141  0.00  0.00           O+0
HETATM   28  N   UNK     0      -0.539   1.477  -0.648  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.487  -0.968   0.835  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.082  -1.282   2.108  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.032  -1.551   3.067  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.373  -1.504   2.745  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.342  -1.769   3.688  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.807  -1.185   1.446  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.227  -1.133   1.222  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.007  -1.000   2.241  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.838  -1.229  -0.082  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.697  -2.352  -0.909  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.415  -2.076  -2.037  0.00  0.00           C+0
HETATM   40 Cl   UNK     0      -5.584  -3.154  -3.420  0.00  0.00          Cl+0
HETATM   41  C   UNK     0      -5.970  -0.824  -1.891  0.00  0.00           C+0
HETATM   42 Cl   UNK     0      -6.977  -0.066  -3.109  0.00  0.00          Cl+0
HETATM   43  N   UNK     0      -5.601  -0.343  -0.700  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.856  -0.915   0.490  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.133  -0.584  -0.804  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.983  -0.998   0.431  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.789  -2.180  -0.253  0.00  0.00           O+0
HETATM   48  H   UNK     0       5.695  -1.460  -1.857  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.943  -4.133   1.347  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.414   1.902   2.778  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.119   2.355   2.296  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.029   1.640   1.243  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.786  -1.575  -0.718  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.735  -0.505  -2.992  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.668   4.093  -3.344  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.813   6.199  -3.101  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.499   7.079  -0.853  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.939   5.659   1.153  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.280   2.520   1.262  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.972  -1.317   2.344  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.695  -1.799   4.081  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.061  -2.000   4.627  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.128  -3.241  -0.672  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.912   0.612  -0.371  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.899  -0.431  -1.339  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.422  -2.892  -0.357  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   49                                                  
CONECT   10    2   11   46                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   50                                                       
CONECT   13   11   14   51                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16   46                                                  
CONECT   16   15   17   29   53                                             
CONECT   17   16   18   28                                                  
CONECT   18   17   19   54                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   55                                                  
CONECT   23   22   24   56                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   27   21                                                  
CONECT   27   26   59                                                       
CONECT   28   20   17                                                       
CONECT   29   16   30   44                                                  
CONECT   30   29   31   60                                                  
CONECT   31   30   32   61                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   62                                                       
CONECT   34   32   35   44                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39   63                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   37   64                                                  
CONECT   44   34   45   29                                                  
CONECT   45   44   65                                                       
CONECT   46   15   47   10                                                  
CONECT   47   46   66                                                       
CONECT   48    4                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   33                                                            
CONECT   63   38                                                            
CONECT   64   43                                                            
CONECT   65   45                                                            
CONECT   66   47                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

RDKit          3D

66 71  0  0  0  0  0  0  0  0999 V2000
    6.2299   -1.1338    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -1.4050    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -2.4476    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -2.3774   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -3.6102   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672   -3.9919   -3.5003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2529   -4.4472   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -6.1589   -0.8345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.7534    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -0.6191    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    0.6204    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    1.0269    2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.4054    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.9980    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.1920    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -0.6665   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    0.4180   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.3250   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.7785   -2.9912 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    2.4090   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    3.6885   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    4.4474   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    5.6469   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    6.1269   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    5.3427    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    4.1225    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    3.3763    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.4768   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.9675    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.2821    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -1.5505    3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.5037    2.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -1.7688    3.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -1.1854    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -1.1334    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -1.0004    2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.2290   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -2.3523   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -2.0764   -2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -3.1535   -3.4196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -0.8235   -1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9768   -0.0663   -3.1093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -0.3429   -0.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.9145    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.5838   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -0.9976    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.1795   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -1.4605   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432   -4.1333    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.9024    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    2.3546    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.6399    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.5752   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -0.5047   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    4.0925   -3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    6.1995   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    7.0786   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    5.6586    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.5204    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -1.3167    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.7987    4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.0002    4.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -3.2413   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    0.6115   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.4309   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -2.8917   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 28  2  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 34 44  2  0
 44 45  1  0
 15 46  2  0
 46 47  1  0
  9  3  1  0
 46 10  1  0
 28 17  1  0
 44 29  1  0
 26 21  1  0
 43 37  1  0
  4 48  1  0
  9 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 33 62  1  0
 38 63  1  0
 43 64  1  0
 45 65  1  0
 47 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₁₉Cl₄N₃O₇S

Average Mass

731.3800 Da

Monoisotopic Mass

728.96978 Da

IUPAC Name

2-(4,5-dichloro-1H-pyrrole-2-carbonyl)-4-{[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,4-dihydroxyphenyl][2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methyl}benzene-1,3-diol

Traditional Name

2-(4,5-dichloro-1H-pyrrole-2-carbonyl)-4-{[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,4-dihydroxyphenyl][2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methyl}benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

OC1=CC=CC=C1C1=NC(=CS1)C(C1=C(O)C(C(=O)C2=CC(Cl)=C(Cl)N2)=C(O)C=C1)C1=C(O)C(C(=O)C2=CC(Cl)=C(Cl)N2)=C(O)C=C1

InChI Identifier

InChI=1S/C32H19Cl4N3O7S/c33-15-9-17(37-30(15)35)28(45)24-21(41)7-5-13(26(24)43)23(19-11-47-32(39-19)12-3-1-2-4-20(12)40)14-6-8-22(42)25(27(14)44)29(46)18-10-16(34)31(36)38-18/h1-11,23,37-38,40-44H

InChI Key

PGJSUOOMNBEQDS-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
Pseudomonas	NPAtlas	30793902

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	6.34	ALOGPS
logP	10.15	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	6.15	ChemAxon
pKa (Strongest Basic)	1.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	179.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	189.9 m³·mol⁻¹	ChemAxon
Polarizability	69.95 Å³	ChemAxon
Number of Rings	6	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

NPA025085

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

73930333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720857

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lacerna NM 2nd, Miller BW, Lim AL, Tun JO, Robes JMD, Cleofas MJB, Lin Z, Salvador-Reyes LA, Haygood MG, Schmidt EW, Concepcion GP: Mindapyrroles A-C, Pyoluteorin Analogues from a Shipworm-Associated Bacterium. J Nat Prod. 2019 Apr 26;82(4):1024-1028. doi: 10.1021/acs.jnatprod.8b00979. Epub 2019 Feb 22. [PubMed:30793902 ]

Showing NP-Card for Mindapyrrole B (NP0019290)

MOL for NP0019290 (Mindapyrrole B)

3D MOL for NP0019290 (Mindapyrrole B)

3D SDF for NP0019290 (Mindapyrrole B)

3D-SDF for NP0019290 (Mindapyrrole B)

PDB for NP0019290 (Mindapyrrole B)

3D PDB for NP0019290 (Mindapyrrole B)

SMILES for NP0019290 (Mindapyrrole B)

INCHI for NP0019290 (Mindapyrrole B)

Structure for NP0019290 (Mindapyrrole B)

3D Structure for NP0019290 (Mindapyrrole B)