NP-MRD: Showing NP-Card for Closthioamide (NP0009004)

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Record Information

Version

2.0

Created at

2020-12-09 06:28:27 UTC

Updated at

2021-07-15 17:02:02 UTC

NP-MRD ID

NP0009004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Closthioamide

Provided By

NPAtlas

Description

Closthioamide is found in Clostridium. Closthioamide was first documented in 2010 (PMID: 20157900). Based on a literature review very few articles have been published on 3-[(4-hydroxyphenyl)methanethioamido]-N-{2-[(3-{[3-({3-[(4-hydroxyphenyl)methanethioamido]-1-sulfanylpropylidene}amino)-1-sulfanylpropylidene]amino}propyl)thio(carbonoimidyl)]ethyl}propanimidothioic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

 81 82  0  0  0  0            999 V2000
   12.7652   -3.2031   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9571   -2.1049   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6410   -2.3255    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -1.2384    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907    0.0452    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    1.2317    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    2.4231   -0.3612 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    1.3230    1.9143 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    2.4831    2.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7122    2.4735    1.2038 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9037    1.2331    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.1625    2.6286 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    1.0458    0.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -0.1404    0.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8349   -0.1517   -0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0038   -1.3444   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -2.3421    1.2341 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -1.6290   -0.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.7399   -1.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4553   -1.2695   -2.8014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7016   -1.3877   -1.9996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1527   -0.1230   -1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.8984   -2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    0.7441   -3.9344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    2.1938   -1.7363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3287    1.8659   -0.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3227    1.2588   -1.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6194    0.8593   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5811    0.1793   -2.4709 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1549    1.0281    0.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6171    0.0320    1.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8974   -1.3398    0.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1733   -1.9380    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3101   -3.5016    0.1646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3964   -1.2405    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6771   -0.7556    2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832   -0.0999    2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8279    0.0806    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0382    0.7361    1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5489   -0.4065    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3560   -1.0497   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5938    0.2759    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023   -0.8183   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8657   -3.6275   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2293   -3.3342    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7929   -1.4161    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589    0.5317    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305    3.3657    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    2.4902    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0216    2.4760    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    3.3709    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    1.7069   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281   -0.9996    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.1723    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    0.7951   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -0.1104   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -2.4656   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.2553   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -0.5600   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -0.6799   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -2.2880   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -2.1810   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -1.7250   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.0257   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    2.9014   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    2.7108   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    1.1414   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    2.7815   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    1.0845   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572    0.8995    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    2.0506    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390    0.1395    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069    0.2258    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720   -1.9337    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610   -0.8819    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0837    0.2792    3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6964    0.8423    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2500   -0.2939   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521   -1.4282   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0143    1.2556    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4417   -0.6555   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 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
 16 17  2  0  0  0  0
 16 18  1  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  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43  2  1  0  0  0  0
 41 35  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
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 15 55  1  0  0  0  0
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 18 57  1  0  0  0  0
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 40 78  1  0  0  0  0
 41 79  1  0  0  0  0
 42 80  1  0  0  0  0
 43 81  1  0  0  0  0
M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
   12.7652   -3.2031   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9571   -2.1049   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6410   -2.3255    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -1.2384    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907    0.0452    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    1.2317    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    2.4231   -0.3612 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    1.3230    1.9143 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    2.4831    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    2.4735    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037    1.2331    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.1625    2.6286 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    1.0458    0.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -0.1404    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -0.1517   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.3444   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -2.3421    1.2341 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -1.6290   -0.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.7399   -1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -1.2695   -2.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.3877   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -0.1230   -1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.8984   -2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    0.7441   -3.9344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    2.1938   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.8659   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    1.2588   -1.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6194    0.8593   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5811    0.1793   -2.4709 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1549    1.0281    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171    0.0320    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8974   -1.3398    0.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1733   -1.9380    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3101   -3.5016    0.1646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3964   -1.2405    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6771   -0.7556    2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832   -0.0999    2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8279    0.0806    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0382    0.7361    1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5938    0.2759    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023   -0.8183   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8657   -3.6275   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2293   -3.3342    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5866   -0.5600   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -0.6799   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -2.2880   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -2.1810   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -1.7250   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.0257   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    2.9014   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    2.7108   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    1.1414   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    2.7815   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    1.0845   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572    0.8995    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    2.0506    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390    0.1395    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069    0.2258    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720   -1.9337    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610   -0.8819    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0837    0.2792    3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6964    0.8423    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2500   -0.2939   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521   -1.4282   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0143    1.2556    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4417   -0.6555   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 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
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
  5 42  1  0
 42 43  2  0
 43  2  1  0
 41 35  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 36 75  1  0
 37 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
M  END


  Mrv1652307012120303D          

 81 82  0  0  0  0            999 V2000
   12.7652   -3.2031   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9571   -2.1049   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6410   -2.3255    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -1.2384    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907    0.0452    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    1.2317    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    2.4231   -0.3612 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    1.3230    1.9143 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    2.4831    2.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7122    2.4735    1.2038 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9037    1.2331    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.1625    2.6286 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    1.0458    0.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -0.1404    0.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8349   -0.1517   -0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0038   -1.3444   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -2.3421    1.2341 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -1.6290   -0.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.7399   -1.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4553   -1.2695   -2.8014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7016   -1.3877   -1.9996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1527   -0.1230   -1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.8984   -2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    0.7441   -3.9344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    2.1938   -1.7363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3287    1.8659   -0.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3227    1.2588   -1.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6194    0.8593   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5811    0.1793   -2.4709 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1549    1.0281    0.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6171    0.0320    1.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8974   -1.3398    0.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1733   -1.9380    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3101   -3.5016    0.1646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3964   -1.2405    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6771   -0.7556    2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832   -0.0999    2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8279    0.0806    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0382    0.7361    1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5489   -0.4065    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3560   -1.0497   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5938    0.2759    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023   -0.8183   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8657   -3.6275   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2293   -3.3342    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7929   -1.4161    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589    0.5317    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305    3.3657    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    2.4902    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0216    2.4760    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    3.3709    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    1.7069   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281   -0.9996    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.1723    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    0.7951   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -0.1104   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -2.4656   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.2553   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -0.5600   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -0.6799   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -2.2880   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -2.1810   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -1.7250   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.0257   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    2.9014   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    2.7108   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    1.1414   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    2.7815   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    1.0845   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572    0.8995    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    2.0506    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390    0.1395    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069    0.2258    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720   -1.9337    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610   -0.8819    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0837    0.2792    3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6964    0.8423    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2500   -0.2939   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521   -1.4282   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0143    1.2556    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4417   -0.6555   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 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
 16 17  2  0  0  0  0
 16 18  1  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  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43  2  1  0  0  0  0
 41 35  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 39 77  1  0  0  0  0
 40 78  1  0  0  0  0
 41 79  1  0  0  0  0
 42 80  1  0  0  0  0
 43 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=S)N([H])C([H])([H])C([H])([H])C(=S)N([H])C([H])([H])C([H])([H])C(=S)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])C([H])([H])N([H])C(=S)C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N6O2S6/c36-22-6-2-20(3-7-22)28(42)34-18-12-26(40)32-16-10-24(38)30-14-1-15-31-25(39)11-17-33-27(41)13-19-35-29(43)21-4-8-23(37)9-5-21/h2-9,36-37H,1,10-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,43)

> <INCHI_KEY>
UBZKZUDCUOZCCY-UHFFFAOYSA-N

> <FORMULA>
C29H38N6O2S6

> <MOLECULAR_WEIGHT>
695.02

> <EXACT_MASS>
694.138051532

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
74.57496364204673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-hydroxyphenyl)methanethioamido]-N-(2-{[3-(3-{3-[(4-hydroxyphenyl)methanethioamido]propanethioamido}propanethioamido)propyl]carbamothioyl}ethyl)propanethioamide

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.242563997

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.117498977658936

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.516007554508882

> <JCHEM_PKA_STRONGEST_BASIC>
-6.390726593985673

> <JCHEM_POLAR_SURFACE_AREA>
112.64

> <JCHEM_REFRACTIVITY>
204.88139999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-hydroxyphenyl)methanethioamido]-N-(2-{[3-(3-{3-[(4-hydroxyphenyl)methanethioamido]propanethioamido}propanethioamido)propyl]carbamothioyl}ethyl)propanethioamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
   12.7652   -3.2031   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9571   -2.1049   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6410   -2.3255    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -1.2384    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907    0.0452    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    1.2317    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    2.4231   -0.3612 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    1.3230    1.9143 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    2.4831    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    2.4735    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037    1.2331    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.1625    2.6286 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    1.0458    0.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -0.1404    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -0.1517   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.3444   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -2.3421    1.2341 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -1.6290   -0.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.7399   -1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -1.2695   -2.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.3877   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -0.1230   -1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.8984   -2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    0.7441   -3.9344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    2.1938   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.8659   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    1.2588   -1.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6194    0.8593   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5811    0.1793   -2.4709 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1549    1.0281    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171    0.0320    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8974   -1.3398    0.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1733   -1.9380    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3101   -3.5016    0.1646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3964   -1.2405    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6771   -0.7556    2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832   -0.0999    2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8279    0.0806    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0382    0.7361    1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5489   -0.4065    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3560   -1.0497   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5938    0.2759    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023   -0.8183   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8657   -3.6275   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2293   -3.3342    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7929   -1.4161    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589    0.5317    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305    3.3657    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    2.4902    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0216    2.4760    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    3.3709    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    1.7069   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281   -0.9996    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.1723    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    0.7951   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -0.1104   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -2.4656   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.2553   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -0.5600   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -0.6799   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -2.2880   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -2.1810   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -1.7250   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.0257   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    2.9014   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    2.7108   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    1.1414   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    2.7815   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    1.0845   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572    0.8995    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    2.0506    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390    0.1395    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069    0.2258    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720   -1.9337    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610   -0.8819    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0837    0.2792    3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6964    0.8423    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2500   -0.2939   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521   -1.4282   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0143    1.2556    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4417   -0.6555   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
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 40 41  2  0
  5 42  1  0
 42 43  2  0
 43  2  1  0
 41 35  1  0
  1 44  1  0
  3 45  1  0
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  8 47  1  0
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 36 75  1  0
 37 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  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  O   UNK     0      12.765  -3.203  -0.258  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.957  -2.105  -0.018  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.641  -2.325   0.342  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.810  -1.238   0.588  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.291   0.045   0.475  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.458   1.232   0.721  0.00  0.00           C+0
HETATM    7  S   UNK     0       9.435   2.423  -0.361  0.00  0.00           S+0
HETATM    8  N   UNK     0       8.700   1.323   1.914  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.878   2.483   2.148  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.712   2.474   1.204  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.904   1.233   1.462  0.00  0.00           C+0
HETATM   12  S   UNK     0       6.259   0.163   2.629  0.00  0.00           S+0
HETATM   13  N   UNK     0       4.779   1.046   0.607  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.952  -0.140   0.809  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.835  -0.152  -0.209  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.004  -1.344  -0.005  0.00  0.00           C+0
HETATM   17  S   UNK     0       2.302  -2.342   1.234  0.00  0.00           S+0
HETATM   18  N   UNK     0       0.938  -1.629  -0.888  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.675  -0.740  -1.989  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.455  -1.270  -2.801  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.702  -1.388  -2.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.153  -0.123  -1.466  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.640   0.898  -2.296  0.00  0.00           C+0
HETATM   24  S   UNK     0      -2.740   0.744  -3.934  0.00  0.00           S+0
HETATM   25  C   UNK     0      -3.104   2.194  -1.736  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.329   1.866  -0.860  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.323   1.259  -1.686  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.619   0.859  -1.341  0.00  0.00           C+0
HETATM   29  S   UNK     0      -7.581   0.179  -2.471  0.00  0.00           S+0
HETATM   30  C   UNK     0      -7.155   1.028   0.013  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.617   0.032   1.013  0.00  0.00           C+0
HETATM   32  N   UNK     0      -6.897  -1.340   0.638  0.00  0.00           N+0
HETATM   33  C   UNK     0      -8.173  -1.938   0.614  0.00  0.00           C+0
HETATM   34  S   UNK     0      -8.310  -3.502   0.165  0.00  0.00           S+0
HETATM   35  C   UNK     0      -9.396  -1.240   0.972  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.677  -0.756   2.219  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.883  -0.100   2.477  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.828   0.081   1.491  0.00  0.00           C+0
HETATM   39  O   UNK     0     -13.038   0.736   1.741  0.00  0.00           O+0
HETATM   40  C   UNK     0     -11.549  -0.407   0.235  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.356  -1.050  -0.003  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.594   0.276   0.118  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.402  -0.818  -0.121  0.00  0.00           C+0
HETATM   44  H   UNK     0      12.866  -3.628  -1.155  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.229  -3.334   0.440  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.793  -1.416   0.865  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.759   0.532   2.612  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.531   3.366   1.970  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.486   2.490   3.208  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.022   2.476   0.153  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.061   3.371   1.336  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.525   1.707  -0.142  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.628  -1.000   0.692  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.529  -0.172   1.821  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.241   0.795  -0.120  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.257  -0.110  -1.251  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.346  -2.466  -0.755  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.437   0.255  -1.536  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.587  -0.560  -2.606  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.657  -0.680  -3.718  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.167  -2.288  -3.156  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.658  -2.181  -1.225  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.520  -1.725  -2.701  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.112   0.026  -0.441  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.453   2.901  -2.493  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.328   2.711  -1.141  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.926   1.141  -0.102  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.648   2.781  -0.343  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.042   1.085  -2.703  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.257   0.900   0.002  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.886   2.051   0.386  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.539   0.140   1.209  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.107   0.226   2.008  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.072  -1.934   0.359  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.961  -0.882   3.014  0.00  0.00           H+0
HETATM   76  H   UNK     0     -11.084   0.279   3.482  0.00  0.00           H+0
HETATM   77  H   UNK     0     -13.696   0.842   0.982  0.00  0.00           H+0
HETATM   78  H   UNK     0     -12.250  -0.294  -0.572  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.152  -1.428  -1.002  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.014   1.256   0.018  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.442  -0.656  -0.406  0.00  0.00           H+0
CONECT    1    2   44                                                       
CONECT    2    1    3   43                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   47                                                  
CONECT    9    8   10   48   49                                             
CONECT   10    9   11   50   51                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   52                                                  
CONECT   14   13   15   53   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   57                                                  
CONECT   19   18   20   58   59                                             
CONECT   20   19   21   60   61                                             
CONECT   21   20   22   62   63                                             
CONECT   22   21   23   64                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   65   66                                             
CONECT   26   25   27   67   68                                             
CONECT   27   26   28   69                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   70   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   31   33   74                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37   75                                                  
CONECT   37   36   38   76                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   77                                                       
CONECT   40   38   41   78                                                  
CONECT   41   40   35   79                                                  
CONECT   42    5   43   80                                                  
CONECT   43   42    2   81                                                  
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

RDKit          3D

81 82  0  0  0  0  0  0  0  0999 V2000
   12.7652   -3.2031   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9571   -2.1049   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6410   -2.3255    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -1.2384    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907    0.0452    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    1.2317    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    2.4231   -0.3612 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    1.3230    1.9143 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    2.4831    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    2.4735    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037    1.2331    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.1625    2.6286 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    1.0458    0.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -0.1404    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -0.1517   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.3444   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -2.3421    1.2341 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -1.6290   -0.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.7399   -1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1527   -0.1230   -1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.8984   -2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    0.7441   -3.9344 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3287    1.8659   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6171    0.0320    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1733   -1.9380    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3101   -3.5016    0.1646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3964   -1.2405    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8279    0.0806    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4023   -0.8183   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3463   -2.4656   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.2553   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -0.5600   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5199   -1.7250   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.0257   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    2.9014   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9263    1.1414   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    2.7815   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    1.0845   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572    0.8995    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(4-Hydroxyphenyl)methanethioamido]-N-{2-[(3-{[3-({3-[(4-hydroxyphenyl)methanethioamido]-1-sulfanylpropylidene}amino)-1-sulfanylpropylidene]amino}propyl)thio(carbonoimidyl)]ethyl}propanimidothioate	Generator
3-[(4-Hydroxyphenyl)methanethioamido]-N-{2-[(3-{[3-({3-[(4-hydroxyphenyl)methanethioamido]-1-sulphanylpropylidene}amino)-1-sulphanylpropylidene]amino}propyl)thio(carbonoimidyl)]ethyl}propanimidothioate	Generator
3-[(4-Hydroxyphenyl)methanethioamido]-N-{2-[(3-{[3-({3-[(4-hydroxyphenyl)methanethioamido]-1-sulphanylpropylidene}amino)-1-sulphanylpropylidene]amino}propyl)thio(carbonoimidyl)]ethyl}propanimidothioic acid	Generator

Chemical Formula

C₂₉H₃₈N₆O₂S₆

Average Mass

695.0200 Da

Monoisotopic Mass

694.13805 Da

IUPAC Name

3-[(4-hydroxyphenyl)methanethioamido]-N-(2-{[3-(3-{3-[(4-hydroxyphenyl)methanethioamido]propanethioamido}propanethioamido)propyl]carbamothioyl}ethyl)propanethioamide

Traditional Name

3-[(4-hydroxyphenyl)methanethioamido]-N-(2-{[3-(3-{3-[(4-hydroxyphenyl)methanethioamido]propanethioamido}propanethioamido)propyl]carbamothioyl}ethyl)propanethioamide

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C29H38N6O2S6/c36-22-6-2-20(3-7-22)28(42)34-18-12-26(40)32-16-10-24(38)30-14-1-15-31-25(39)11-17-33-27(41)13-19-35-29(43)21-4-8-23(37)9-5-21/h2-9,36-37H,1,10-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,43)

InChI Key

UBZKZUDCUOZCCY-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
Clostridium	NPAtlas	20157900

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Thioamide
Thiocarboxylic acid amide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Thiocarbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.43	ALOGPS
logP	3.24	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	112.64 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	204.88 m³·mol⁻¹	ChemAxon
Polarizability	74.57 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

NPA016415

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28287260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135937227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lincke T, Behnken S, Ishida K, Roth M, Hertweck C: Closthioamide: an unprecedented polythioamide antibiotic from the strictly anaerobic bacterium Clostridium cellulolyticum. Angew Chem Int Ed Engl. 2010 Mar 8;49(11):2011-3. doi: 10.1002/anie.200906114. [PubMed:20157900 ]

Showing NP-Card for Closthioamide (NP0009004)

MOL for NP0009004 (Closthioamide)

3D MOL for NP0009004 (Closthioamide)

3D SDF for NP0009004 (Closthioamide)

3D-SDF for NP0009004 (Closthioamide)

PDB for NP0009004 (Closthioamide)

3D PDB for NP0009004 (Closthioamide)

SMILES for NP0009004 (Closthioamide)

INCHI for NP0009004 (Closthioamide)

Structure for NP0009004 (Closthioamide)

3D Structure for NP0009004 (Closthioamide)