NP-MRD: Showing NP-Card for Yatakemycin (NP0004583)

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Record Information

Version

2.0

Created at

2020-12-09 02:02:11 UTC

Updated at

2021-07-15 16:49:35 UTC

NP-MRD ID

NP0004583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Yatakemycin

Provided By

NPAtlas

Description

4-[7-(Acetylsulfanyl)-4-hydroxy-5-methoxy-1H,2H,3H,6H-pyrrolo[3,2-e]indole-3-carbonyl]-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0¹,¹².0²,⁶]Trideca-2(6),3,8-trien-7-one belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Yatakemycin is found in Streptomyces sp. TP-A0356. Yatakemycin was first documented in 2003 (PMID: 12715869). Based on a literature review very few articles have been published on 4-[7-(acetylsulfanyl)-4-hydroxy-5-methoxy-1H,2H,3H,6H-pyrrolo[3,2-e]indole-3-carbonyl]-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0¹,¹².0²,⁶]Trideca-2(6),3,8-trien-7-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

 78 86  0  0  0  0            999 V2000
   12.3177   -2.1610   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3501   -0.7704   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2309    0.0292   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9447   -0.4593   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560    0.3709   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    0.1709    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    1.3596    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    1.6671    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.8932    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.7260    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -0.6972    0.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9619   -1.0642   -0.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5059   -0.3307   -1.4465 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1377    0.1104   -0.0553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9872    1.0402    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.9930    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    2.1581    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    3.0552    2.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.2113    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.0352    1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.0064    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -0.5192    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -1.5676   -0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    0.0972    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.4226    1.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6278    1.7448    0.7346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2920    0.4430    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167   -0.5115    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.8210    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.8722    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899   -2.1623    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -3.5086    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029   -4.0184   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -1.1713    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3675   -1.2244    0.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8748    0.0334    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5916    0.4944    0.7692 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1994    0.7975   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2975    0.6517   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3529    1.1217   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7814    0.8723    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    0.1284    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -0.5259   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.2292    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    2.3107    0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989    1.7347   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2914    2.2331   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746    1.3989   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.9503   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5444   -2.5217    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0761   -2.5318   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2869   -2.5881   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955   -1.5285   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   -0.8174    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.2681    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -0.8887   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -2.1080   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.7876   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.2123   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    2.6749    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.6813    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    2.1396    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.5153    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    2.3309   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    2.2975    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684   -3.8119    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8080   -4.5898   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5776   -4.6853   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -3.2120   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750   -2.0569    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8004    1.0663   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0220   -0.4076   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3397    1.1927   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255    1.9447    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -1.3864   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    3.3415    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    3.3176   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4439    1.3696   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  2  0  0  0  0
 41 42  1  0  0  0  0
 21 43  2  0  0  0  0
 43 44  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48  3  1  0  0  0  0
 46  5  2  0  0  0  0
 15 10  1  0  0  0  0
 44 19  2  0  0  0  0
 14 12  1  0  0  0  0
 28 24  1  0  0  0  0
 42 34  2  0  0  0  0
 44 14  1  0  0  0  0
 42 27  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  4 53  1  0  0  0  0
  6 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  6  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 16 60  1  0  0  0  0
 20 61  1  0  0  0  0
 25 62  1  0  0  0  0
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 39 71  1  0  0  0  0
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 39 73  1  0  0  0  0
 41 74  1  0  0  0  0
 43 75  1  0  0  0  0
 45 76  1  0  0  0  0
 47 77  1  0  0  0  0
 49 78  1  0  0  0  0
M  END

     RDKit          3D

 78 86  0  0  0  0  0  0  0  0999 V2000
   12.3177   -2.1610   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3501   -0.7704   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2309    0.0292   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9447   -0.4593   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560    0.3709   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    0.1709    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    1.3596    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    1.6671    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.8932    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.7260    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -0.6972    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.0642   -0.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5059   -0.3307   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    0.1104   -0.0553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9872    1.0402    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.9930    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    2.1581    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    3.0552    2.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.2113    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.0352    1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.0064    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -0.5192    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -1.5676   -0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    0.0972    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.4226    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    1.7448    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    0.4430    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167   -0.5115    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.8210    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.8722    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899   -2.1623    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -3.5086    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029   -4.0184   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -1.1713    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3675   -1.2244    0.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8748    0.0334    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5916    0.4944    0.7692 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1994    0.7975   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2975    0.6517   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3529    1.1217   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7814    0.8723    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    0.1284    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -0.5259   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.2292    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    2.3107    0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989    1.7347   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2914    2.2331   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746    1.3989   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.9503   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5444   -2.5217    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0761   -2.5318   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2869   -2.5881   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955   -1.5285   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   -0.8174    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.2681    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -0.8887   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -2.1080   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.7876   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.2123   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    2.6749    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.6813    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    2.1396    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.5153    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    2.3309   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    2.2975    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684   -3.8119    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8080   -4.5898   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5776   -4.6853   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -3.2120   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750   -2.0569    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8004    1.0663   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0220   -0.4076   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3397    1.1927   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255    1.9447    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -1.3864   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    3.3415    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    3.3176   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4439    1.3696   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  2  0
 41 42  1  0
 21 43  2  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48  3  1  0
 46  5  2  0
 15 10  1  0
 44 19  2  0
 14 12  1  0
 28 24  1  0
 42 34  2  0
 44 14  1  0
 42 27  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  6 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  6
 13 58  1  0
 13 59  1  0
 16 60  1  0
 20 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 30 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 35 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
 41 74  1  0
 43 75  1  0
 45 76  1  0
 47 77  1  0
 49 78  1  0
M  END


  Mrv1652307012117533D          

 78 86  0  0  0  0            999 V2000
   12.3177   -2.1610   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3501   -0.7704   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2309    0.0292   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9447   -0.4593   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560    0.3709   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    0.1709    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    1.3596    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    1.6671    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.8932    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.7260    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -0.6972    0.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9619   -1.0642   -0.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5059   -0.3307   -1.4465 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1377    0.1104   -0.0553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9872    1.0402    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.9930    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    2.1581    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    3.0552    2.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.2113    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.0352    1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.0064    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -0.5192    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -1.5676   -0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    0.0972    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.4226    1.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6278    1.7448    0.7346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2920    0.4430    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167   -0.5115    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.8210    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.8722    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899   -2.1623    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -3.5086    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029   -4.0184   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -1.1713    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3675   -1.2244    0.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8748    0.0334    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5916    0.4944    0.7692 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1994    0.7975   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2975    0.6517   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3529    1.1217   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7814    0.8723    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    0.1284    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -0.5259   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.2292    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    2.3107    0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989    1.7347   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2914    2.2331   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746    1.3989   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.9503   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5444   -2.5217    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0761   -2.5318   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2869   -2.5881   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955   -1.5285   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   -0.8174    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.2681    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -0.8887   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -2.1080   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.7876   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.2123   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    2.6749    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.6813    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    2.1396    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.5153    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    2.3309   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    2.2975    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684   -3.8119    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8080   -4.5898   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5776   -4.6853   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -3.2120   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750   -2.0569    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8004    1.0663   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0220   -0.4076   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3397    1.1927   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255    1.9447    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -1.3864   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    3.3415    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    3.3176   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4439    1.3696   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  2  0  0  0  0
 41 42  1  0  0  0  0
 21 43  2  0  0  0  0
 43 44  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48  3  1  0  0  0  0
 46  5  2  0  0  0  0
 15 10  1  0  0  0  0
 44 19  2  0  0  0  0
 14 12  1  0  0  0  0
 28 24  1  0  0  0  0
 42 34  2  0  0  0  0
 44 14  1  0  0  0  0
 42 27  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  4 53  1  0  0  0  0
  6 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  6  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 16 60  1  0  0  0  0
 20 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 30 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 35 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 41 74  1  0  0  0  0
 43 75  1  0  0  0  0
 45 76  1  0  0  0  0
 47 77  1  0  0  0  0
 49 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C(N2[H])C(=O)N2C3=C([H])C(=O)C4=C(C([H])=C(N4[H])C(=O)N4C5=C(C6=C(N([H])C(SC(=O)C([H])([H])[H])=C6[H])C(OC([H])([H])[H])=C5O[H])C([H])([H])C4([H])[H])[C@@]33C([H])([H])[C@@]3([H])C2([H])[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H29N5O8S/c1-14(41)49-27-8-18-17-4-5-39(30(17)31(44)32(48-3)28(18)38-27)33(45)22-9-19-29(37-22)24(43)11-26-35(19)12-16(35)13-40(26)34(46)21-6-15-7-25(47-2)23(42)10-20(15)36-21/h6-11,16,36-38,42,44H,4-5,12-13H2,1-3H3/t16-,35-/m0/s1

> <INCHI_KEY>
CJTUMLYXLYEBOO-UHFFFAOYSA-N

> <FORMULA>
C35H29N5O8S

> <MOLECULAR_WEIGHT>
679.7

> <EXACT_MASS>
679.173684088

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
73.9295822984325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,12R)-4-[7-(acetylsulfanyl)-4-hydroxy-5-methoxy-1H,2H,3H,6H-pyrrolo[3,2-e]indole-3-carbonyl]-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
1.7197132166666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.970362214696866

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.240712827443767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.398841297342583

> <JCHEM_POLAR_SURFACE_AREA>
181.04999999999998

> <JCHEM_REFRACTIVITY>
181.5818

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12R)-4-[7-(acetylsulfanyl)-4-hydroxy-5-methoxy-1H,2H,6H-pyrrolo[3,2-e]indole-3-carbonyl]-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 86  0  0  0  0  0  0  0  0999 V2000
   12.3177   -2.1610   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3501   -0.7704   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2309    0.0292   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9447   -0.4593   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560    0.3709   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    0.1709    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    1.3596    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    1.6671    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.8932    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.7260    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -0.6972    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.0642   -0.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5059   -0.3307   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    0.1104   -0.0553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9872    1.0402    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.9930    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    2.1581    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    3.0552    2.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.2113    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.0352    1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.0064    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -0.5192    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -1.5676   -0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    0.0972    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.4226    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    1.7448    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    0.4430    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167   -0.5115    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.8210    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.8722    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4850   -3.5086    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029   -4.0184   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -1.1713    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3675   -1.2244    0.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8748    0.0334    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5916    0.4944    0.7692 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1994    0.7975   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2975    0.6517   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3529    1.1217   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7814    0.8723    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    0.1284    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -0.5259   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.2292    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    2.3107    0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989    1.7347   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2914    2.2331   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746    1.3989   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.9503   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5444   -2.5217    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0761   -2.5318   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2869   -2.5881   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955   -1.5285   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   -0.8174    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.2681    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -0.8887   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -2.1080   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.7876   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.2123   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    2.6749    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.6813    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    2.1396    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.5153    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    2.3309   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    2.2975    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684   -3.8119    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8080   -4.5898   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5776   -4.6853   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -3.2120   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750   -2.0569    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8004    1.0663   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0220   -0.4076   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3397    1.1927   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255    1.9447    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -1.3864   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    3.3415    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    3.3176   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4439    1.3696   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
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 17 18  2  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
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 24 25  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
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 37 38  1  0
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 38 40  2  0
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 21 43  2  0
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  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
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 48  3  1  0
 46  5  2  0
 15 10  1  0
 44 19  2  0
 14 12  1  0
 28 24  1  0
 42 34  2  0
 44 14  1  0
 42 27  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  6 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  6
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 16 60  1  0
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 26 65  1  0
 30 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 35 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
 41 74  1  0
 43 75  1  0
 45 76  1  0
 47 77  1  0
 49 78  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.318  -2.161  -0.662  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.350  -0.770  -0.565  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.231   0.029  -0.388  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.945  -0.459  -0.285  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.856   0.371  -0.108  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.481   0.171   0.026  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.812   1.360   0.183  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.415   1.667   0.393  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.112   2.893   0.611  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.360   0.726   0.379  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.419  -0.697   0.110  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.962  -1.064  -0.220  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.506  -0.331  -1.446  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.138   0.110  -0.055  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.987   1.040   0.711  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.531   1.993   1.503  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.098   2.158   1.734  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.621   3.055   2.475  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.216   1.211   1.051  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.138   1.035   1.060  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.510   0.006   0.305  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.843  -0.519   0.018  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.945  -1.568  -0.704  0.00  0.00           O+0
HETATM   24  N   UNK     0      -4.005   0.097   0.518  0.00  0.00           N+0
HETATM   25  C   UNK     0      -4.172   1.423   1.060  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.628   1.745   0.735  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.292   0.443   0.615  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.317  -0.511   0.501  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.733  -1.821   0.395  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.838  -2.872   0.279  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.090  -2.162   0.402  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.485  -3.509   0.292  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.703  -4.018  -1.024  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.020  -1.171   0.517  0.00  0.00           C+0
HETATM   35  N   UNK     0      -9.367  -1.224   0.550  0.00  0.00           N+0
HETATM   36  C   UNK     0      -9.875   0.033   0.678  0.00  0.00           C+0
HETATM   37  S   UNK     0     -11.592   0.494   0.769  0.00  0.00           S+0
HETATM   38  C   UNK     0     -12.199   0.798  -0.872  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.297   0.652  -2.040  0.00  0.00           C+0
HETATM   40  O   UNK     0     -13.353   1.122  -1.011  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.781   0.872   0.723  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.618   0.128   0.623  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.332  -0.526  -0.231  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.716   0.229   0.238  0.00  0.00           C+0
HETATM   45  N   UNK     0       7.799   2.311   0.146  0.00  0.00           N+0
HETATM   46  C   UNK     0       8.999   1.735  -0.025  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.291   2.233  -0.128  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.375   1.399  -0.304  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.646   1.950  -0.401  0.00  0.00           O+0
HETATM   50  H   UNK     0      11.544  -2.522   0.066  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.076  -2.532  -1.665  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.287  -2.588  -0.295  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.796  -1.529  -0.346  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.071  -0.817   0.015  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.715  -1.268   0.988  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.027  -0.889  -0.815  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.677  -2.108  -0.109  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.670  -0.788  -2.016  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.232   0.212  -2.050  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.208   2.675   1.997  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.732   1.681   1.641  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.555   2.140   0.448  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.018   1.515   2.139  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.691   2.331  -0.180  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.079   2.297   1.580  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.168  -3.812   0.204  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.808  -4.590  -1.377  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.578  -4.685  -0.966  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.948  -3.212  -1.743  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.975  -2.057   0.491  0.00  0.00           H+0
HETATM   71  H   UNK     0     -11.800   1.066  -2.929  0.00  0.00           H+0
HETATM   72  H   UNK     0     -11.022  -0.408  -2.223  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.340   1.193  -1.868  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.825   1.945   0.821  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.302  -1.386  -0.897  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.647   3.341   0.236  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.398   3.318  -0.062  0.00  0.00           H+0
HETATM   78  H   UNK     0      13.444   1.370  -0.529  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5   53                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7   54                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   55   56                                             
CONECT   12   11   13   14   57                                             
CONECT   13   12   14   58   59                                             
CONECT   14   13   15   12   44                                             
CONECT   15   14   16   10                                                  
CONECT   16   15   17   60                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   44                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   43                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26   62   63                                             
CONECT   26   25   27   64   65                                             
CONECT   27   26   28   42                                                  
CONECT   28   27   29   24                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   66                                                       
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   67   68   69                                             
CONECT   34   31   35   42                                                  
CONECT   35   34   36   70                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   71   72   73                                             
CONECT   40   38                                                            
CONECT   41   36   42   74                                                  
CONECT   42   41   34   27                                                  
CONECT   43   21   44   75                                                  
CONECT   44   43   19   14                                                  
CONECT   45    7   46   76                                                  
CONECT   46   45   47    5                                                  
CONECT   47   46   48   77                                                  
CONECT   48   47   49    3                                                  
CONECT   49   48   78                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    4                                                            
CONECT   54    6                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   16                                                            
CONECT   61   20                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   30                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   39                                                            
CONECT   72   39                                                            
CONECT   73   39                                                            
CONECT   74   41                                                            
CONECT   75   43                                                            
CONECT   76   45                                                            
CONECT   77   47                                                            
CONECT   78   49                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  172    0
END

RDKit          3D

78 86  0  0  0  0  0  0  0  0999 V2000
   12.3177   -2.1610   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3501   -0.7704   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2309    0.0292   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9447   -0.4593   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560    0.3709   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    0.1709    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    1.3596    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    1.6671    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.8932    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.7260    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -0.6972    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.0642   -0.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5059   -0.3307   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    0.1104   -0.0553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9872    1.0402    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.9930    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    2.1581    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    3.0552    2.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.2113    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.0352    1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.0064    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -0.5192    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -1.5676   -0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    0.0972    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.4226    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    1.7448    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    0.4430    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167   -0.5115    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.8210    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.8722    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899   -2.1623    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -3.5086    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029   -4.0184   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -1.1713    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3675   -1.2244    0.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8748    0.0334    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5916    0.4944    0.7692 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1994    0.7975   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2975    0.6517   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3529    1.1217   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7814    0.8723    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    0.1284    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -0.5259   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.2292    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    2.3107    0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989    1.7347   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2914    2.2331   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746    1.3989   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.9503   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5444   -2.5217    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0761   -2.5318   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2869   -2.5881   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955   -1.5285   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   -0.8174    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.2681    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -0.8887   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -2.1080   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.7876   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.2123   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    2.6749    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.6813    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    2.1396    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.5153    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    2.3309   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    2.2975    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684   -3.8119    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8080   -4.5898   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5776   -4.6853   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -3.2120   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750   -2.0569    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8004    1.0663   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0220   -0.4076   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3397    1.1927   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255    1.9447    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -1.3864   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    3.3415    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    3.3176   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4439    1.3696   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-[7-(Acetylsulphanyl)-4-hydroxy-5-methoxy-1H,2H,3H,6H-pyrrolo[3,2-e]indole-3-carbonyl]-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0,.0,]trideca-2(6),3,8-trien-7-one	Generator

Chemical Formula

C₃₅H₂₉N₅O₈S

Average Mass

679.7000 Da

Monoisotopic Mass

679.17368 Da

IUPAC Name

(1S,12R)-4-[7-(acetylsulfanyl)-4-hydroxy-5-methoxy-1H,2H,3H,6H-pyrrolo[3,2-e]indole-3-carbonyl]-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one

Traditional Name

(1S,12R)-4-[7-(acetylsulfanyl)-4-hydroxy-5-methoxy-1H,2H,6H-pyrrolo[3,2-e]indole-3-carbonyl]-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2NC(=CC2=C1)C(=O)N1CC2CC22C3=C(NC(=C3)C(=O)N3CCC4=C5C=C(NC5=C(OC)C(O)=C34)SC(C)=O)C(=O)C=C12

InChI Identifier

InChI=1S/C35H29N5O8S/c1-14(41)49-27-8-18-17-4-5-39(30(17)31(44)32(48-3)28(18)38-27)33(45)22-9-19-29(37-22)24(43)11-26-35(19)12-16(35)13-40(26)34(46)21-6-15-7-25(47-2)23(42)10-20(15)36-21/h6-11,16,36-38,42,44H,4-5,12-13H2,1-3H3

InChI Key

CJTUMLYXLYEBOO-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
Streptomyces sp. TP-A0356	NPAtlas	12715869

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Indolecarboxylic acid derivative
Indolecarboxamide derivative
Hydroxyindole
N-acyl-piperidine
Indole
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
2-heteroaryl carboxamide
Phenol ether
N-acylpyrrolidine
Aryl ketone
Aryl thioether
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Piperidine
Substituted pyrrole
Pyrrolidine
Pyrrole
Vinylogous amide
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Carbothioic s-ester
Thiocarboxylic acid ester
Sulfenyl compound
Azacycle
Ether
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.18	ALOGPS
logP	1.72	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	181.58 m³·mol⁻¹	ChemAxon
Polarizability	73.93 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001250

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8253809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10078271

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Igarashi Y, Futamata K, Fujita T, Sekine A, Senda H, Naoki H, Furumai T: Yatakemycin, a novel antifungal antibiotic produced by Streptomyces sp. TP-A0356. J Antibiot (Tokyo). 2003 Feb;56(2):107-13. doi: 10.7164/antibiotics.56.107. [PubMed:12715869 ]

Showing NP-Card for Yatakemycin (NP0004583)

MOL for NP0004583 (Yatakemycin)

3D MOL for NP0004583 (Yatakemycin)

3D SDF for NP0004583 (Yatakemycin)

3D-SDF for NP0004583 (Yatakemycin)

PDB for NP0004583 (Yatakemycin)

3D PDB for NP0004583 (Yatakemycin)

SMILES for NP0004583 (Yatakemycin)

INCHI for NP0004583 (Yatakemycin)

Structure for NP0004583 (Yatakemycin)

3D Structure for NP0004583 (Yatakemycin)