NP-MRD: Showing NP-Card for (2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid (NP0196594)

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Record Information

Version

2.0

Created at

2022-09-04 14:42:49 UTC

Updated at

2022-09-04 14:42:49 UTC

NP-MRD ID

NP0196594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid

Description

CHEMBL3764224 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid is found in Streptomyces hawaiiensis. Based on a literature review very few articles have been published on CHEMBL3764224.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216422D          

 55 59  0  0  1  0            999 V2000
    4.4004    9.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    8.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694    8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384    7.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198    6.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075    6.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138    6.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    5.3789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8828    5.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2768    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0645    6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708    6.5666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458    5.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395    4.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8209    3.8381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518    4.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2455    4.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515    4.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329    3.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8206    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896    1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959    2.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9709    1.1095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6904    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5287   -0.1033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0882   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646    0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    0.2359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1520   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830    0.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.1671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1827   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0016    1.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    2.3363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3131    2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748    3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    3.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6079    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  4  0  0  0
  7  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  4  0  0  0
 20 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  6  0  0  0
 53 54  1  0  0  0  0
 23 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
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    4.8818   -2.2034    2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2522   -5.3807   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -4.0635   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -3.7192   -2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -4.9103   -3.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -2.1542   -3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -3.2061   -3.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 38 39  2  3
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 10 68  1  6
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 13 71  1  0
 16 72  1  0
 19 73  1  0
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 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 36 87  1  6
 37 88  1  0
 37 89  1  0
 37 90  1  0
 40 91  1  0
 41 92  1  6
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 49101  1  6
 50102  1  0
 50103  1  0
 51104  1  0
 51105  1  0
 52106  1  0
 52107  1  0
M  END


  Mrv1652309042216422D          

 55 59  0  0  1  0            999 V2000
    4.4004    9.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    8.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694    8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384    7.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198    6.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075    6.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138    6.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    5.3789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8828    5.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2768    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0645    6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708    6.5666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458    5.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395    4.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8209    3.8381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4578    4.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2455    4.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515    4.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329    3.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8206    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896    1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959    2.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9709    1.1095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6904    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5287   -0.1033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0882   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646    0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    0.2359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1520   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830    0.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.1671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1827   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0016    1.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    2.3363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3131    2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748    3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    3.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6079    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  4  0  0  0
  7  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  4  0  0  0
 20 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  6  0  0  0
 53 54  1  0  0  0  0
 23 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0196594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C\C(O)=N[C@@H](CC1=CC(F)=CC(F)=C1)C(O)=N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)N=C(O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b13-7+/t23-,24+,28+,29+,30+,31+,32+/m1/s1

> <INCHI_KEY>
BAEUBYUDIYWBPI-HQKUAFLWSA-N

> <FORMULA>
C39H52F2N6O8

> <MOLECULAR_WEIGHT>
770.876

> <EXACT_MASS>
770.381468984

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
78.74864445698799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(1S)-2-(3,5-difluorophenyl)-1-{[(3S,9S,13S,15R,19S,22S)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0^{3,7}.0^{13,17}]hexacos-20-en-9-yl]-C-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid

> <JCHEM_LOGP>
4.43780527604883

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.463593505467721

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.296166068448811

> <JCHEM_PKA_STRONGEST_BASIC>
1.9933864778352626

> <JCHEM_POLAR_SURFACE_AREA>
185.00000000000003

> <JCHEM_REFRACTIVITY>
197.3606

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(1S)-2-(3,5-difluorophenyl)-1-{[(3S,9S,13S,15R,19S,22S)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0^{3,7}.0^{13,17}]hexacos-20-en-9-yl]-C-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.214  17.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.553  16.380   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.023  15.922   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.361  14.419   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.832  13.961   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.170  12.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.641  12.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.772  13.045   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      13.979  10.499   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.449  10.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.581  11.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.052  10.627   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.183  11.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.654  11.213   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      21.785  12.258   0.000  0.00  0.00           F+0
HETATM   16  C   UNK     0      20.992   9.711   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.860   8.667   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      20.199   7.164   0.000  0.00  0.00           F+0
HETATM   19  C   UNK     0      18.390   9.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.788   8.538   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.258   8.080   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      14.656   7.494   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      14.995   5.992   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.465   5.534   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.804   4.031   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.274   3.573   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.406   4.618   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.612   2.071   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.955   1.317   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.654  -0.193   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.698  -1.325   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.124  -0.372   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      17.481   1.027   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      16.010   1.485   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.672   2.987   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.879   0.440   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.217  -1.062   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      13.408   0.898   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      12.276  -0.146   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.615  -1.648   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.806   0.312   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.674  -0.732   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.204  -0.274   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.865   1.228   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.997   2.272   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      10.468   1.814   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      11.599   2.859   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.070   2.401   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.261   4.361   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.918   5.115   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.220   6.625   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.749   6.804   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      12.393   5.405   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      13.863   4.947   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.201   3.445   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12                                                       
CONECT   20   10   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   54                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49   54                                                  
CONECT   54   53   23   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₂F₂N₆O₈

Average Mass

770.8760 Da

Monoisotopic Mass

770.38147 Da

IUPAC Name

(2E)-N-[(1S)-2-(3,5-difluorophenyl)-1-{[(3S,9S,13S,15R,19S,22S)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0^{3,7}.0^{13,17}]hexacos-20-en-9-yl]-C-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC\C=C\C(O)=N[C@@H](CC1=CC(F)=CC(F)=C1)C(O)=N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)N=C(O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b13-7+/t23-,24+,28+,29+,30+,31+,32+/m1/s1

InChI Key

BAEUBYUDIYWBPI-HQKUAFLWSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 hawaiiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Phenylalanine or derivatives
Macrolide lactam
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Halobenzene
Fluorobenzene
Monocyclic benzene moiety
Piperidine
Fatty amide
N-acyl-amine
Aryl fluoride
Fatty acyl
Aryl halide
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Lactam
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organofluoride
Organic oxide
Hydrocarbon derivative
Organohalogen compound
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	4.44	ChemAxon
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	1.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	185 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	197.36 m³·mol⁻¹	ChemAxon
Polarizability	78.75 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9854115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11679386

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid (NP0196594)

MOL for NP0196594 ((2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid)

3D MOL for NP0196594 ((2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid)

3D SDF for NP0196594 ((2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid)

3D-SDF for NP0196594 ((2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid)

PDB for NP0196594 ((2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid)

3D PDB for NP0196594 ((2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid)

SMILES for NP0196594 ((2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid)

INCHI for NP0196594 ((2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid)

Structure for NP0196594 ((2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid)

3D Structure for NP0196594 ((2e)-n-[(1s)-2-(3,5-difluorophenyl)-1-{[(3s,9s,13s,15r,19s,22s)-21-hydroxy-15,19-dimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetraazatetracyclo[20.4.0.0³,⁷.0¹³,¹⁷]hexacos-20-en-9-yl]-c-hydroxycarbonimidoyl}ethyl]hept-2-enimidic acid)