NP-MRD: Showing NP-Card for Verticillin G (NP0006975)

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Record Information

Version

2.0

Created at

2020-12-09 03:53:34 UTC

Updated at

2021-07-15 16:56:19 UTC

NP-MRD ID

NP0006975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Verticillin G

Provided By

NPAtlas

Description

Verticillin G 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. Verticillin G is found in Bionectra byssicola F120 and Clonostachys byssicola. Verticillin G was first documented in 2007 (PMID: 17390590). Based on a literature review very few articles have been published on Verticillin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118363D          

 75 83  0  0  0  0            999 V2000
    5.1303    3.4419   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.8504   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    3.4854    0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.5954   -0.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    0.2281   -1.1446 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -1.3938   -0.6518 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.5485    0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3790    0.0107    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -0.3892    2.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.1014    1.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108    1.6979    2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.3948    0.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8844   -1.3893    2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 15  1  0  0  0  0
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M  END

     RDKit          3D

 75 83  0  0  0  0  0  0  0  0999 V2000
    5.1303    3.4419   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.8504   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
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 24 25  1  0
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 27 28  1  0
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 28 30  1  0
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 35 36  1  0
 14 37  1  6
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 44 14  1  0
 46  4  1  0
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 23 15  1  0
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 35 15  1  0
 21 16  1  0
  1 48  1  0
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  1 50  1  0
 11 51  1  0
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 29 64  1  0
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 34 67  1  0
 35 68  1  6
 36 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
 44 75  1  1
M  END


  Mrv1652306242118363D          

 75 83  0  0  0  0            999 V2000
    5.1303    3.4419   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.8504   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    3.4854    0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.5954   -0.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    0.2281   -1.1446 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -1.3938   -0.6518 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.5485    0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3790    0.0107    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -0.3892    2.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.1014    1.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108    1.6979    2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.3948    0.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8844   -1.3893    2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -1.0945   -0.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0549   -1.0515    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5638   -2.2308    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -3.5523    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -4.4984    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -4.1955    2.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -2.9151    3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.9512    2.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -0.5936    2.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    0.0439    1.4496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1796    0.9607    1.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    2.2609    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    2.5813    2.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    3.2333    0.8335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7163    2.7479   -0.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    3.7189   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    1.4415   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    1.1555   -2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.4030    0.0362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4458   -0.4380    0.7273 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6867    1.0598    1.6160 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -0.5870   -0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8802   -1.7091   -0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -1.8821   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -3.2523   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -3.7618   -2.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -2.9285   -3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -1.5758   -3.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -1.0711   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    0.2784   -2.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.3070   -0.6548 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0099    0.5748   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.6583   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    2.6810   -1.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    4.1806   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    3.9918   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    2.6572   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    1.8092    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    2.6860    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    1.0165    3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -2.4719    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.8263    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -3.8065   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -5.5189    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -4.9631    3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -2.6540    4.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -0.0987    3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.5866    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    3.5994    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    4.1455    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    4.3050   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897    3.1971   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713    4.3701   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    1.1939    2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.2392   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -1.4505   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -3.9093   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -4.8339   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -3.3506   -4.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -0.9270   -4.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    1.1095   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    1.0887   -0.2942 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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 37  1  6  0  0  0
 37 38  2  0  0  0  0
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 10  4  1  0  0  0  0
 44 14  1  0  0  0  0
 46  4  1  0  0  0  0
 45  7  1  0  0  0  0
 23 15  1  0  0  0  0
 32 24  1  0  0  0  0
 42 37  1  0  0  0  0
 35 15  1  0  0  0  0
 21 16  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  6  0  0  0
 13 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
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 27 62  1  0  0  0  0
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 34 67  1  0  0  0  0
 35 68  1  6  0  0  0
 36 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
 40 72  1  0  0  0  0
 41 73  1  0  0  0  0
 43 74  1  0  0  0  0
 44 75  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0006975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2(SS[H])N(C(=O)C([H])([H])N(C2=O)C([H])([H])[H])[C@@]2([H])N([H])C3=C([H])C([H])=C([H])C([H])=C3[C@@]12[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@]1([H])N1C(=O)[C@@]3(SS[C@]1(C(=O)N3C([H])([H])[H])[C@@]2([H])O[H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O7S4/c1-13(37)28-25(43)36-22-27(15-9-5-7-11-17(15)32-22,20(40)30(36,47-46-28)24(42)34(28)3)26-14-8-4-6-10-16(14)31-21(26)35-18(38)12-33(2)23(41)29(35,45-44)19(26)39/h4-11,19-22,31-32,39-40,44H,12H2,1-3H3/t19-,20+,21-,22-,26-,27-,28+,29+,30+/m1/s1

> <INCHI_KEY>
CVDBEMJTPGTIID-JFVXFANOSA-N

> <FORMULA>
C30H28N6O7S4

> <MOLECULAR_WEIGHT>
712.83

> <EXACT_MASS>
712.090231962

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86858066470485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,11R,14S)-14-acetyl-3-[(1R,7S,8R,9S)-7-disulfanyl-8-hydroxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
1.6081765823333345

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.006597615674291

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.333773571417051

> <JCHEM_PKA_STRONGEST_BASIC>
2.2418891840943096

> <JCHEM_POLAR_SURFACE_AREA>
162.82999999999998

> <JCHEM_REFRACTIVITY>
177.0393

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,11R,14S)-14-acetyl-3-[(1R,7S,8R,9S)-7-disulfanyl-8-hydroxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 83  0  0  0  0  0  0  0  0999 V2000
    5.1303    3.4419   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.8504   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    3.4854    0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.5954   -0.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    0.2281   -1.1446 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -1.3938   -0.6518 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.5485    0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3790    0.0107    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -0.3892    2.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.1014    1.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108    1.6979    2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.3948    0.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8844   -1.3893    2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -1.0945   -0.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0549   -1.0515    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5638   -2.2308    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -3.5523    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -4.4984    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1553    0.0439    1.4496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1796    0.9607    1.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    2.2609    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6561    1.1555   -2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.4030    0.0362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4458   -0.4380    0.7273 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6867    1.0598    1.6160 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -0.5870   -0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8802   -1.7091   -0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -1.8821   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -3.2523   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -3.7618   -2.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -2.9285   -3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -1.5758   -3.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -1.0711   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    0.2784   -2.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.3070   -0.6548 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0099    0.5748   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.6583   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    2.6810   -1.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    4.1806   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    3.9918   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    2.6572   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    1.8092    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    2.6860    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    1.0165    3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -2.4719    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.8263    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -3.8065   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -5.5189    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -4.9631    3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -2.6540    4.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -0.0987    3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.5866    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    3.5994    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    4.1455    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    4.3050   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897    3.1971   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713    4.3701   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    1.1939    2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.2392   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -1.4505   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -3.9093   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -4.8339   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -3.3506   -4.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -0.9270   -4.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    1.1095   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    1.0887   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  6  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 33 34  1  0
 32 35  1  0
 35 36  1  0
 14 37  1  6
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 10  4  1  0
 44 14  1  0
 46  4  1  0
 45  7  1  0
 23 15  1  0
 32 24  1  0
 42 37  1  0
 35 15  1  0
 21 16  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 23 61  1  1
 27 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 34 67  1  0
 35 68  1  6
 36 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
 44 75  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.130   3.442  -1.725  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.985   2.850  -0.352  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.467   3.485   0.557  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.309   1.595  -0.133  0.00  0.00           C+0
HETATM    5  S   UNK     0       5.014   0.228  -1.145  0.00  0.00           S+0
HETATM    6  S   UNK     0       3.687  -1.394  -0.652  0.00  0.00           S+0
HETATM    7  C   UNK     0       2.521  -0.549   0.525  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.379   0.011   1.553  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.417  -0.389   2.743  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.265   1.101   1.218  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.111   1.698   2.225  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.391  -1.395   0.883  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.884  -1.389   2.131  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.314  -1.095  -0.182  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.055  -1.052   0.402  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.564  -2.231   1.091  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.852  -3.552   0.713  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.337  -4.498   1.584  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.574  -4.196   2.902  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.307  -2.915   3.306  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.809  -1.951   2.406  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.533  -0.594   2.685  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.155   0.044   1.450  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.180   0.961   1.073  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.460   2.261   1.582  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.012   2.581   2.700  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.260   3.233   0.834  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.716   2.748  -0.437  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.472   3.719  -1.247  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.465   1.442  -0.890  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.656   1.155  -2.097  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.978   0.403   0.036  0.00  0.00           C+0
HETATM   33  S   UNK     0      -4.446  -0.438   0.727  0.00  0.00           S+0
HETATM   34  S   UNK     0      -5.687   1.060   1.616  0.00  0.00           S+0
HETATM   35  C   UNK     0      -2.063  -0.587  -0.642  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.880  -1.709  -0.931  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.548  -1.882  -1.384  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.674  -3.252  -1.660  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.909  -3.762  -2.891  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.039  -2.929  -3.965  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.930  -1.576  -3.777  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.687  -1.071  -2.490  0.00  0.00           C+0
HETATM   43  N   UNK     0       0.579   0.278  -2.094  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.665   0.307  -0.655  0.00  0.00           C+0
HETATM   45  N   UNK     0       2.010   0.575  -0.279  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.852   1.658  -0.551  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.454   2.681  -1.126  0.00  0.00           O+0
HETATM   48  H   UNK     0       4.322   4.181  -1.925  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.108   3.992  -1.787  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.112   2.657  -2.488  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.159   1.809   1.953  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.738   2.686   2.586  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.134   1.016   3.139  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.709  -2.472   0.627  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.232  -0.826   2.818  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.703  -3.807  -0.308  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.556  -5.519   1.278  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.957  -4.963   3.567  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.484  -2.654   4.335  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.577  -0.099   3.590  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.183   0.587   1.567  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.103   3.599   1.444  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.635   4.146   0.610  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.795   4.305  -1.887  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.190   3.197  -1.910  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.071   4.370  -0.583  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.287   1.194   2.961  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.609  -0.239  -1.563  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.397  -1.450  -1.740  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.583  -3.909  -0.798  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.000  -4.834  -3.065  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.225  -3.351  -4.948  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.033  -0.927  -4.626  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.462   1.109  -2.691  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.031   1.089  -0.294  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10   46                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   45                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11    4                                                  
CONECT   11   10   51   52   53                                             
CONECT   12    7   13   14   54                                             
CONECT   13   12   55                                                       
CONECT   14   12   15   37   44                                             
CONECT   15   14   16   23   35                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   56                                                  
CONECT   18   17   19   57                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   23   60                                                  
CONECT   23   22   24   15   61                                             
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   62   63                                             
CONECT   28   27   29   30                                                  
CONECT   29   28   64   65   66                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35   24                                             
CONECT   33   32   34                                                       
CONECT   34   33   67                                                       
CONECT   35   32   36   15   68                                             
CONECT   36   35   69                                                       
CONECT   37   14   38   42                                                  
CONECT   38   37   39   70                                                  
CONECT   39   38   40   71                                                  
CONECT   40   39   41   72                                                  
CONECT   41   40   42   73                                                  
CONECT   42   41   43   37                                                  
CONECT   43   42   44   74                                                  
CONECT   44   43   45   14   75                                             
CONECT   45   44   46    7                                                  
CONECT   46   45   47    4                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  166    0
END

RDKit          3D

75 83  0  0  0  0  0  0  0  0999 V2000
    5.1303    3.4419   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.8504   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    3.4854    0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.5954   -0.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    0.2281   -1.1446 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -1.3938   -0.6518 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.5485    0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3790    0.0107    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -0.3892    2.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.1014    1.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108    1.6979    2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.3948    0.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8844   -1.3893    2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -1.0945   -0.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0549   -1.0515    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5638   -2.2308    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -3.5523    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -4.4984    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -4.1955    2.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -2.9151    3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.9512    2.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -0.5936    2.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    0.0439    1.4496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1796    0.9607    1.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    2.2609    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    2.5813    2.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    3.2333    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163    2.7479   -0.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    3.7189   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    1.4415   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    1.1555   -2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.4030    0.0362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4458   -0.4380    0.7273 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6867    1.0598    1.6160 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -0.5870   -0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8802   -1.7091   -0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -1.8821   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -3.2523   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -3.7618   -2.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -2.9285   -3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -1.5758   -3.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -1.0711   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    0.2784   -2.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.3070   -0.6548 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0099    0.5748   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.6583   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    2.6810   -1.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    4.1806   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    3.9918   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    2.6572   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    1.8092    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    2.6860    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    1.0165    3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -2.4719    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.8263    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -3.8065   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -5.5189    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -4.9631    3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -2.6540    4.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -0.0987    3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.5866    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    3.5994    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    4.1455    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    4.3050   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897    3.1971   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713    4.3701   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    1.1939    2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.2392   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -1.4505   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -3.9093   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -4.8339   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -3.3506   -4.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -0.9270   -4.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    1.1095   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    1.0887   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  6  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 33 34  1  0
 32 35  1  0
 35 36  1  0
 14 37  1  6
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 10  4  1  0
 44 14  1  0
 46  4  1  0
 45  7  1  0
 23 15  1  0
 32 24  1  0
 42 37  1  0
 35 15  1  0
 21 16  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 23 61  1  1
 27 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 34 67  1  0
 35 68  1  6
 36 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
 44 75  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,11R,14S)-14-Acetyl-3-[(1R,7S,8R,9S)-7-disulphanyl-8-hydroxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-trien-9-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0,.0,.0,]octadeca-4,6,8-triene-13,17-dione	Generator

Chemical Formula

C₃₀H₂₈N₆O₇S₄

Average Mass

712.8300 Da

Monoisotopic Mass

712.09023 Da

IUPAC Name

(1S,2S,3S,11R,14S)-14-acetyl-3-[(1R,7S,8R,9S)-7-disulfanyl-8-hydroxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1CC(=O)N2[C@H]3NC4=CC=CC=C4[C@]3([C@@H](O)[C@]2(SS)C1=O)[C@]12[C@H](NC3=CC=CC=C13)N1C(=O)[C@@]3(SSC1([C@H]2O)C(=O)N3C)C(C)=O

InChI Identifier

InChI=1S/C30H28N6O7S4/c1-13(37)28-25(43)36-22-27(15-9-5-7-11-17(15)32-22,20(40)30(36,47-46-28)24(42)34(28)3)26-14-8-4-6-10-16(14)31-21(26)35-18(38)12-33(2)23(41)29(35,45-44)19(26)39/h4-11,19-22,31-32,39-40,44H,12H2,1-3H3/t19-,20+,21-,22-,26-,27-,28+,29+,30?/m1/s1

InChI Key

CVDBEMJTPGTIID-JFVXFANOSA-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
Bionectra byssicola F120	-	KNApSAcK
Clonostachys byssicola	NPAtlas	17390590

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
Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
Indole
Dihydroindole
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
Secondary aliphatic/aromatic amine
N-methylpiperazine
N-alkylpiperazine
Benzenoid
1,4-diazinane
Dithiazinane
Piperazine
Tertiary carboxylic acid amide
Pyrrole
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Ketone
Lactam
Organic disulfide
Secondary alcohol
Sulfenyl compound
Secondary amine
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	2.98	ALOGPS
logP	1.61	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	177.04 m³·mol⁻¹	ChemAxon
Polarizability	67.87 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	No	ChemAxon

External Links

NPAtlas ID

NPA007631

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048901

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585228

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng CJ, Park SH, Koshino H, Kim YH, Kim WG: Verticillin G, a new antibacterial compound from Bionectra byssicola. J Antibiot (Tokyo). 2007 Jan;60(1):61-4. doi: 10.1038/ja.2007.8. [PubMed:17390590 ]

Showing NP-Card for Verticillin G (NP0006975)

MOL for NP0006975 (Verticillin G)

3D MOL for NP0006975 (Verticillin G)

3D SDF for NP0006975 (Verticillin G)

3D-SDF for NP0006975 (Verticillin G)

PDB for NP0006975 (Verticillin G)

3D PDB for NP0006975 (Verticillin G)

SMILES for NP0006975 (Verticillin G)

INCHI for NP0006975 (Verticillin G)

Structure for NP0006975 (Verticillin G)

3D Structure for NP0006975 (Verticillin G)