NP-MRD: Showing NP-Card for Antimycin A8a (NP0023543)

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Record Information

Version

1.0

Created at

2021-01-06 08:36:47 UTC

Updated at

2021-07-15 17:42:02 UTC

NP-MRD ID

NP0023543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antimycin A8a

Provided By

NPAtlas

Description

Antimycin A8a is found in Streptomyces sp. and Streptomyces wadayamensis. It was first documented in 1997 (PMID: 9360616). Based on a literature review very few articles have been published on CHEMBL4290816.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108193D          

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M  END

     RDKit          3D

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 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 22 26  2  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 33  8  1  0
 26 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  4 47  1  0
  8 48  1  1
  9 49  1  6
 10 50  1  0
 10 51  1  0
 10 52  1  0
 14 53  1  1
 15 54  1  0
 19 55  1  0
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 24 59  1  0
 27 60  1  0
 28 61  1  1
 29 62  1  0
 29 63  1  0
 29 64  1  0
 33 65  1  6
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  6
 37 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
M  END


  Mrv1652307042108193D          

 76 77  0  0  0  0            999 V2000
   -6.4008   -3.8468   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.7628   -0.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9035   -2.4294    1.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3269   -3.6580    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -1.3270    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264   -0.2077    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -1.4876    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -0.5443    0.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5818   -1.0977    1.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8844   -2.4761    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.2852    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    0.2634    2.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.0005    3.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.2082    1.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7357    0.4505    1.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.8059    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    1.7961    1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.0831    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -1.0126   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -1.6672   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -1.2223   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -0.1298    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    0.3386    0.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1120   -0.1767    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285   -1.1589   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894    0.5091    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    1.5985    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.7693    0.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2291    3.1782    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    0.9372   -0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.5067   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    0.7226   -2.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.2108   -1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4649    0.6289   -1.8084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6986    1.9431   -1.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7674    2.6669   -1.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3190    2.9094   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    3.9708   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777   -3.3974   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145   -4.6901   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5195   -4.1536    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -3.0731   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679   -1.8505   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9605   -4.3596    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2979   -1.2509    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -3.1031    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -3.0086    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -2.3670    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5236   -0.3725    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.3767   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -2.5366   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816   -1.7806   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812    1.1956    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.3010    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456    2.0701    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    1.8954    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805    3.6516   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    3.0484   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    3.7158    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -1.1892   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    0.1274   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    0.8742   -2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.7030   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    2.5478   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    2.0501   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    3.7450   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    3.2959   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    2.0077   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    4.2866   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    4.7644   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    3.9599   -0.9025 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 33  8  1  0  0  0  0
 26 18  1  0  0  0  0
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  9 49  1  6  0  0  0
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 29 62  1  0  0  0  0
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 33 65  1  6  0  0  0
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 36 70  1  6  0  0  0
 37 71  1  0  0  0  0
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 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38N2O9/c1-7-15(4)25(33)38-23-17(6)37-27(35)21(16(5)36-26(34)19(23)12-11-14(2)3)29-24(32)18-9-8-10-20(22(18)31)28-13-30/h8-10,13-17,19,21,23,31H,7,11-12H2,1-6H3,(H,28,30)(H,29,32)/t15-,16-,17+,19-,21+,23+/m1/s1

> <INCHI_KEY>
QPFFQZIETBZFRR-QSFRASQOSA-N

> <FORMULA>
C27H38N2O9

> <MOLECULAR_WEIGHT>
534.606

> <EXACT_MASS>
534.257730812

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.67695853529436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.60395000066667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422264782292086

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510311860761116

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8657021455345917

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999996

> <JCHEM_REFRACTIVITY>
137.24970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
   -6.4008   -3.8468   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.7628   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035   -2.4294    1.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3269   -3.6580    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -1.3270    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264   -0.2077    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -1.4876    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -0.5443    0.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5818   -1.0977    1.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8844   -2.4761    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.2852    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    0.2634    2.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.0005    3.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0926    0.8059    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6102   -0.1298    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    0.3386    0.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1120   -0.1767    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285   -1.1589   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2291    3.1782    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5088   -3.4442    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -4.3596    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    0.3609    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -1.2509    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -3.1031    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -3.0086    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -2.3670    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    2.0477    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.3725    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.3767   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -2.5366   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816   -1.7806   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812    1.1956    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.3010    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456    2.0701    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    1.8954    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805    3.6516   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    3.0484   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    3.7158    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -1.1892   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    0.1274   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    0.8742   -2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.7030   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    2.5478   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    2.0501   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    3.7450   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    3.2959   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    2.0077   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    4.2866   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    4.7644   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    3.9599   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 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  2  0
 22 26  2  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 33  8  1  0
 26 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  4 47  1  0
  8 48  1  1
  9 49  1  6
 10 50  1  0
 10 51  1  0
 10 52  1  0
 14 53  1  1
 15 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 28 61  1  1
 29 62  1  0
 29 63  1  0
 29 64  1  0
 33 65  1  6
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  6
 37 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.401  -3.847  -0.118  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.359  -2.763  -0.202  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.904  -2.429   1.212  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.327  -3.658   1.835  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.926  -1.327   1.124  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.026  -0.208   1.652  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.778  -1.488   0.408  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.763  -0.544   0.230  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.582  -1.098   1.053  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.884  -2.476   1.613  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.302  -0.285   2.157  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.883   0.263   2.532  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.429  -0.001   3.660  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.652   1.208   1.686  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.736   0.451   1.055  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.093   0.806   1.239  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.334   1.796   1.965  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.189   0.083   0.632  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.022  -1.013  -0.180  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.081  -1.667  -0.735  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.369  -1.222  -0.479  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.610  -0.130   0.326  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.915   0.339   0.597  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.112  -0.177   0.142  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.229  -1.159  -0.596  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.489   0.509   0.873  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.656   1.599   1.680  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.707   1.769   0.644  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.229   3.178   0.328  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.761   0.937  -0.465  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.134   0.507  -1.359  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.101   0.723  -2.609  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.409  -0.211  -1.141  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.465   0.629  -1.808  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.699   1.943  -1.104  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.767   2.667  -1.912  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.319   2.909  -3.332  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.156   3.971  -1.277  0.00  0.00           C+0
HETATM   39  H   UNK     0      -7.378  -3.397  -0.429  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.114  -4.690  -0.783  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.519  -4.154   0.920  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.497  -3.073  -0.820  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.768  -1.851  -0.703  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.777  -2.104   1.835  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.125  -4.176   2.403  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.509  -3.444   2.555  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.961  -4.360   1.055  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.082   0.361   0.782  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.298  -1.251   0.390  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.005  -3.103   1.699  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.638  -3.009   0.986  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.365  -2.367   2.622  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.073   2.048   2.277  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.524  -0.373   0.453  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.024  -1.377  -0.393  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.947  -2.537  -1.379  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.182  -1.781  -0.947  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.981   1.196   1.231  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.059   0.301   0.441  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.446   2.070   1.988  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.291   1.895   1.096  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.481   3.652  -0.338  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.156   3.048  -0.245  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.345   3.716   1.270  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.263  -1.189  -1.696  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.457   0.127  -1.831  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.103   0.874  -2.831  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.214   1.703  -0.134  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.809   2.548  -0.955  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.692   2.050  -1.979  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.931   3.745  -3.734  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.269   3.296  -3.295  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.373   2.008  -3.959  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.455   4.287  -0.474  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.121   4.764  -2.048  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.202   3.960  -0.903  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4    5   44                                             
CONECT    4    3   45   46   47                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   33   48                                             
CONECT    9    8   10   11   49                                             
CONECT   10    9   50   51   52                                             
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   28   53                                             
CONECT   15   14   16   54                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20   55                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22   57                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   58                                                  
CONECT   24   23   25   59                                                  
CONECT   25   24                                                            
CONECT   26   22   27   18                                                  
CONECT   27   26   60                                                       
CONECT   28   14   29   30   61                                             
CONECT   29   28   62   63   64                                             
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34    8   65                                             
CONECT   34   33   35   66   67                                             
CONECT   35   34   36   68   69                                             
CONECT   36   35   37   38   70                                             
CONECT   37   36   71   72   73                                             
CONECT   38   36   74   75   76                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

RDKit          3D

76 77  0  0  0  0  0  0  0  0999 V2000
   -6.4008   -3.8468   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.7628   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035   -2.4294    1.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3269   -3.6580    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -1.3270    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264   -0.2077    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -1.4876    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -0.5443    0.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5818   -1.0977    1.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8844   -2.4761    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.2852    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    0.2634    2.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.0005    3.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.2082    1.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7357    0.4505    1.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.8059    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    1.7961    1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.0831    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -1.0126   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -1.6672   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -1.2223   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -0.1298    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    0.3386    0.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1120   -0.1767    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285   -1.1589   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894    0.5091    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    1.5985    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.7693    0.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2291    3.1782    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    0.9372   -0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.5067   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    0.7226   -2.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.2108   -1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4649    0.6289   -1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    1.9431   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    2.6669   -1.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3190    2.9094   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    3.9708   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777   -3.3974   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145   -4.6901   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5195   -4.1536    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -3.0731   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679   -1.8505   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -2.1037    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245   -4.1762    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -3.4442    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -4.3596    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    0.3609    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -1.2509    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -3.1031    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -3.0086    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -2.3670    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    2.0477    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.3725    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.3767   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -2.5366   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816   -1.7806   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812    1.1956    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.3010    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456    2.0701    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    1.8954    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805    3.6516   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    3.0484   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    3.7158    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -1.1892   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    0.1274   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    0.8742   -2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.7030   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    2.5478   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    2.0501   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    3.7450   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    3.2959   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    2.0077   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    4.2866   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    4.7644   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    3.9599   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
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 14 28  1  0
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 34 35  1  0
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 33  8  1  0
 26 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  4 47  1  0
  8 48  1  1
  9 49  1  6
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 38 75  1  0
 38 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(2R,3S,6S,7R,8R)-2,6-Dimethyl-7-[(2-methylbutanoyl)oxy]-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₂₇H₃₈N₂O₉

Average Mass

534.6060 Da

Monoisotopic Mass

534.25773 Da

IUPAC Name

(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate

Traditional Name

(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC(=O)[C@@H]1CCC(C)C

InChI Identifier

InChI=1S/C27H38N2O9/c1-7-15(4)25(33)38-23-17(6)37-27(35)21(16(5)36-26(34)19(23)12-11-14(2)3)29-24(32)18-9-8-10-20(22(18)31)28-13-30/h8-10,13-17,19,21,23,31H,7,11-12H2,1-6H3,(H,28,30)(H,29,32)/t15?,16-,17+,19-,21+,23+/m1/s1

InChI Key

QPFFQZIETBZFRR-QSFRASQOSA-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.	NPAtlas	9360616
Streptomyces wadayamensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.24	ALOGPS
logP	4.6	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	137.25 m³·mol⁻¹	ChemAxon
Polarizability	56.68 Å³	ChemAxon
Number of Rings	2	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

NPA017251

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8160202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9984612

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Barrow CJ, Oleynek JJ, Marinelli V, Sun HH, Kaplita P, Sedlock DM, Gillum AM, Chadwick CC, Cooper R: Antimycins, inhibitors of ATP-citrate lyase, from a Streptomyces sp. J Antibiot (Tokyo). 1997 Sep;50(9):729-33. doi: 10.7164/antibiotics.50.729. [PubMed:9360616 ]

Showing NP-Card for Antimycin A8a (NP0023543)

MOL for NP0023543 (Antimycin A8a)

3D MOL for NP0023543 (Antimycin A8a)

3D SDF for NP0023543 (Antimycin A8a)

3D-SDF for NP0023543 (Antimycin A8a)

PDB for NP0023543 (Antimycin A8a)

3D PDB for NP0023543 (Antimycin A8a)

SMILES for NP0023543 (Antimycin A8a)

INCHI for NP0023543 (Antimycin A8a)

Structure for NP0023543 (Antimycin A8a)

3D Structure for NP0023543 (Antimycin A8a)