NP-MRD: Showing NP-Card for Azolemycin B (NP0016853)

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Record Information

Version

2.0

Created at

2021-01-06 01:43:45 UTC

Updated at

2021-07-15 17:23:52 UTC

NP-MRD ID

NP0016853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Azolemycin B

Provided By

NPAtlas

Description

Azolemycin A belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Azolemycin B is found in Streptomyces sp. FXJ1.264. Azolemycin B was first documented in 2016 (PMID: 28791101). Based on a literature review very few articles have been published on Azolemycin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107233D          

 86 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    8.4465    1.4952    4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816    2.6855    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    3.0079    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    0.6117    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2424   -0.4008    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9947   -0.3496   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -3.1294   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1325   -2.1306   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778   -2.3854   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5169   -2.3656   -3.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -0.6427   -4.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663   -1.4406   -4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    0.0367    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    0.8709   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    1.4093   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2012   -2.1682   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454   -2.7927   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5524   -3.7833   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5469    5.3507   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8922    4.8531    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0368    5.5716    1.5989 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 25 26  2  0
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 41 42  1  0
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 44 45  2  0
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 46 47  1  0
 42  9  2  0
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  3 53  1  1
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  5 57  1  6
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 39 80  1  0
 43 81  1  0
 43 82  1  0
 43 83  1  0
 47 84  1  0
 47 85  1  0
 47 86  1  0
M  END


  Mrv1652307042107233D          

 86 89  0  0  0  0            999 V2000
   -8.9294   -1.0309    3.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0829   -0.5250    2.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3703    0.8327    2.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9953    1.8041    3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5343    1.1891    0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9090    0.1156   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064   -0.0197    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435    0.8385    0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -1.0557   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -1.0718   -0.8476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -2.1825   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -2.5968   -1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -3.7838   -2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4537   -2.2861   -1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -1.6098   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -2.0582   -2.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -1.1590   -1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -1.2497   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7119    2.4185    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959    3.6771    1.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066    4.2853    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    1.5878    2.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1280    2.3157    3.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    0.5963    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0873   -0.9668   -2.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0573   -1.3921   -3.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0087    0.4910   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -1.8705   -1.6186 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2358   -2.1924   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6327   -2.7176   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4465    1.4952    4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816    2.6855    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    3.0079    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    0.6117    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064    0.9144    3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424   -0.4008    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9947   -0.3496   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -3.1294   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1325   -2.1306   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778   -2.3854   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5169   -2.3656   -3.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -0.6427   -4.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663   -1.4406   -4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    0.0367    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    0.8709   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    1.4093   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2012   -2.1682   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454   -2.7927   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5524   -3.7833   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5469    5.3507   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8922    4.8531    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0368    5.5716    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 42  9  2  0  0  0  0
 40 12  1  0  0  0  0
 38 16  2  0  0  0  0
 36 19  1  0  0  0  0
  1 48  1  0  0  0  0
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  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  6  0  0  0
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 13 59  1  0  0  0  0
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 47 85  1  0  0  0  0
 47 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\N=C(\C(=O)N([H])[C@]([H])(C1=NC(=C([H])O1)C1=NC(C2=NC(=C([H])S2)C2=NC(C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(O2)C([H])([H])[H])=C(O1)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N7O8S/c1-10-15(6)22(31(41)43-9)35-26(40)23-16(7)45-28(36-23)19-12-47-30(33-19)24-17(8)46-27(37-24)18-11-44-29(32-18)21(14(4)5)34-25(39)20(38-42)13(2)3/h11-15,21-22,42H,10H2,1-9H3,(H,34,39)(H,35,40)/b38-20+/t15-,21-,22-/m0/s1

> <INCHI_KEY>
OGPVNMCZOXNJEF-JIXNLBNFSA-N

> <FORMULA>
C31H39N7O8S

> <MOLECULAR_WEIGHT>
669.75

> <EXACT_MASS>
669.258082418

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.05173001364307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3S)-2-({2-[2-(2-{2-[(1S)-1-[(2E)-2-(N-hydroxyimino)-3-methylbutanamido]-2-methylpropyl]-1,3-oxazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5-methyl-1,3-oxazol-4-yl}formamido)-3-methylpentanoate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.089831833666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.191961362987094

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.222674178749684

> <JCHEM_PKA_STRONGEST_BASIC>
-0.597814535547018

> <JCHEM_POLAR_SURFACE_AREA>
208.06999999999996

> <JCHEM_REFRACTIVITY>
199.5329000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S)-2-({2-[2-(2-{2-[(1S)-1-[(2E)-2-(N-hydroxyimino)-3-methylbutanamido]-2-methylpropyl]-1,3-oxazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5-methyl-1,3-oxazol-4-yl}formamido)-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
   -8.9294   -1.0309    3.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9953    1.8041    3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9090    0.1156   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064   -0.0197    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435    0.8385    0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -1.0557   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -1.0718   -0.8476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -2.1825   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -2.5968   -1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -3.7838   -2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -3.7762   -2.7300 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -2.2861   -1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3758   -2.0409   -2.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8928   -0.1506   -1.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0873   -0.9668   -2.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2234   -2.2138   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573   -1.3921   -3.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -0.3885   -1.7157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -0.1668   -1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.3784   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    0.4910   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -1.8705   -1.6186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710   -2.8287   -1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358   -2.1924   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6327   -2.7176   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0212    2.5090    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776    2.6190   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371    3.6596    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9770    4.9564    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9035   -1.2660    4.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803   -1.9471    3.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4151   -0.2773    4.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1556   -0.4242    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6031   -1.2479    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3114    0.6071    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6449    2.5497    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6286    1.2772    3.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2254    2.3516    3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6455    1.1195    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270   -0.5235   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -4.5306   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761   -3.2377   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390    0.7035   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342   -0.1643    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    4.9967    2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067    1.0212    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    1.4952    4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816    2.6855    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    3.0079    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    0.6117    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064    0.9144    3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424   -0.4008    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9947   -0.3496   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -3.1294   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1325   -2.1306   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778   -2.3854   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5169   -2.3656   -3.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -0.6427   -4.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663   -1.4406   -4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    0.0367    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    0.8709   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    1.4093   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2012   -2.1682   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454   -2.7927   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5524   -3.7833   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5469    5.3507   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8922    4.8531    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0368    5.5716    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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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      -8.929  -1.031   3.785  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.083  -0.525   2.380  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.370   0.833   2.212  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.995   1.804   3.163  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.534   1.189   0.758  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.909   0.116  -0.010  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.506  -0.020   0.020  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.843   0.839   0.723  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.785  -1.056  -0.684  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.439  -1.072  -0.848  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.071  -2.183  -1.507  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.694  -2.597  -1.896  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.479  -3.784  -2.553  0.00  0.00           C+0
HETATM   14  S   UNK     0      -0.780  -3.776  -2.730  0.00  0.00           S+0
HETATM   15  C   UNK     0      -0.454  -2.286  -1.970  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.848  -1.610  -1.770  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.055  -2.058  -2.133  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.005  -1.159  -1.804  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.441  -1.250  -2.019  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.086  -2.327  -2.615  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.376  -2.041  -2.626  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.606  -0.874  -2.088  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.893  -0.151  -1.888  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.923   0.444  -0.561  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.688   1.813  -0.373  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.451   2.534  -1.371  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.712   2.418   0.944  0.00  0.00           C+0
HETATM   28  N   UNK     0       7.496   3.677   1.057  0.00  0.00           N+0
HETATM   29  O   UNK     0       7.507   4.285   2.264  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.958   1.588   2.110  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.128   2.316   3.421  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.816   0.596   2.287  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.087  -0.967  -2.216  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.223  -2.214  -1.408  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.057  -1.392  -3.685  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.420  -0.389  -1.716  0.00  0.00           N+0
HETATM   37  O   UNK     0       2.375  -0.167  -1.242  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.078  -0.378  -1.192  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.009   0.491  -0.639  0.00  0.00           C+0
HETATM   40  N   UNK     0      -1.657  -1.871  -1.619  0.00  0.00           N+0
HETATM   41  O   UNK     0      -5.171  -2.829  -1.741  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.236  -2.192  -1.264  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.633  -2.718  -1.395  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.021   2.509   0.381  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.178   2.619  -0.538  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.437   3.660   1.010  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.977   4.956   0.689  0.00  0.00           C+0
HETATM   48  H   UNK     0      -9.903  -1.266   4.226  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.280  -1.947   3.778  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.415  -0.277   4.433  0.00  0.00           H+0
HETATM   51  H   UNK     0     -10.156  -0.424   2.154  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.603  -1.248   1.666  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.311   0.607   2.477  0.00  0.00           H+0
HETATM   54  H   UNK     0      -9.645   2.550   2.655  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.629   1.277   3.916  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.225   2.352   3.746  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.646   1.119   0.564  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.527  -0.524  -0.576  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.230  -4.531  -2.872  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.676  -3.238  -3.009  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.839   0.704  -2.624  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.134  -0.164   0.247  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.827   4.997   2.503  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.907   1.021   1.931  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.447   1.495   4.148  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.182   2.686   3.861  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.968   3.008   3.426  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.218   0.612   1.358  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.206   0.914   3.165  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.242  -0.401   2.426  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.995  -0.350  -2.099  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.399  -3.129  -2.045  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.133  -2.131  -0.778  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.378  -2.385  -0.707  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.517  -2.366  -3.799  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.463  -0.643  -4.254  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.066  -1.441  -4.104  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.542   0.037   0.190  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.667   0.871  -1.448  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.502   1.409  -0.221  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.201  -2.168  -2.169  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.145  -2.793  -0.418  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.552  -3.783  -1.762  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.547   5.351  -0.161  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.892   4.853   0.400  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.037   5.572   1.599  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4    5   53                                             
CONECT    4    3   54   55   56                                             
CONECT    5    3    6   44   57                                             
CONECT    6    5    7   58                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   42                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   14   59                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   20   36                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24   33   61                                             
CONECT   24   23   25   62                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   63                                                       
CONECT   30   27   31   32   64                                             
CONECT   31   30   65   66   67                                             
CONECT   32   30   68   69   70                                             
CONECT   33   23   34   35   71                                             
CONECT   34   33   72   73   74                                             
CONECT   35   33   75   76   77                                             
CONECT   36   22   19                                                       
CONECT   37   18   38                                                       
CONECT   38   37   39   16                                                  
CONECT   39   38   78   79   80                                             
CONECT   40   15   12                                                       
CONECT   41   11   42                                                       
CONECT   42   41   43    9                                                  
CONECT   43   42   81   82   83                                             
CONECT   44    5   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   84   85   86                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59   13                                                            
CONECT   60   20                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   43                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
CONECT   84   47                                                            
CONECT   85   47                                                            
CONECT   86   47                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
   -8.9294   -1.0309    3.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0829   -0.5250    2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3703    0.8327    2.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9953    1.8041    3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5343    1.1891    0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0711   -2.1825   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4788   -3.7838   -2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₉N₇O₈S

Average Mass

669.7500 Da

Monoisotopic Mass

669.25808 Da

IUPAC Name

methyl (2S,3S)-2-({2-[2-(2-{2-[(1S)-1-[(2E)-2-(N-hydroxyimino)-3-methylbutanamido]-2-methylpropyl]-1,3-oxazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5-methyl-1,3-oxazol-4-yl}formamido)-3-methylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)C1=C(C)OC(=N1)C1=CSC(=N1)C1=C(C)OC(=N1)C1=COC(=N1)[C@@H](NC(=O)C(=N\O)\C(C)C)C(C)C)C(=O)OC

InChI Identifier

InChI=1S/C31H39N7O8S/c1-10-15(6)22(31(41)43-9)35-26(40)23-16(7)45-28(36-23)19-12-47-30(33-19)24-17(8)46-27(37-24)18-11-44-29(32-18)21(14(4)5)34-25(39)20(38-42)13(2)3/h11-15,21-22,42H,10H2,1-9H3,(H,34,39)(H,35,40)/b38-20+/t15-,21-,22-/m0/s1

InChI Key

OGPVNMCZOXNJEF-JIXNLBNFSA-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. FXJ1.264	NPAtlas	28791101

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
2,4,5-trisubstituted 1,3-oxazole
Fatty acid ester
2,4-disubstituted 1,3-thiazole
2,4-disubstituted 1,3-oxazole
Fatty acyl
Heteroaromatic compound
Methyl ester
Thiazole
Ketoxime
Oxazole
Azole
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxime
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.42	ALOGPS
logP	5.09	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.22	ChemAxon
pKa (Strongest Basic)	-0.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	208.07 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	199.53 m³·mol⁻¹	ChemAxon
Polarizability	73.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002151

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

44210696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132565391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu N, Song L, Liu M, Shang F, Anderson Z, Fox DJ, Challis GL, Huang Y: Unique post-translational oxime formation in the biosynthesis of the azolemycin complex of novel ribosomal peptides from Streptomyces sp. FXJ1.264. Chem Sci. 2016 Jan 1;7(1):482-488. doi: 10.1039/c5sc03021h. Epub 2015 Oct 6. [PubMed:28791101 ]

Showing NP-Card for Azolemycin B (NP0016853)

MOL for NP0016853 (Azolemycin B)

3D MOL for NP0016853 (Azolemycin B)

3D SDF for NP0016853 (Azolemycin B)

3D-SDF for NP0016853 (Azolemycin B)

PDB for NP0016853 (Azolemycin B)

3D PDB for NP0016853 (Azolemycin B)

SMILES for NP0016853 (Azolemycin B)

INCHI for NP0016853 (Azolemycin B)

Structure for NP0016853 (Azolemycin B)

3D Structure for NP0016853 (Azolemycin B)