NP-MRD: Showing NP-Card for Azolemycin C (NP0016854)

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Record Information

Version

2.0

Created at

2021-01-06 01:43:47 UTC

Updated at

2021-07-15 17:23:52 UTC

NP-MRD ID

NP0016854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Azolemycin C

Provided By

NPAtlas

Description

Azolemycin C is found in Streptomyces sp. FXJ1.264. Azolemycin C was first documented in 2016 (PMID: 28791101). Based on a literature review very few articles have been published on Azolemycin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107233D          

 89 92  0  0  0  0            999 V2000
   12.2806   -2.5272    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -1.1742    1.7809 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2155   -0.3198    0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    0.0365    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    0.6210    2.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011   -0.2215    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.3021    0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -7.1185    1.1403    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0332   -2.5626    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0523   -1.1430    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3004   -1.3237    3.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5665    1.6721    2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841   -0.8675    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950   -0.8667    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6627    0.4767    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8583   -0.4744    4.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915    0.9895    4.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0103    2.8445   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4779    3.4083   -3.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429    2.6923   -3.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2159    1.5891   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9769    4.2685   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0575    2.8814   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0612    3.0145   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -1.0132   -3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -2.4653   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -2.3885   -4.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -1.1185   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -2.3615   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662   -2.5313   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7346    2.3344   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3085    3.4159   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6067    3.2181    0.9271 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
 19 20  2  0
 20 21  1  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  2  0
 28 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 23 34  1  0
 34 35  1  0
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 18 38  1  0
 38 39  1  0
 39 40  1  0
 15 41  2  0
 11 42  1  0
 42 43  1  0
 43 44  1  0
  5 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 43  9  2  0
 41 12  1  0
 39 16  2  0
 37 19  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  1
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  1
  6 59  1  0
 13 60  1  0
 20 61  1  0
 23 62  1  6
 24 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  6
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 36 80  1  0
 40 81  1  0
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 40 83  1  0
 44 84  1  0
 44 85  1  0
 44 86  1  0
 48 87  1  0
 48 88  1  0
 48 89  1  0
M  END


  Mrv1652307042107233D          

 89 92  0  0  0  0            999 V2000
   12.2806   -2.5272    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -1.1742    1.7809 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2628   -1.3066    1.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4296   -1.7478   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -0.0330    1.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2155   -0.3198    0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    0.0365    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    0.6210    2.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011   -0.2215    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.3021    0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.1164   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.2248    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    1.0697    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    1.1254    0.7304 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2355   -0.3227   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    0.0531   -1.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -0.5305   -2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5284   -0.9466   -3.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679   -0.5540   -3.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0605    0.9204   -1.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9742    0.8134   -0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9465   -0.3303    2.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0450   -0.7262    2.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1058   -1.4808    2.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7145    0.6002    2.8416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4953   -0.1922    2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9762    0.5692    4.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9344    2.4038   -1.8990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8743    2.5599   -3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1013    3.1824   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733    0.3743   -1.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -1.2412   -2.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -1.1552   -2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   -1.8401   -3.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -0.2411   -0.7524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736   -0.8719   -0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728   -0.9744   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104   -1.7642   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575    1.0808    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6386    1.5748   -0.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3418    1.6140    0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0254    2.6665    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8168   -2.6598    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5109   -3.3035    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3850   -0.8953    2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2294   -0.4233    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065   -2.1389    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1982   -0.8951   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7050   -2.5563   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2510   -0.7887   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0103    2.8445   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4779    3.4083   -3.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2159    1.5891   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9769    4.2685   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0612    3.0145   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -1.0132   -3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -2.4653   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -2.3885   -4.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -1.1185   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8662   -2.5313   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7346    2.3344   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3085    3.4159   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6067    3.2181    0.9271 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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 22 37  2  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 41  2  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43  9  2  0  0  0  0
 41 12  1  0  0  0  0
 39 16  2  0  0  0  0
 37 19  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  1  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  1  0  0  0
  6 59  1  0  0  0  0
 13 60  1  0  0  0  0
 20 61  1  0  0  0  0
 23 62  1  6  0  0  0
 24 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  6  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
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 35 76  1  0  0  0  0
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 36 78  1  0  0  0  0
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 40 81  1  0  0  0  0
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 44 84  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 48 87  1  0  0  0  0
 48 88  1  0  0  0  0
 48 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C1=C(OC(=N1)C1=C([H])SC(=N1)C1=C(OC(=N1)C1=C([H])OC(=N1)[C@@]([H])(N([H])C(=O)C(=N/OC([H])([H])[H])\C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N7O8S/c1-11-16(6)23(32(42)43-9)36-27(41)24-17(7)46-29(37-24)20-13-48-31(34-20)25-18(8)47-28(38-25)19-12-45-30(33-19)22(15(4)5)35-26(40)21(14(2)3)39-44-10/h12-16,22-23H,11H2,1-10H3,(H,35,40)(H,36,41)/b39-21-/t16-,22-,23-/m0/s1

> <INCHI_KEY>
RLEKJHOJOZAHJF-VHWYSAPLSA-N

> <FORMULA>
C32H41N7O8S

> <MOLECULAR_WEIGHT>
683.78

> <EXACT_MASS>
683.273732482

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
75.98244743676511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3S)-2-({2-[2-(2-{2-[(1S)-1-[(2Z)-2-(methoxyimino)-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>
4.75

> <JCHEM_LOGP>
5.4677925563333325

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20231039766718

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56295065993931

> <JCHEM_PKA_STRONGEST_BASIC>
-0.28198547468260615

> <JCHEM_POLAR_SURFACE_AREA>
197.06999999999996

> <JCHEM_REFRACTIVITY>
204.01520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S)-2-({2-[2-(2-{2-[(1S)-1-[(2Z)-2-(methoxyimino)-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

 89 92  0  0  0  0  0  0  0  0999 V2000
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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      12.281  -2.527   1.770  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.574  -1.174   1.781  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.263  -1.307   1.080  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.430  -1.748  -0.367  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.472  -0.033   1.086  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.216  -0.320   0.371  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.966   0.037   0.913  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.995   0.621   2.047  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.701  -0.222   0.260  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.512   0.302   0.715  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.525  -0.116  -0.072  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.071   0.225   0.070  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.616   1.070   1.064  0.00  0.00           C+0
HETATM   14  S   UNK     0      -0.054   1.125   0.730  0.00  0.00           S+0
HETATM   15  C   UNK     0      -0.080   0.088  -0.633  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.236  -0.323  -1.452  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.508   0.053  -1.273  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.294  -0.531  -2.227  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.733  -0.359  -2.358  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.528  -0.947  -3.312  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.768  -0.554  -3.107  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.853   0.257  -2.079  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.060   0.920  -1.520  0.00  0.00           C+0
HETATM   24  N   UNK     0      -7.974   0.813  -0.067  0.00  0.00           N+0
HETATM   25  C   UNK     0      -9.030   0.277   0.704  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.098  -0.128   0.132  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.945   0.167   2.146  0.00  0.00           C+0
HETATM   28  N   UNK     0      -9.947  -0.330   2.838  0.00  0.00           N+0
HETATM   29  O   UNK     0     -11.045  -0.726   2.127  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.106  -1.481   2.628  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.715   0.600   2.842  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.495  -0.192   2.477  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.976   0.569   4.335  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.934   2.404  -1.899  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.874   2.560  -3.401  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.101   3.182  -1.296  0.00  0.00           C+0
HETATM   37  N   UNK     0      -5.573   0.374  -1.614  0.00  0.00           N+0
HETATM   38  O   UNK     0      -2.478  -1.241  -2.955  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.231  -1.155  -2.538  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.029  -1.840  -3.138  0.00  0.00           C+0
HETATM   41  N   UNK     0       1.189  -0.241  -0.752  0.00  0.00           N+0
HETATM   42  O   UNK     0       4.074  -0.872  -0.981  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.373  -0.974  -0.837  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.310  -1.764  -1.707  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.158   1.081   0.372  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.639   1.575  -0.673  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.342   1.614   0.789  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.025   2.667   0.148  0.00  0.00           C+0
HETATM   49  H   UNK     0      12.817  -2.660   2.717  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.511  -3.304   1.685  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.998  -2.559   0.909  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.385  -0.895   2.842  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.229  -0.423   1.336  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.707  -2.139   1.592  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.198  -0.895  -1.040  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.477  -2.046  -0.606  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.705  -2.556  -0.619  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.236   0.313   2.111  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.251  -0.789  -0.552  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.222   1.557   1.848  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.255  -1.620  -4.117  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.948   0.472  -1.945  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.119   1.140   0.430  0.00  0.00           H+0
HETATM   64  H   UNK     0     -12.033  -2.563   2.393  0.00  0.00           H+0
HETATM   65  H   UNK     0     -13.052  -1.143   2.115  0.00  0.00           H+0
HETATM   66  H   UNK     0     -12.300  -1.324   3.709  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.566   1.672   2.563  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.184  -0.868   3.312  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.695  -0.867   1.625  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.663   0.477   2.186  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.270   1.239   4.827  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.858  -0.474   4.671  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.992   0.990   4.500  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.010   2.845  -1.478  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.478   3.408  -3.762  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.843   2.692  -3.789  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.216   1.589  -3.843  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.977   4.269  -1.450  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.057   2.881  -1.753  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.061   3.014  -0.208  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.627  -1.013  -3.509  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.495  -2.465  -2.407  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.374  -2.389  -4.035  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.876  -1.119  -2.397  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.637  -2.361  -2.413  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.866  -2.531  -1.174  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.735   2.334  -0.610  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.309   3.416  -0.283  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.607   3.218   0.927  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52   53                                             
CONECT    3    2    4    5   54                                             
CONECT    4    3   55   56   57                                             
CONECT    5    3    6   45   58                                             
CONECT    6    5    7   59                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14   60                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   41                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   38                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24   34   62                                             
CONECT   24   23   25   63                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   64   65   66                                             
CONECT   31   27   32   33   67                                             
CONECT   32   31   68   69   70                                             
CONECT   33   31   71   72   73                                             
CONECT   34   23   35   36   74                                             
CONECT   35   34   75   76   77                                             
CONECT   36   34   78   79   80                                             
CONECT   37   22   19                                                       
CONECT   38   18   39                                                       
CONECT   39   38   40   16                                                  
CONECT   40   39   81   82   83                                             
CONECT   41   15   12                                                       
CONECT   42   11   43                                                       
CONECT   43   42   44    9                                                  
CONECT   44   43   84   85   86                                             
CONECT   45    5   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   87   88   89                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60   13                                                            
CONECT   61   20                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
CONECT   87   48                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁N₇O₈S

Average Mass

683.7800 Da

Monoisotopic Mass

683.27373 Da

IUPAC Name

methyl (2S,3S)-2-({2-[2-(2-{2-[(1S)-1-[(2Z)-2-(methoxyimino)-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/OC)\C(C)C)C(C)C)C(=O)OC

InChI Identifier

InChI=1S/C32H41N7O8S/c1-11-16(6)23(32(42)43-9)36-27(41)24-17(7)46-29(37-24)20-13-48-31(34-20)25-18(8)47-28(38-25)19-12-45-30(33-19)22(15(4)5)35-26(40)21(14(2)3)39-44-10/h12-16,22-23H,11H2,1-10H3,(H,35,40)(H,36,41)/b39-21-/t16-,22-,23-/m0/s1

InChI Key

RLEKJHOJOZAHJF-VHWYSAPLSA-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

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	4.75	ALOGPS
logP	5.47	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	197.07 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	204.02 m³·mol⁻¹	ChemAxon
Polarizability	75.98 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

NPA014192

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58828727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132565390

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 C (NP0016854)

MOL for NP0016854 (Azolemycin C)

3D MOL for NP0016854 (Azolemycin C)

3D SDF for NP0016854 (Azolemycin C)

3D-SDF for NP0016854 (Azolemycin C)

PDB for NP0016854 (Azolemycin C)

3D PDB for NP0016854 (Azolemycin C)

SMILES for NP0016854 (Azolemycin C)

INCHI for NP0016854 (Azolemycin C)

Structure for NP0016854 (Azolemycin C)

3D Structure for NP0016854 (Azolemycin C)