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Showing NP-Card for Quinomycin C (NP0003806)

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Record Information
Version2.0
Created at2020-12-09 00:57:14 UTC
Updated at2021-07-15 16:47:26 UTC
NP-MRD IDNP0003806
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuinomycin C
Provided ByNPAtlasNPAtlas Logo
DescriptionEchinomycin, also known as quinomycin a, belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Quinomycin C is found in bacterium, Streptomyces echinatus, Streptomyces No. 732 and Streptomyces triostinicus. It was first documented in 1975 (PMID: 1150534). Based on a literature review a significant number of articles have been published on Echinomycin (PMID: 34595395) (PMID: 34580712) (PMID: 34579634) (PMID: 34512862).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003806 (Quinomycin C)


  Mrv1652307012117483D          

141146  0  0  0  0            999 V2000
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 46116  1  0  0  0  0
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 48118  1  1  0  0  0
 49119  1  0  0  0  0
 49120  1  0  0  0  0
 49121  1  0  0  0  0
 50122  1  0  0  0  0
 50123  1  0  0  0  0
 50124  1  0  0  0  0
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 60129  1  0  0  0  0
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 73136  1  0  0  0  0
 73137  1  0  0  0  0
 73138  1  0  0  0  0
 77139  1  0  0  0  0
 77140  1  0  0  0  0
 77141  1  0  0  0  0
M  END
Download

3D MOL for NP0003806 (Quinomycin C)

     RDKit          3D

141146  0  0  0  0  0  0  0  0999 V2000
   -1.2564   -1.6063   -4.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.6616   -2.6049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -0.8449   -1.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2405    0.1691    0.1885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.8755   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    2.8346    0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7286    2.4438    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    1.4312    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    2.9421   -0.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    2.0008   -2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    4.1788   -1.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2079    5.3231   -0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7519    5.1996    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    6.0416   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    3.8140   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    4.6943   -2.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    2.7150   -1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    2.0274    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    0.6151   -0.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5855    0.6540   -0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    0.0519    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888   -0.5410    1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8389    0.0900    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5123    0.6785   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    0.6742   -0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6106    0.1150    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9898    0.1055    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7494   -0.4646    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0807   -1.0626    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   -1.0639    2.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9409   -0.4813    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6071   -0.4782    1.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -0.0794   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.5197   -2.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -1.3069   -1.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.6976   -0.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1882   -2.6901    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -2.4178   -1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -2.6097   -2.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -2.9319   -1.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -4.2752   -1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -2.2625   -0.6986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7669   -2.9905   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -2.6833   -1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -3.9608    0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -5.1485   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -3.9913    1.4797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4600   -4.8310    2.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4706   -6.2855    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -4.3602    2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -2.6558    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -2.5044    3.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -1.6602    1.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -1.5843    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -0.1085    1.0391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5105   -0.1480    0.7548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832    0.4937   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    1.1468   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012    0.4627   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4129   -0.2226    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7306   -0.2596   -0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1972    0.3930   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5250    0.4073   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9424    1.0944   -2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0575    1.7797   -3.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7363    1.7690   -3.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3112    1.0839   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9908    1.0980   -1.7218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    0.3602    2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519    0.1973    3.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    0.9326    3.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    2.2114    2.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8325    3.1669    1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    2.0113    2.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    1.0352    3.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    2.6269    1.9135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    3.1547    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.2912   -3.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.8711   -4.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.0979   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.4606   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.0750   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.9772   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    3.8304    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.3017   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.0023   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    2.0015   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    4.5348   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    6.1035   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9369    7.1251   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    1.9959    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562    2.5761    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.0390    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    1.1386   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    1.1488   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5193    0.5783   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8362   -0.4742    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6140   -1.5423    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0760   -3.2868    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
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 77141  1  0
M  END
Download

3D SDF for NP0003806 (Quinomycin C)


  Mrv1652307012117483D          

141146  0  0  0  0            999 V2000
   -1.2564   -1.6063   -4.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.6616   -2.6049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -0.8449   -1.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2405    0.1691    0.1885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.8755   -0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6412    2.8346    0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35-,36+,37-,38+,39+,40-,51+/m1/s1

> <INCHI_KEY>
AUJXLBOHYWTPFV-UHFFFAOYSA-N

> <FORMULA>
C51H64N12O12S2

> <MOLECULAR_WEIGHT>
1101.27

> <EXACT_MASS>
1100.420807897

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
114.2696028429406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,4R,7S,11S,14S,17R,20R,24S,27S)-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
0.9093006453333345

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.263855285771601

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.66219669874199

> <JCHEM_PKA_STRONGEST_BASIC>
0.5768288931238478

> <JCHEM_POLAR_SURFACE_AREA>
301.79999999999995

> <JCHEM_REFRACTIVITY>
278.46580000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,4R,7S,11S,14S,17R,20R,24S,27S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003806 (Quinomycin C)

     RDKit          3D

141146  0  0  0  0  0  0  0  0999 V2000
   -1.2564   -1.6063   -4.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.6616   -2.6049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -0.8449   -1.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2405    0.1691    0.1885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.8755   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    2.8346    0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7286    2.4438    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    1.4312    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    2.9421   -0.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    2.0008   -2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    4.1788   -1.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2079    5.3231   -0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7519    5.1996    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    6.0416   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    3.8140   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    4.6943   -2.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    2.7150   -1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    2.0274    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    0.6151   -0.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5855    0.6540   -0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    0.0519    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888   -0.5410    1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8389    0.0900    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5123    0.6785   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    0.6742   -0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6106    0.1150    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9898    0.1055    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7494   -0.4646    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0807   -1.0626    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   -1.0639    2.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9409   -0.4813    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6071   -0.4782    1.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -0.0794   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.5197   -2.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -1.3069   -1.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.6976   -0.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1882   -2.6901    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -2.4178   -1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -2.6097   -2.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -2.9319   -1.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -4.2752   -1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -2.2625   -0.6986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7669   -2.9905   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -2.6833   -1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -3.9608    0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -5.1485   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -3.9913    1.4797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4600   -4.8310    2.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4706   -6.2855    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -4.3602    2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -2.6558    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -2.5044    3.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -1.6602    1.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -1.5843    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -0.1085    1.0391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5105   -0.1480    0.7548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832    0.4937   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    1.1468   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012    0.4627   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4129   -0.2226    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7306   -0.2596   -0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1972    0.3930   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5250    0.4073   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9424    1.0944   -2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0575    1.7797   -3.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7363    1.7690   -3.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3112    1.0839   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9908    1.0980   -1.7218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    0.3602    2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519    0.1973    3.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    0.9326    3.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    2.2114    2.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8325    3.1669    1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    2.0113    2.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    1.0352    3.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    2.6269    1.9135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    3.1547    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.2912   -3.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.8711   -4.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.0979   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.4606   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.0750   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.9772   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    3.8304    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.3017   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.0023   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    2.0015   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    4.5348   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    6.1035   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    5.4816    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    5.9767    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    4.2502    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    5.7419    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    5.6668   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    7.1251   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    1.9959    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562    2.5761    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.0390    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    1.1386   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    1.1488   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5193    0.5783   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8362   -0.4742    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6140   -1.5423    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2072   -1.5320    3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -2.0758   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -0.8718   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -2.2973    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337   -2.6493    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -3.7064   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -4.1711   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -4.5580   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -5.0309   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -2.1638    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -4.7105   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -5.7851   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -5.6614   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -4.5022    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -4.8902    3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -6.8411    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -6.4804    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -6.7469    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -4.3926    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -5.0190    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -3.2868    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -1.8883   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785   -2.1761    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    0.4576    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003   -0.6801    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0686   -0.7598    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9925    1.1114   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5069    3.9076    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    2.6469    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    3.7553    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    2.5723    3.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    4.2256    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    3.0524    2.1764 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
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 12 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  2  0
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 62 63  1  0
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 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 55 69  1  0
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 72 73  1  0
 72 74  1  0
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 74 76  1  0
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  3 81  1  6
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  6 84  1  1
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 77141  1  0
M  END
Download

PDB for NP0003806 (Quinomycin C)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.256  -1.606  -4.034  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.767  -0.662  -2.605  0.00  0.00           S+0
HETATM    3  C   UNK     0      -0.689  -0.845  -1.194  0.00  0.00           C+0
HETATM    4  S   UNK     0      -1.240   0.169   0.189  0.00  0.00           S+0
HETATM    5  C   UNK     0      -1.563   1.876  -0.274  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.641   2.835   0.480  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.729   2.444   0.014  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.185   1.431   0.671  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.577   2.942  -0.966  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.919   2.001  -2.111  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.243   4.179  -1.190  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.208   5.323  -0.307  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.752   5.200   1.080  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.852   6.042  -0.302  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.705   3.814  -1.497  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.306   4.694  -2.187  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.340   2.715  -1.115  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.606   2.027   0.032  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.127   0.615  -0.119  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.585   0.654  -0.228  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.398   0.052   0.741  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.889  -0.541   1.735  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.839   0.090   0.636  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.512   0.679  -0.404  0.00  0.00           C+0
HETATM   25  N   UNK     0      10.877   0.674  -0.422  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.611   0.115   0.540  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.990   0.106   0.530  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.749  -0.465   1.509  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.081  -1.063   2.565  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.702  -1.064   2.593  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.941  -0.481   1.592  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.607  -0.478   1.612  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.652  -0.079  -1.332  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.900   0.520  -2.432  0.00  0.00           O+0
HETATM   35  N   UNK     0       3.970  -1.307  -1.413  0.00  0.00           N+0
HETATM   36  C   UNK     0       2.755  -1.698  -0.725  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.188  -2.690   0.368  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.858  -2.418  -1.635  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.311  -2.610  -2.827  0.00  0.00           O+0
HETATM   40  N   UNK     0       0.579  -2.932  -1.405  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.253  -4.275  -1.925  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.504  -2.263  -0.699  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.767  -2.990  -0.771  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.507  -2.683  -1.794  0.00  0.00           O+0
HETATM   45  N   UNK     0      -2.322  -3.961   0.065  0.00  0.00           N+0
HETATM   46  C   UNK     0      -2.872  -5.149  -0.648  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.470  -3.991   1.480  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.460  -4.831   2.167  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.471  -6.285   1.743  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.046  -4.360   2.140  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667  -2.656   2.124  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.969  -2.504   3.204  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.468  -1.660   1.692  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.613  -1.584   0.947  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.097  -0.109   1.039  0.00  0.00           C+0
HETATM   56  N   UNK     0      -6.511  -0.148   0.755  0.00  0.00           N+0
HETATM   57  C   UNK     0      -7.083   0.494  -0.362  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.336   1.147  -1.172  0.00  0.00           O+0
HETATM   59  C   UNK     0      -8.501   0.463  -0.662  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.413  -0.223   0.130  0.00  0.00           C+0
HETATM   61  N   UNK     0     -10.731  -0.260  -0.138  0.00  0.00           N+0
HETATM   62  C   UNK     0     -11.197   0.393  -1.218  0.00  0.00           C+0
HETATM   63  C   UNK     0     -12.525   0.407  -1.565  0.00  0.00           C+0
HETATM   64  C   UNK     0     -12.942   1.094  -2.685  0.00  0.00           C+0
HETATM   65  C   UNK     0     -12.057   1.780  -3.483  0.00  0.00           C+0
HETATM   66  C   UNK     0     -10.736   1.769  -3.143  0.00  0.00           C+0
HETATM   67  C   UNK     0     -10.311   1.084  -2.024  0.00  0.00           C+0
HETATM   68  N   UNK     0      -8.991   1.098  -1.722  0.00  0.00           N+0
HETATM   69  C   UNK     0      -4.914   0.360   2.434  0.00  0.00           C+0
HETATM   70  O   UNK     0      -5.952   0.197   3.181  0.00  0.00           O+0
HETATM   71  N   UNK     0      -3.818   0.933   3.046  0.00  0.00           N+0
HETATM   72  C   UNK     0      -3.158   2.211   2.838  0.00  0.00           C+0
HETATM   73  C   UNK     0      -3.833   3.167   1.946  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.701   2.011   2.675  0.00  0.00           C+0
HETATM   75  O   UNK     0      -1.278   1.035   3.429  0.00  0.00           O+0
HETATM   76  N   UNK     0      -0.720   2.627   1.914  0.00  0.00           N+0
HETATM   77  C   UNK     0       0.437   3.155   2.681  0.00  0.00           C+0
HETATM   78  H   UNK     0      -0.423  -2.291  -3.889  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.920  -0.871  -4.818  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.151  -2.098  -4.510  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.307  -0.461  -1.509  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.596   2.075  -0.287  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.206   1.977  -1.348  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.951   3.830   0.191  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.786   2.302  -2.667  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.093   1.002  -1.684  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.066   2.002  -2.842  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.836   4.535  -2.200  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.882   6.104  -0.805  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.945   5.482   1.815  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.550   5.977   1.312  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.237   4.250   1.297  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.372   5.742   0.667  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.250   5.667  -1.153  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.937   7.125  -0.359  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.824   1.996   0.804  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.456   2.576   0.552  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.898   0.039   0.811  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.001   1.139  -1.041  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.990   1.149  -1.216  0.00  0.00           H+0
HETATM  101  H   UNK     0      13.519   0.578  -0.305  0.00  0.00           H+0
HETATM  102  H   UNK     0      14.836  -0.474   1.506  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.614  -1.542   3.389  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.207  -1.532   3.421  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.357  -2.076  -2.050  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.285  -0.872  -0.183  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.131  -2.297   0.820  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.434  -2.649   1.176  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.295  -3.706  -0.021  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.756  -4.171  -2.374  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.933  -4.558  -2.753  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.180  -5.031  -1.140  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.178  -2.164   0.352  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.450  -4.710  -1.504  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.101  -5.785  -1.067  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.638  -5.661  -0.028  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.476  -4.502   1.717  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.715  -4.890   3.287  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.907  -6.841   2.556  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.859  -6.480   0.837  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.460  -6.747   1.735  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.402  -4.393   1.127  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.621  -5.019   2.765  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.076  -3.287   2.451  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.545  -1.888  -0.110  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.479  -2.176   1.371  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.523   0.458   0.289  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.100  -0.680   1.422  0.00  0.00           H+0
HETATM  129  H   UNK     0      -9.069  -0.760   1.010  0.00  0.00           H+0
HETATM  130  H   UNK     0     -13.217  -0.140  -0.922  0.00  0.00           H+0
HETATM  131  H   UNK     0     -13.992   1.111  -2.968  0.00  0.00           H+0
HETATM  132  H   UNK     0     -12.361   2.327  -4.368  0.00  0.00           H+0
HETATM  133  H   UNK     0     -10.001   2.292  -3.738  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.345   0.358   3.832  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.241   2.753   3.869  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.507   3.908   2.435  0.00  0.00           H+0
HETATM  137  H   UNK     0      -4.437   2.647   1.178  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.076   3.755   1.345  0.00  0.00           H+0
HETATM  139  H   UNK     0       0.572   2.572   3.645  0.00  0.00           H+0
HETATM  140  H   UNK     0       0.272   4.226   2.914  0.00  0.00           H+0
HETATM  141  H   UNK     0       1.384   3.052   2.176  0.00  0.00           H+0
CONECT    1    2   78   79   80                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   42   81                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   82   83                                             
CONECT    6    5    7   76   84                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   85   86   87                                             
CONECT   11    9   12   15   88                                             
CONECT   12   11   13   14   89                                             
CONECT   13   12   90   91   92                                             
CONECT   14   12   93   94   95                                             
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   96   97                                             
CONECT   19   18   20   33   98                                             
CONECT   20   19   21   99                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25  100                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28  101                                                  
CONECT   28   27   29  102                                                  
CONECT   29   28   30  103                                                  
CONECT   30   29   31  104                                                  
CONECT   31   30   32   26                                                  
CONECT   32   31   23                                                       
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  105                                                  
CONECT   36   35   37   38  106                                             
CONECT   37   36  107  108  109                                             
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40  110  111  112                                             
CONECT   42   40   43    3  113                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45  114  115  116                                             
CONECT   47   45   48   51  117                                             
CONECT   48   47   49   50  118                                             
CONECT   49   48  119  120  121                                             
CONECT   50   48  122  123  124                                             
CONECT   51   47   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55  125  126                                             
CONECT   55   54   56   69  127                                             
CONECT   56   55   57  128                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   68                                                  
CONECT   60   59   61  129                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64  130                                                  
CONECT   64   63   65  131                                                  
CONECT   65   64   66  132                                                  
CONECT   66   65   67  133                                                  
CONECT   67   66   68   62                                                  
CONECT   68   67   59                                                       
CONECT   69   55   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72  134                                                  
CONECT   72   71   73   74  135                                             
CONECT   73   72  136  137  138                                             
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77    6                                                  
CONECT   77   76  139  140  141                                             
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    3                                                            
CONECT   82    5                                                            
CONECT   83    5                                                            
CONECT   84    6                                                            
CONECT   85   10                                                            
CONECT   86   10                                                            
CONECT   87   10                                                            
CONECT   88   11                                                            
CONECT   89   12                                                            
CONECT   90   13                                                            
CONECT   91   13                                                            
CONECT   92   13                                                            
CONECT   93   14                                                            
CONECT   94   14                                                            
CONECT   95   14                                                            
CONECT   96   18                                                            
CONECT   97   18                                                            
CONECT   98   19                                                            
CONECT   99   20                                                            
CONECT  100   24                                                            
CONECT  101   27                                                            
CONECT  102   28                                                            
CONECT  103   29                                                            
CONECT  104   30                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   37                                                            
CONECT  110   41                                                            
CONECT  111   41                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   50                                                            
CONECT  124   50                                                            
CONECT  125   54                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   60                                                            
CONECT  130   63                                                            
CONECT  131   64                                                            
CONECT  132   65                                                            
CONECT  133   66                                                            
CONECT  134   71                                                            
CONECT  135   72                                                            
CONECT  136   73                                                            
CONECT  137   73                                                            
CONECT  138   73                                                            
CONECT  139   77                                                            
CONECT  140   77                                                            
CONECT  141   77                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  292    0
END
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3D PDB for NP0003806 (Quinomycin C)

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SMILES for NP0003806 (Quinomycin C)
[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0003806 (Quinomycin C)
InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35-,36+,37-,38+,39+,40-,51+/m1/s1
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Synonyms
ValueSource
Quinomycin aHMDB
N-(6,19-Dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl)quinoxaline-2-carboximidateHMDB
N-(6,19-Dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-29-(methylsulphanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl)quinoxaline-2-carboximidateHMDB
N-(6,19-Dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-29-(methylsulphanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl)quinoxaline-2-carboximidic acidHMDB
EchinomycinMeSH
Chemical FormulaC51H64N12O12S2
Average Mass1101.2700 Da
Monoisotopic Mass1100.42081 Da
IUPAC NameN-[(1R,4R,7S,11S,14S,17R,20R,24S,27S)-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
Traditional NameN-[(1R,4R,7S,11S,14S,17R,20R,24S,27S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
CAS Registry NumberNot Available
SMILES
CSC1SCC2N(C)C(=O)C(C)NC(=O)C(COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)C(COC(=O)C(C(C)C)N(C)C2=O)NC(=O)C1=NC2=CC=CC=C2N=C1)NC(=O)C1=NC2=CC=CC=C2N=C1
InChI Identifier
InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)
InChI KeyAUJXLBOHYWTPFV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bacterium; sewage; soilNPAtlas
Streptomyces echinatusLOTUS Database
Streptomyces No. 732Bacteria
Streptomyces triostinicusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.71ALOGPS
logP0.91ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)10.66ChemAxon
pKa (Strongest Basic)0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area301.8 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity278.47 m³·mol⁻¹ChemAxon
Polarizability114.27 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA020398  
HMDB IDHMDB0251691  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00051814  
Chemspider ID3085  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEchinomycin  
METLIN IDNot Available
PubChem Compound3197  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Martin DG, Mizsak SA, Biles C, Stewart JC, Bacynsky L, Meulman PA: Structure of quinomycin antibiotics. J Antibiot (Tokyo). 1975 Apr;28(4):332-6. doi: 10.7164/antibiotics.28.332. [PubMed:1150534  ] 
  2. Long F, Cheung CY, Whitman WB, Cook GM, Ronimus RS: Using genome comparisons of wild-type and resistant mutants of Methanococcus maripaludis to help understand mechanisms of resistance to methane inhibitors. Access Microbiol. 2021 Jul 21;3(7):000244. doi: 10.1099/acmi.0.000244. eCollection 2021. [PubMed:34595395  ] 
  3. Zhu JY, Huang X, Fu Y, Wang Y, Zheng P, Liu Y, Han Z: Pharmacological or genetic inhibition of hypoxia signaling attenuates oncogenic RAS-induced cancer phenotypes. Dis Model Mech. 2021 Sep 28. pii: 272327. doi: 10.1242/dmm.048953. [PubMed:34580712  ] 
  4. Sharma A, Deep A, Marwaha MG, Marwaha RK: Quinoxaline: A chemical moiety with spectrum of interesting biological activities. Mini Rev Med Chem. 2021 Sep 27. pii: MRMC-EPUB-118193. doi: 10.2174/1389557521666210927123831. [PubMed:34579634  ] 
  5. Tang Z, Chen J, Zhang Z, Bi J, Xu R, Lin Q, Wang Z: HIF-1alpha Activation Promotes Luteolysis by Enhancing ROS Levels in the Corpus Luteum of Pseudopregnant Rats. Oxid Med Cell Longev. 2021 Sep 1;2021:1764929. doi: 10.1155/2021/1764929. eCollection 2021. [PubMed:34512862  ]