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Showing NP-Card for Quinomycin G (NP0014919)

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Record Information
Version2.0
Created at2021-01-05 23:57:36 UTC
Updated at2021-07-15 17:18:33 UTC
NP-MRD IDNP0014919
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuinomycin G
Provided ByNPAtlasNPAtlas Logo
Description Quinomycin G is found in Streptomyces sp. LS298. Quinomycin G was first documented in 2015 (PMID: 26593927). Based on a literature review very few articles have been published on (2S)-2-{1-[(3S,6R,10R,13S,16R)-15-hydroxy-16-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-6-[(2S)-2-[(1-hydroxy-2-{[hydroxy(quinoxalin-2-yl)methylidene]amino}prop-2-en-1-ylidene)amino]-N-methylpropanamido]-4,11,13-trimethyl-9-(methylsulfanyl)-2,5,12-trioxo-3-(propan-2-yl)-1-oxa-8-thia-4,11,14-triazacycloheptadec-14-en-10-yl]-N-methylformamido}-3-methylbutanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014919 (Quinomycin G)


  Mrv1652307042107083D          

141145  0  0  0  0            999 V2000
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 75139  1  0  0  0  0
 75140  1  0  0  0  0
 75141  1  0  0  0  0
M  END
Download

3D MOL for NP0014919 (Quinomycin G)

     RDKit          3D

141145  0  0  0  0  0  0  0  0999 V2000
    7.0365   -0.3795   -3.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    0.0733   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470    0.1171   -1.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769   -0.2922   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731   -0.7836   -3.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2079   -0.1386   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700   -0.5204   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5694   -0.3520   -1.7595 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6276    0.1997   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8333    0.3807    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9201    0.9403    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7628    1.3337    1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5576    1.1519    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4613    0.5878    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    0.4069   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022    0.5955   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848    1.0241   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    0.6659   -1.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    1.2309   -0.4006 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8966    2.6600   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.4522   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -0.1688   -1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    0.4297    0.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9038   -0.2059    1.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2592   -1.4661    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3766   -2.6601   -0.8982 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -4.1802   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5085   -5.0551    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6298   -6.3030   -0.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.9760   -7.0347    0.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -7.0076   -1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8114   -7.1177   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -6.3562   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -3.5618    1.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -4.4560    2.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -2.6896    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593   -3.1246    1.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -1.2073    1.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7180   -0.5030    2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8973    0.6816    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469    0.8990    0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1802    7.0960    1.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9552    7.6299    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5419    8.7016   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931    7.4478   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1841    6.8817   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    5.6571   -1.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    1.8208   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.0940   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.3964   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.8768   -1.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    2.3507    0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0265    3.1484   -0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6570    3.8779   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    4.2035    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.8542    1.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0014919 (Quinomycin G)


  Mrv1652307042107083D          

141145  0  0  0  0            999 V2000
    7.0365   -0.3795   -3.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    0.0733   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470    0.1171   -1.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769   -0.2922   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0014919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N(C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])N=C3C([H])=C([H])C([H])=C([H])C3=N2)C([H])([H])OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C([H])N=C3C([H])=C([H])C([H])=C([H])C3=N2)C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]1([H])SC([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])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H64N12O12S2/c1-25(2)38(49(72)73)61(9)48(71)40-51(76-12)77-24-37(60(8)45(68)28(6)55-41(64)27(5)54-42(65)34-21-52-30-17-13-15-19-32(30)57-34)47(70)62(10)39(26(3)4)50(74)75-23-36(44(67)56-29(7)46(69)63(40)11)59-43(66)35-22-53-31-18-14-16-20-33(31)58-35/h13-22,25-26,28-29,36-40,51H,5,23-24H2,1-4,6-12H3,(H,54,65)(H,55,64)(H,56,67)(H,59,66)(H,72,73)/t28-,29-,36+,37-,38-,39-,40+,51+/m0/s1

> <INCHI_KEY>
ADNJLVHPFULEDD-DBFOERGLSA-N

> <FORMULA>
C51H64N12O12S2

> <MOLECULAR_WEIGHT>
1101.27

> <EXACT_MASS>
1100.420807897

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
115.00543895976736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-methyl-2-{N-methyl-1-[(3S,6R,9R,10R,13S,16R)-4,11,13-trimethyl-6-[(2S)-N-methyl-2-{2-[(quinoxalin-2-yl)formamido]prop-2-enamido}propanamido]-9-(methylsulfanyl)-2,5,12,15-tetraoxo-3-(propan-2-yl)-16-(quinoxaline-2-amido)-1-oxa-8-thia-4,11,14-triazacycloheptadecan-10-yl]formamido}butanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
1.247559502333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.888276349536595

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.955744095622343

> <JCHEM_PKA_STRONGEST_BASIC>
0.5665268883368143

> <JCHEM_POLAR_SURFACE_AREA>
312.8

> <JCHEM_REFRACTIVITY>
280.83330000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{1-[(3S,6R,9R,10R,13S,16R)-3-isopropyl-4,11,13-trimethyl-6-[(2S)-N-methyl-2-[2-(quinoxalin-2-ylformamido)prop-2-enamido]propanamido]-9-(methylsulfanyl)-2,5,12,15-tetraoxo-16-(quinoxaline-2-amido)-1-oxa-8-thia-4,11,14-triazacycloheptadecan-10-yl]-N-methylformamido}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014919 (Quinomycin G)

     RDKit          3D

141145  0  0  0  0  0  0  0  0999 V2000
    7.0365   -0.3795   -3.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    0.0733   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470    0.1171   -1.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769   -0.2922   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731   -0.7836   -3.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2079   -0.1386   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700   -0.5204   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5694   -0.3520   -1.7595 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6276    0.1997   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8333    0.3807    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9201    0.9403    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7628    1.3337    1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5576    1.1519    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4613    0.5878    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    0.4069   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022    0.5955   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848    1.0241   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    0.6659   -1.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    1.2309   -0.4006 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8966    2.6600   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.4522   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -0.1688   -1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    0.4297    0.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    1.0876    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -0.2059    1.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2592   -1.4661    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -2.6814    1.9944 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -2.6173    0.7014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3766   -2.6601   -0.8982 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -4.1802   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -3.6753    0.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6593   -5.0180    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -5.0551    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -6.2392    0.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -7.4702    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -6.3030   -0.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6443   -6.9320    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -7.3934    1.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -7.0347    0.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -7.0076   -1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8114   -7.1177   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -6.3562   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -3.5618    1.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -4.4560    2.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -2.6896    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593   -3.1246    1.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -1.2073    1.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7180   -0.5030    2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -0.5897    1.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    0.6816    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469    0.8990    0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354    1.7924    0.5029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5331    3.1053    0.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957    3.7639   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    3.1896   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8599    5.0889   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    5.8571    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802    7.0960    1.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9552    7.6299    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5127    8.8955    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3089    9.4589   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5419    8.7016   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931    7.4478   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1841    6.8817   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    5.6571   -1.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    1.8208   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.0940   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.3964   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.8768   -1.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    2.3507    0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0265    3.1484   -0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6570    3.8779   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    4.2035    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.8542    1.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    2.8015    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    0.6618    1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    0.2482    2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018   -0.7534   -4.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800   -0.3919   -3.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359    0.5101   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2875   -0.9670   -3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7441    0.0749   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8716    1.0870    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7636    1.7875    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6403    1.4544    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    0.3433   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    1.2839    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    3.1250   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    3.2557   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    2.6021   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    0.6573    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    0.9955    2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    2.1605    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -0.5821    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -1.1989    2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.9451    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -1.5794    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -4.3217   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -5.0859   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -4.0565   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -3.7419   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -8.2776    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -7.3820    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -7.7538    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -5.2716   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7281   -6.9273    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -8.0708   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745   -7.9305   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3462   -6.1647   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -7.4700   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -6.9223   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -6.4864   -3.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -5.2846   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -5.2988    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -3.9532    3.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -4.8612    3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -1.0881    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    0.0047    2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    0.1243    3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -1.2646    3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5238   -1.1348    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    1.6936    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    3.6132    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357    5.4707    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3149    9.4672    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7459   10.4485   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1797    9.1291   -2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1536    6.8319   -2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    2.8676   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262    1.3306   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    3.1513    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    2.5023   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    4.0955   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    4.7636   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    3.1387   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    4.8871   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373    4.8518    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    3.8123    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    3.1597    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    2.2264    3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    3.6219    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
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 18 19  1  0
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 21 22  2  0
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 23 24  1  0
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 31 32  1  0
 32 33  2  0
 32 34  1  0
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 34 36  1  0
 36 37  1  0
 37 38  2  0
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 36 40  1  0
 40 41  1  0
 40 42  1  0
 31 43  1  0
 43 44  1  0
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M  END
Download

PDB for NP0014919 (Quinomycin G)

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       7.037  -0.380  -3.276  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.395   0.073  -2.115  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.747   0.117  -1.693  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.877  -0.292  -2.403  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.873  -0.784  -3.554  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.208  -0.139  -1.761  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.370  -0.520  -2.373  0.00  0.00           C+0
HETATM    8  N   UNK     0      13.569  -0.352  -1.760  0.00  0.00           N+0
HETATM    9  C   UNK     0      13.628   0.200  -0.527  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.833   0.381   0.108  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.920   0.940   1.355  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.763   1.334   1.992  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.558   1.152   1.357  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.461   0.588   0.098  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.292   0.407  -0.537  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.402   0.596  -1.186  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.785   1.024  -0.042  0.00  0.00           O+0
HETATM   18  N   UNK     0       5.025   0.666  -1.464  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.174   1.231  -0.401  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.897   2.660  -0.891  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.932   0.452  -0.331  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.525  -0.169  -1.333  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.228   0.430   0.887  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.729   1.088   2.077  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.904  -0.206   1.060  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.259  -1.466   1.850  0.00  0.00           C+0
HETATM   27  S   UNK     0      -0.018  -2.681   1.994  0.00  0.00           S+0
HETATM   28  C   UNK     0      -1.269  -2.617   0.701  0.00  0.00           C+0
HETATM   29  S   UNK     0      -0.377  -2.660  -0.898  0.00  0.00           S+0
HETATM   30  C   UNK     0       0.512  -4.180  -1.179  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.284  -3.675   0.747  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.659  -5.018   0.924  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.508  -5.055   1.393  0.00  0.00           O+0
HETATM   34  N   UNK     0      -2.331  -6.239   0.579  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.615  -7.470   0.856  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.630  -6.303  -0.040  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.644  -6.932   0.845  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.258  -7.393   1.939  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.976  -7.035   0.537  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.531  -7.008  -1.360  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.811  -7.118  -2.113  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.500  -6.356  -2.236  0.00  0.00           C+0
HETATM   43  N   UNK     0      -3.376  -3.562   1.678  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.320  -4.456   2.827  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.490  -2.690   1.611  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.659  -3.125   1.785  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.403  -1.207   1.339  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.718  -0.503   2.488  0.00  0.00           C+0
HETATM   49  N   UNK     0      -5.697  -0.590   1.158  0.00  0.00           N+0
HETATM   50  C   UNK     0      -5.897   0.682   0.585  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.047   0.899   0.077  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.935   1.792   0.503  0.00  0.00           C+0
HETATM   53  N   UNK     0      -5.533   3.105   0.657  0.00  0.00           N+0
HETATM   54  C   UNK     0      -6.296   3.764  -0.326  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.497   3.190  -1.426  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.860   5.089  -0.117  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.643   5.857   1.014  0.00  0.00           C+0
HETATM   58  N   UNK     0      -7.180   7.096   1.171  0.00  0.00           N+0
HETATM   59  C   UNK     0      -7.955   7.630   0.218  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.513   8.896   0.355  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.309   9.459  -0.612  0.00  0.00           C+0
HETATM   62  C   UNK     0      -9.542   8.702  -1.757  0.00  0.00           C+0
HETATM   63  C   UNK     0      -8.993   7.448  -1.902  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.184   6.882  -0.914  0.00  0.00           C+0
HETATM   65  N   UNK     0      -7.657   5.657  -1.075  0.00  0.00           N+0
HETATM   66  C   UNK     0      -4.156   1.821  -0.814  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.989   1.094  -0.761  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.682   1.396  -0.809  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.897   0.877  -1.674  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.070   2.351   0.134  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.027   3.148  -0.595  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.657   3.878  -1.767  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.630   4.204   0.283  0.00  0.00           C+0
HETATM   74  N   UNK     0      -0.635   1.854   1.389  0.00  0.00           N+0
HETATM   75  C   UNK     0      -0.874   2.801   2.522  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.023   0.662   1.763  0.00  0.00           C+0
HETATM   77  O   UNK     0      -0.332   0.248   2.961  0.00  0.00           O+0
HETATM   78  H   UNK     0       7.702  -0.753  -4.011  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.980  -0.392  -3.542  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.936   0.510  -0.715  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.287  -0.967  -3.365  0.00  0.00           H+0
HETATM   82  H   UNK     0      15.744   0.075  -0.385  0.00  0.00           H+0
HETATM   83  H   UNK     0      15.872   1.087   1.849  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.764   1.788   2.990  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.640   1.454   1.841  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.615   0.343  -2.355  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.695   1.284   0.547  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.905   3.125  -0.961  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.317   3.256  -0.201  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.492   2.602  -1.918  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.737   0.657   2.334  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.057   0.996   2.936  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.944   2.160   1.852  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.492  -0.582   0.122  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.639  -1.199   2.868  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.141  -1.945   1.340  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.675  -1.579   0.723  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.369  -4.322  -0.455  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.090  -5.086  -1.300  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.043  -4.056  -2.172  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.695  -3.742  -0.322  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.362  -8.278   0.931  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.001  -7.382   1.786  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.896  -7.754   0.061  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.986  -5.272  -0.207  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.728  -6.927   1.203  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.220  -8.071  -1.113  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.474  -7.931  -1.742  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.346  -6.165  -2.260  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.530  -7.470  -3.150  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.540  -6.922  -2.124  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.745  -6.486  -3.335  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.361  -5.285  -2.095  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.612  -5.299   2.697  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.968  -3.953   3.754  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.334  -4.861   3.063  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.905  -1.088   0.359  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.830   0.005   2.085  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.388   0.124   3.089  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.314  -1.265   3.226  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.524  -1.135   1.479  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.219   1.694   1.347  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.393   3.613   1.575  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.036   5.471   1.791  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.315   9.467   1.265  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.746  10.448  -0.501  0.00  0.00           H+0
HETATM  127  H   UNK     0     -10.180   9.129  -2.549  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.154   6.832  -2.777  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.041   2.868  -1.181  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.826   1.331  -1.558  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.876   3.151   0.260  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.784   2.502  -1.046  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.046   4.096  -2.591  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.189   4.764  -1.383  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.380   3.139  -2.176  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.187   4.887  -0.426  0.00  0.00           H+0
HETATM  137  H   UNK     0      -0.137   4.852   0.733  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.349   3.812   0.995  0.00  0.00           H+0
HETATM  139  H   UNK     0       0.068   3.160   2.928  0.00  0.00           H+0
HETATM  140  H   UNK     0      -1.393   2.226   3.343  0.00  0.00           H+0
HETATM  141  H   UNK     0      -1.524   3.622   2.246  0.00  0.00           H+0
CONECT    1    2   78   79                                                  
CONECT    2    1    3   16                                                  
CONECT    3    2    4   80                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8   81                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   82                                                  
CONECT   11   10   12   83                                                  
CONECT   12   11   13   84                                                  
CONECT   13   12   14   85                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14    6                                                       
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   86                                                  
CONECT   19   18   20   21   87                                             
CONECT   20   19   88   89   90                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   91   92   93                                             
CONECT   25   23   26   76   94                                             
CONECT   26   25   27   95   96                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   31   97                                             
CONECT   29   28   30                                                       
CONECT   30   29   98   99  100                                             
CONECT   31   28   32   43  101                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34  102  103  104                                             
CONECT   36   34   37   40  105                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37  106                                                       
CONECT   40   36   41   42  107                                             
CONECT   41   40  108  109  110                                             
CONECT   42   40  111  112  113                                             
CONECT   43   31   44   45                                                  
CONECT   44   43  114  115  116                                             
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49  117                                             
CONECT   48   47  118  119  120                                             
CONECT   49   47   50  121                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   66  122                                             
CONECT   53   52   54  123                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   65                                                  
CONECT   57   56   58  124                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61  125                                                  
CONECT   61   60   62  126                                                  
CONECT   62   61   63  127                                                  
CONECT   63   62   64  128                                                  
CONECT   64   63   65   59                                                  
CONECT   65   64   56                                                       
CONECT   66   52   67  129  130                                             
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   74  131                                             
CONECT   71   70   72   73  132                                             
CONECT   72   71  133  134  135                                             
CONECT   73   71  136  137  138                                             
CONECT   74   70   75   76                                                  
CONECT   75   74  139  140  141                                             
CONECT   76   74   77   25                                                  
CONECT   77   76                                                            
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    3                                                            
CONECT   81    7                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   26                                                            
CONECT   97   28                                                            
CONECT   98   30                                                            
CONECT   99   30                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   44                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   48                                                            
CONECT  121   49                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   57                                                            
CONECT  125   60                                                            
CONECT  126   61                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
CONECT  129   66                                                            
CONECT  130   66                                                            
CONECT  131   70                                                            
CONECT  132   71                                                            
CONECT  133   72                                                            
CONECT  134   72                                                            
CONECT  135   72                                                            
CONECT  136   73                                                            
CONECT  137   73                                                            
CONECT  138   73                                                            
CONECT  139   75                                                            
CONECT  140   75                                                            
CONECT  141   75                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  290    0
END
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3D PDB for NP0014919 (Quinomycin G)

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SMILES for NP0014919 (Quinomycin G)
[H]OC(=O)[C@@]([H])(N(C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])N=C3C([H])=C([H])C([H])=C([H])C3=N2)C([H])([H])OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C([H])N=C3C([H])=C([H])C([H])=C([H])C3=N2)C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]1([H])SC([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])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0014919 (Quinomycin G)
InChI=1S/C51H64N12O12S2/c1-25(2)38(49(72)73)61(9)48(71)40-51(76-12)77-24-37(60(8)45(68)28(6)55-41(64)27(5)54-42(65)34-21-52-30-17-13-15-19-32(30)57-34)47(70)62(10)39(26(3)4)50(74)75-23-36(44(67)56-29(7)46(69)63(40)11)59-43(66)35-22-53-31-18-14-16-20-33(31)58-35/h13-22,25-26,28-29,36-40,51H,5,23-24H2,1-4,6-12H3,(H,54,65)(H,55,64)(H,56,67)(H,59,66)(H,72,73)/t28-,29-,36+,37-,38-,39-,40+,51+/m0/s1
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Synonyms
ValueSource
(2S)-2-{1-[(3S,6R,10R,13S,16R)-15-hydroxy-16-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-6-[(2S)-2-[(1-hydroxy-2-{[hydroxy(quinoxalin-2-yl)methylidene]amino}prop-2-en-1-ylidene)amino]-N-methylpropanamido]-4,11,13-trimethyl-9-(methylsulfanyl)-2,5,12-trioxo-3-(propan-2-yl)-1-oxa-8-thia-4,11,14-triazacycloheptadec-14-en-10-yl]-N-methylformamido}-3-methylbutanoateGenerator
(2S)-2-{1-[(3S,6R,10R,13S,16R)-15-hydroxy-16-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-6-[(2S)-2-[(1-hydroxy-2-{[hydroxy(quinoxalin-2-yl)methylidene]amino}prop-2-en-1-ylidene)amino]-N-methylpropanamido]-4,11,13-trimethyl-9-(methylsulphanyl)-2,5,12-trioxo-3-(propan-2-yl)-1-oxa-8-thia-4,11,14-triazacycloheptadec-14-en-10-yl]-N-methylformamido}-3-methylbutanoateGenerator
(2S)-2-{1-[(3S,6R,10R,13S,16R)-15-hydroxy-16-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-6-[(2S)-2-[(1-hydroxy-2-{[hydroxy(quinoxalin-2-yl)methylidene]amino}prop-2-en-1-ylidene)amino]-N-methylpropanamido]-4,11,13-trimethyl-9-(methylsulphanyl)-2,5,12-trioxo-3-(propan-2-yl)-1-oxa-8-thia-4,11,14-triazacycloheptadec-14-en-10-yl]-N-methylformamido}-3-methylbutanoic acidGenerator
Chemical FormulaC51H64N12O12S2
Average Mass1101.2700 Da
Monoisotopic Mass1100.42081 Da
IUPAC Name(2S)-3-methyl-2-{N-methyl-1-[(3S,6R,9R,10R,13S,16R)-4,11,13-trimethyl-6-[(2S)-N-methyl-2-{2-[(quinoxalin-2-yl)formamido]prop-2-enamido}propanamido]-9-(methylsulfanyl)-2,5,12,15-tetraoxo-3-(propan-2-yl)-16-(quinoxaline-2-amido)-1-oxa-8-thia-4,11,14-triazacycloheptadecan-10-yl]formamido}butanoic acid
Traditional Name(2S)-2-{1-[(3S,6R,9R,10R,13S,16R)-3-isopropyl-4,11,13-trimethyl-6-[(2S)-N-methyl-2-[2-(quinoxalin-2-ylformamido)prop-2-enamido]propanamido]-9-(methylsulfanyl)-2,5,12,15-tetraoxo-16-(quinoxaline-2-amido)-1-oxa-8-thia-4,11,14-triazacycloheptadecan-10-yl]-N-methylformamido}-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CSC1SC[C@H](N(C)C(=O)[C@H](C)NC(=O)C(=C)NC(=O)C2=NC3=CC=CC=C3N=C2)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)C2=NC3=CC=CC=C3N=C2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(O)=O
InChI Identifier
InChI=1S/C51H64N12O12S2/c1-25(2)38(49(72)73)61(9)48(71)40-51(76-12)77-24-37(60(8)45(68)28(6)55-41(64)27(5)54-42(65)34-21-52-30-17-13-15-19-32(30)57-34)47(70)62(10)39(26(3)4)50(74)75-23-36(44(67)56-29(7)46(69)63(40)11)59-43(66)35-22-53-31-18-14-16-20-33(31)58-35/h13-22,25-26,28-29,36-40,51H,5,23-24H2,1-4,6-12H3,(H,54,65)(H,55,64)(H,56,67)(H,59,66)(H,72,73)/t28-,29-,36+,37-,38-,39-,40+,51?/m0/s1
InChI KeyADNJLVHPFULEDD-DBFOERGLSA-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
Streptomyces sp. LS298NPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP3.23ALOGPS
logP1.25ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)0.57ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area312.8 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity280.83 m³·mol⁻¹ChemAxon
Polarizability115.01 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA012441  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID44210837  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139586558  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhen X, Gong T, Liu F, Zhang PC, Zhou WQ, Li Y, Zhu P: A New Analogue of Echinomycin and a New Cyclic Dipeptide from a Marine-Derived Streptomyces sp. LS298. Mar Drugs. 2015 Nov 18;13(11):6947-61. doi: 10.3390/md13116947. [PubMed:26593927  ]