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Quinomycin A

MNXM80493 is deprecated and here replaced by MNXM740369
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM740369 Image of MNXM740369
referencechebi:80052
formulaC51H64N12O12S2
global charge0
mol weight1101.279
InChIKeyAUJXLBOHYWTPFV-MXGHYKICSA-N
InChIInChI=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
SMILESCSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OC[C@@H](NC(=O)C3=NC4=C(C=CC=C4)N=C3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OC[C@@H](NC(=O)C1=NC3=C(C=CC=C3)N=C1)C(=O)NC(C)C(=O)N2C
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM740369
SMILES (mnx)[CH3:1][CH:25]([CH3:2])[CH:38]1[C:49](=[O:72])[O:74][CH2:22][C@@H:36]([N:59]=[C:42]([C:34]2=[N:57][C:32]3=[CH:19][CH:15]=[CH:13][CH:17]=[C:30]3[N:53]=[CH:21]2)[OH:65])[C:44]([OH:67])=[N:55][CH:28]([CH3:6])[C:46](=[O:69])[N:63]([CH3:10])[CH:40]2[C:48](=[O:71])[N:62]([CH3:9])[CH:39]([CH:26]([CH3:3])[CH3:4])[C:50](=[O:73])[O:75][CH2:23][C@@H:35]([N:58]=[C:41]([C:33]3=[N:56][C:31]4=[CH:18][CH:14]=[CH:12][CH:16]=[C:29]4[N:52]=[CH:20]3)[OH:64])[C:43]([OH:66])=[N:54][CH:27]([CH3:5])[C:45](=[O:68])[N:60]([CH3:7])[CH:37]([CH2:24][S:77][CH:51]2[S:76][CH3:11])[C:47](=[O:70])[N:61]1[CH3:8]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:80052
chebi:80052
kegg.compound:C15722
keggC:C15722
AUJXLBOHYWTPFV-MXGHYKICSA-N 		Quinomycin A
Echinomycin
hmdb:HMDB0251691
AUJXLBOHYWTPFV-UHFFFAOYSA-N 		Echinomycin
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-carboximidate
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-carboximidate
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 acid
N-[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
Quinomycin a
echinomycin

seed.compound:cpd11363
seedM:cpd11363
AUJXLBOHYWTPFV-MXGHYKICSA-N 		Echinomycin
Quinomycin A

CHEBI:220035
chebi:220035
AUJXLBOHYWTPFV-UHFFFAOYSA-N 		Quinomycin C
N-[2,4,12,15,17,25-hexamethyl-27-methylsulanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

keggC:M_C15722
seedM:M_cpd11363 		secondary/obsolete/fantasy identifier