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Summary Geometry Related PDB entries

DUO

Summary

Name:	4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER
Synonyms:	DUOCARMYCIN A
Formula:	C26 H27 N3 O8
Formal charge:	0
Formula weight:	509.508 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl (2R,8S)-4-hydroxy-2,8-dimethyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,6,7,8-hexahydropyrrolo[3,2-e]indole-2-carboxylate
OpenEye OEToolkits	1.5.0	methyl (1S,7R)-5-hydroxy-1,7-dimethyl-8-oxo-3-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-2,6-dihydro-1H-pyrrolo[4,5-e]indole-7-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N3c2cc(O)c1c(C(=O)C(C(=O)OC)(N1)C)c2C(C)C3)c5cc4cc(OC)c(OC)c(OC)c4n5
SMILES_CANONICAL	CACTVS	3.341	COC(=O)[C@]1(C)Nc2c(O)cc3N(C[C@@H](C)c3c2C1=O)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC
SMILES	CACTVS	3.341	COC(=O)[C]1(C)Nc2c(O)cc3N(C[CH](C)c3c2C1=O)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]1CN(c2c1c3c(c(c2)O)N[C@@](C3=O)(C)C(=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	CC1CN(c2c1c3c(c(c2)O)NC(C3=O)(C)C(=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C26H27N3O8/c1-11-10-29(14-9-15(30)20-18(17(11)14)23(31)26(2,28-20)25(33)37-6)24(32)13-7-12-8-16(34-3)21(35-4)22(36-5)19(12)27-13/h7-9,11,27-28,30H,10H2,1-6H3/t11-,26-/m1/s1
InChIKey	InChI	1.03	WQAYQZWERWNDPV-RPHGYIDUSA-N

221716

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