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Summary Geometry Related PDB entries

DSI

Summary

Name:	4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER
Synonyms:	(+)DUOCARMYCIN SA-INDOLE
Formula:	C22 H19 N3 O4
Formal charge:	0
Formula weight:	389.404 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl (8S)-4-hydroxy-6-(1H-indol-2-ylcarbonyl)-8-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
OpenEye OEToolkits	1.5.0	methyl (8S)-4-hydroxy-6-(1H-indol-2-ylcarbonyl)-8-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)c2nc1c(O)cc3c(c1c2)C(CN3C(=O)c5cc4ccccc4n5)C
SMILES_CANONICAL	CACTVS	3.341	COC(=O)c1[nH]c2c(O)cc3N(C[C@@H](C)c3c2c1)C(=O)c4[nH]c5ccccc5c4
SMILES	CACTVS	3.341	COC(=O)c1[nH]c2c(O)cc3N(C[CH](C)c3c2c1)C(=O)c4[nH]c5ccccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]1CN(c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc5ccccc5[nH]4
SMILES	OpenEye OEToolkits	1.5.0	CC1CN(c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc5ccccc5[nH]4
InChI	InChI	1.03	InChI=1S/C22H19N3O4/c1-11-10-25(21(27)15-7-12-5-3-4-6-14(12)23-15)17-9-18(26)20-13(19(11)17)8-16(24-20)22(28)29-2/h3-9,11,23-24,26H,10H2,1-2H3/t11-/m1/s1
InChIKey	InChI	1.03	SVXVQSGKGYZESS-LLVKDONJSA-N

249697

PDB entries from 2026-02-25

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