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Summary Geometry Related PDB entries

DSA

Summary

Name:	4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER
Synonyms:	(+)DUOCARMYCIN SA
Formula:	C25 H25 N3 O7
Formal charge:	0
Formula weight:	479.482 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N3c2cc(O)c1c(cc(C(=O)OC)n1)c2C(C)C3)c5cc4cc(OC)c(OC)c(OC)c4n5
SMILES_CANONICAL	CACTVS	3.341	COC(=O)c1[nH]c2c(O)cc3N(C[C@H](C)c3c2c1)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC
SMILES	CACTVS	3.341	COC(=O)c1[nH]c2c(O)cc3N(C[CH](C)c3c2c1)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H]1CN(c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	CC1CN(c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C25H25N3O7/c1-11-10-28(16-9-17(29)21-13(19(11)16)8-15(27-21)25(31)35-5)24(30)14-6-12-7-18(32-2)22(33-3)23(34-4)20(12)26-14/h6-9,11,26-27,29H,10H2,1-5H3/t11-/m0/s1
InChIKey	InChI	1.03	JMVYAMWFXLCMJM-NSHDSACASA-N

223532

數據於2024-08-07公開中

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