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Summary Geometry Related PDB entries

VXI

Summary

Name:	3-[[(3~{S})-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1~{H}-3-benzazepin-4-one
Synonyms:	Cilobradine
Formula:	C28 H38 N2 O5
Formal charge:	0
Formula weight:	482.612 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[[(3~{S})-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1~{H}-3-benzazepin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3/t21-/m0/s1
InChIKey	InChI	1.06	OBUFMJDDZTXJPY-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CCN2CCC[C@@H](C2)CN3CCc4cc(OC)c(OC)cc4CC3=O)cc1OC
SMILES	CACTVS	3.385	COc1ccc(CCN2CCC[CH](C2)CN3CCc4cc(OC)c(OC)cc4CC3=O)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)CCN2CCC[C@@H](C2)CN3CCc4cc(c(cc4CC3=O)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)CCN2CCCC(C2)CN3CCc4cc(c(cc4CC3=O)OC)OC

220472

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