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SummaryGeometryRelated PDB entries

DZ7

Summary
Name:(2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one
Formula:C24 H27 N O3
Formal charge:0
Formula weight:377.476 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+
InChIKeyInChI1.03LPMOTUSFDTTWJL-UDWIEESQSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CC(=C/C3CCN(CC3)Cc4ccccc4)\C(=O)c2cc1OC
SMILESCACTVS3.385COc1cc2CC(=CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1cc2c(cc1OC)C(=O)/C(=C/C3CCN(CC3)Cc4ccccc4)/C2
SMILESOpenEye OEToolkits2.0.6COc1cc2c(cc1OC)C(=O)C(=CC3CCN(CC3)Cc4ccccc4)C2

222624

PDB entries from 2024-07-17

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