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SummaryGeometryRelated PDB entries

R1H

Summary
Name:tariquidar
Synonyms:~{N}-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxy-phenyl]quinoline-3-carboxamide
Formula:C38 H38 N4 O6
Formal charge:0
Formula weight:646.732 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxy-phenyl]quinoline-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
InChIKeyInChI1.03LGGHDPFKSSRQNS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC
SMILESCACTVS3.385COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)NC(=O)c4cc(c(cc4NC(=O)c5cc6ccccc6nc5)OC)OC
SMILESOpenEye OEToolkits2.0.7COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)NC(=O)c4cc(c(cc4NC(=O)c5cc6ccccc6nc5)OC)OC

222415

数据于2024-07-10公开中

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