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SummaryGeometryRelated PDB entries

53W

Summary
Name:5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
Formula:C27 H32 N4 O3
Formal charge:0
Formula weight:460.568 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
OpenEye OEToolkits1.9.24-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(c(c(C)on1)c5cc4c(n(CCN2CCOCC2)c(CCc3ccc(OC)cc3)n4)cc5)C
InChIInChI1.03InChI=1S/C27H32N4O3/c1-19-27(20(2)34-29-19)22-7-10-25-24(18-22)28-26(11-6-21-4-8-23(32-3)9-5-21)31(25)13-12-30-14-16-33-17-15-30/h4-5,7-10,18H,6,11-17H2,1-3H3
InChIKeyInChI1.03RQFUKBAHMUVXDA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1
SMILESCACTVS3.385COc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OC
SMILESOpenEye OEToolkits1.9.2Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OC

227344

PDB entries from 2024-11-13

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