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SummaryGeometryRelated PDB entries

D84

Summary
Name:5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one
Formula:C31 H26 F2 N4 O4
Formal charge:0
Formula weight:556.559 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one
OpenEye OEToolkits2.0.65-[3-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-2-[[3-(2-oxidanylidenepyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1~{H}-pyridin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(cc(ccc1)N2CCCC2=O)OCc5n(c4cc(C3=CNC(=O)C=C3)ccc4n5)Cc6c(cccc6)OC(F)F
InChIInChI1.03InChI=1S/C31H26F2N4O4/c32-31(33)41-27-8-2-1-5-22(27)18-37-26-15-20(21-11-13-29(38)34-17-21)10-12-25(26)35-28(37)19-40-24-7-3-6-23(16-24)36-14-4-9-30(36)39/h1-3,5-8,10-13,15-17,31H,4,9,14,18-19H2,(H,34,38)
InChIKeyInChI1.03DNTKSNFCNRDJAC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)Oc1ccccc1Cn2c(COc3cccc(c3)N4CCCC4=O)nc5ccc(cc25)C6=CNC(=O)C=C6
SMILESCACTVS3.385FC(F)Oc1ccccc1Cn2c(COc3cccc(c3)N4CCCC4=O)nc5ccc(cc25)C6=CNC(=O)C=C6
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(c(c1)Cn2c3cc(ccc3nc2COc4cccc(c4)N5CCCC5=O)C6=CNC(=O)C=C6)OC(F)F
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)Cn2c3cc(ccc3nc2COc4cccc(c4)N5CCCC5=O)C6=CNC(=O)C=C6)OC(F)F

227344

PDB entries from 2024-11-13

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