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SummaryGeometryRelated PDB entries

A1CIK

Summary
Name:(3S,4R)-1-{(2P)-2-(6-chloroquinolin-4-yl)-1-[(1R)-1-(naphthalen-1-yl)ethyl]-1H-1,3-benzimidazole-6-carbonyl}-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
Formula:C42 H33 Cl F3 N5 O2
Formal charge:0
Formula weight:732.192 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3S,4R)-1-{(2P)-2-(6-chloroquinolin-4-yl)-1-[(1R)-1-(naphthalen-1-yl)ethyl]-1H-1,3-benzimidazole-6-carbonyl}-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
OpenEye OEToolkits3.1.0.0(3~{S},4~{R})-1-[2-(6-chloranylquinolin-4-yl)-3-[(1~{R})-1-naphthalen-1-ylethyl]benzimidazol-5-yl]carbonyl-~{N}-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(NC)C1CN(CC1c1cccc(c1)C(F)(F)F)C(=O)c1ccc2nc(c3ccnc4ccc(Cl)cc43)n(C(C)c3cccc4ccccc43)c2c1
InChIInChI1.06InChI=1S/C42H33ClF3N5O2/c1-24(30-12-6-8-25-7-3-4-11-31(25)30)51-38-20-27(13-15-37(38)49-39(51)32-17-18-48-36-16-14-29(43)21-33(32)36)41(53)50-22-34(35(23-50)40(52)47-2)26-9-5-10-28(19-26)42(44,45)46/h3-21,24,34-35H,22-23H2,1-2H3,(H,47,52)/t24-,34+,35-/m1/s1
InChIKeyInChI1.06KCZFDLCTPOKDPP-LYORWDPXSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)[C@@H]1CN(C[C@H]1c2cccc(c2)C(F)(F)F)C(=O)c3ccc4nc(n([C@H](C)c5cccc6ccccc56)c4c3)c7ccnc8ccc(Cl)cc78
SMILESCACTVS3.385CNC(=O)[CH]1CN(C[CH]1c2cccc(c2)C(F)(F)F)C(=O)c3ccc4nc(n([CH](C)c5cccc6ccccc56)c4c3)c7ccnc8ccc(Cl)cc78
SMILES_CANONICALOpenEye OEToolkits3.1.0.0C[C@H](c1cccc2c1cccc2)n3c4cc(ccc4nc3c5ccnc6c5cc(cc6)Cl)C(=O)N7C[C@H]([C@@H](C7)C(=O)NC)c8cccc(c8)C(F)(F)F
SMILESOpenEye OEToolkits3.1.0.0CC(c1cccc2c1cccc2)n3c4cc(ccc4nc3c5ccnc6c5cc(cc6)Cl)C(=O)N7CC(C(C7)C(=O)NC)c8cccc(c8)C(F)(F)F

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PDB entries from 2026-08-19

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