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SummaryGeometryRelated PDB entries

A1C13

Summary
Name:N-(3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}[1,1'-biphenyl]-4-yl)prop-2-enamide
Synonyms:cLIMK1i
Formula:C21 H17 F3 N4 O
Formal charge:0
Formula weight:398.381 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N-(3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}[1,1'-biphenyl]-4-yl)prop-2-enamide
OpenEye OEToolkits3.1.0.0~{N}-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]prop-2-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52C=CC(=O)Nc1ccc(cc1)c1cc(cc(C)c1)Nc1nc(ccn1)C(F)(F)F
InChIInChI1.06InChI=1S/C21H17F3N4O/c1-3-19(29)26-16-6-4-14(5-7-16)15-10-13(2)11-17(12-15)27-20-25-9-8-18(28-20)21(22,23)24/h3-12H,1H2,2H3,(H,26,29)(H,25,27,28)
InChIKeyInChI1.06KHHKNXQIEZWCSO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(Nc2nccc(n2)C(F)(F)F)cc(c1)c3ccc(NC(=O)C=C)cc3
SMILESCACTVS3.385Cc1cc(Nc2nccc(n2)C(F)(F)F)cc(c1)c3ccc(NC(=O)C=C)cc3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1cc(cc(c1)Nc2nccc(n2)C(F)(F)F)c3ccc(cc3)NC(=O)C=C
SMILESOpenEye OEToolkits3.1.0.0Cc1cc(cc(c1)Nc2nccc(n2)C(F)(F)F)c3ccc(cc3)NC(=O)C=C

257179

PDB entries from 2026-07-29

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