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A1B7U

Summary
Name:5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)-3-(methylamino)pyridine-2-carboxylic acid
Formula:C22 H17 Cl2 F2 N3 O3
Formal charge:0
Formula weight:480.291 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.525-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)-3-(methylamino)pyridine-2-carboxylic acid
OpenEye OEToolkits3.1.0.05-[[[2,3-bis(chloranyl)phenyl]methyl-[3,5-bis(fluoranyl)phenyl]carbonyl-amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OC(=O)c1ncc(cc1NC)CN(Cc1cccc(Cl)c1Cl)C(=O)c1cc(F)cc(F)c1
InChIInChI1.06InChI=1S/C22H17Cl2F2N3O3/c1-27-18-5-12(9-28-20(18)22(31)32)10-29(11-13-3-2-4-17(23)19(13)24)21(30)14-6-15(25)8-16(26)7-14/h2-9,27H,10-11H2,1H3,(H,31,32)
InChIKeyInChI1.06OLFOLTQPVNEEKT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNc1cc(CN(Cc2cccc(Cl)c2Cl)C(=O)c3cc(F)cc(F)c3)cnc1C(O)=O
SMILESCACTVS3.385CNc1cc(CN(Cc2cccc(Cl)c2Cl)C(=O)c3cc(F)cc(F)c3)cnc1C(O)=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CNc1cc(cnc1C(=O)O)CN(Cc2cccc(c2Cl)Cl)C(=O)c3cc(cc(c3)F)F
SMILESOpenEye OEToolkits3.1.0.0CNc1cc(cnc1C(=O)O)CN(Cc2cccc(c2Cl)Cl)C(=O)c3cc(cc(c3)F)F

255615

PDB entries from 2026-06-24

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