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C1W

Summary
Name:2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
Formula:C17 H11 Cl2 F N4 O2
Formal charge:0
Formula weight:393.199 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H11Cl2FN4O2/c18-13-7-11(5-6-12(13)16(25)26)23-17-21-8-14(19)15(24-17)22-10-3-1-9(20)2-4-10/h1-8H,(H,25,26)(H2,21,22,23,24)
InChIKeyInChI1.03WDFNHFCRBOZIRF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl
SMILESCACTVS3.385OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O)O)Cl)F
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O)O)Cl)F

218853

PDB entries from 2024-04-24

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