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SummaryGeometryRelated PDB entries

0C6

Summary
Name:4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
Formula:C17 H12 Cl F N4 O2
Formal charge:0
Formula weight:358.754 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
OpenEye OEToolkits1.7.64-[[4-[(2-chlorophenyl)amino]-5-fluoranyl-pyrimidin-2-yl]amino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccc(cc1)Nc2nc(c(F)cn2)Nc3ccccc3Cl
InChIInChI1.03InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKeyInChI1.03BLFRZPJRKJLHGU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
SMILESCACTVS3.370OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl
SMILESOpenEye OEToolkits1.7.6c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl

218500

PDB entries from 2024-04-17

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