Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

014

Summary
Name:1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid
Formula:C11 H6 Cl F N4 O2
Formal charge:0
Formula weight:280.642 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits1.7.01-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1cn(nc1)c2nc3c(n2)cc(F)c(Cl)c3
SMILES_CANONICALCACTVS3.370OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2
SMILESCACTVS3.370OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2
SMILES_CANONICALOpenEye OEToolkits1.7.0c1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O
SMILESOpenEye OEToolkits1.7.0c1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O
InChIInChI1.03InChI=1S/C11H6ClFN4O2/c12-6-1-8-9(2-7(6)13)16-11(15-8)17-4-5(3-14-17)10(18)19/h1-4H,(H,15,16)(H,18,19)
InChIKeyInChI1.03VOINEICHGDKMIS-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon