014

1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid

Created:	2010-09-15
Last modified:	2011-06-04

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1 entries where 014 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	16

2D diagram of 014

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Chemical Component Summary
Name	1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
Formula	C₁₁ H₆ Cl F N₄ O₂
Molecular Weight	280.642
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cn(nc1)c2nc3c(n2)cc(F)c(Cl)c3
SMILES	CACTVS	3.370	OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2
SMILES	OpenEye OEToolkits	1.7.0	c1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	VOINEICHGDKMIS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1229508
PubChem	44482164
ChEMBL	CHEMBL1229508

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.