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Summary Geometry Related PDB entries

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

Program	Version	Name
ACDLabs	12.01	1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits	1.7.0	1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cn(nc1)c2nc3c(n2)cc(F)c(Cl)c3
SMILES_CANONICAL	CACTVS	3.370	OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2
SMILES	CACTVS	3.370	OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O
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

227344

PDB entries from 2024-11-13

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