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Summary Geometry Related PDB entries

A1C8L

Summary

Name:	(1M)-6-chloro-1-(3-chloro[1,1'-biphenyl]-4-yl)-1H-1,3-benzimidazole-2-sulfonic acid
Formula:	C19 H12 Cl2 N2 O3 S
Formal charge:	0
Formula weight:	419.281 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(1M)-6-chloro-1-(3-chloro[1,1'-biphenyl]-4-yl)-1H-1,3-benzimidazole-2-sulfonic acid
OpenEye OEToolkits	3.1.0.0	6-chloranyl-1-(2-chloranyl-4-phenyl-phenyl)benzimidazole-2-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(O)c1nc2ccc(Cl)cc2n1c1ccc(cc1Cl)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H12Cl2N2O3S/c20-14-7-8-16-18(11-14)23(19(22-16)27(24,25)26)17-9-6-13(10-15(17)21)12-4-2-1-3-5-12/h1-11H,(H,24,25,26)
InChIKey	InChI	1.06	BAMOHWUAGLBYNN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)c1nc2ccc(Cl)cc2n1c3ccc(cc3Cl)c4ccccc4
SMILES	CACTVS	3.385	O[S](=O)(=O)c1nc2ccc(Cl)cc2n1c3ccc(cc3Cl)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(c(c2)Cl)n3c4cc(ccc4nc3S(=O)(=O)O)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(c(c2)Cl)n3c4cc(ccc4nc3S(=O)(=O)O)Cl

259351

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