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Summary Geometry Related PDB entries

YQ3

Summary

Name:	(5M)-5-(2-chloro-4-methylphenyl)-1-[(pyridin-4-yl)methyl]-1H-benzimidazole-7-carboxylic acid
Formula:	C21 H16 Cl N3 O2
Formal charge:	0
Formula weight:	377.824 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5M)-5-(2-chloro-4-methylphenyl)-1-[(pyridin-4-yl)methyl]-1H-benzimidazole-7-carboxylic acid
OpenEye OEToolkits	2.0.7	6-(2-chloranyl-4-methyl-phenyl)-3-(pyridin-4-ylmethyl)benzimidazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(c2cc3ncn(Cc4ccncc4)c3c(c2)C(=O)O)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C21H16ClN3O2/c1-13-2-3-16(18(22)8-13)15-9-17(21(26)27)20-19(10-15)24-12-25(20)11-14-4-6-23-7-5-14/h2-10,12H,11H2,1H3,(H,26,27)
InChIKey	InChI	1.06	BLIMBRVIWSATHU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3ncn(Cc4ccncc4)c3c(c2)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3ncn(Cc4ccncc4)c3c(c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3Cc4ccncc4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3Cc4ccncc4)C(=O)O

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