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Summary Geometry Related PDB entries

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Summary

Name:	(6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
Formula:	C22 H18 Cl N3 O2
Formal charge:	0
Formula weight:	391.85 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
OpenEye OEToolkits	2.0.7	6-(2-chloranyl-4-methyl-phenyl)-2-[(phenylmethyl)amino]-1~{H}-benzimidazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(cc2[NH]c(nc12)NCc1ccccc1)c1ccc(C)cc1Cl
InChI	InChI	1.06	InChI=1S/C22H18ClN3O2/c1-13-7-8-16(18(23)9-13)15-10-17(21(27)28)20-19(11-15)25-22(26-20)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,27,28)(H2,24,25,26)
InChIKey	InChI	1.06	MAEATACLGJZGNP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3[nH]c(NCc4ccccc4)nc3c(c2)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3[nH]c(NCc4ccccc4)nc3c(c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)NCc4ccccc4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)NCc4ccccc4)C(=O)O

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數據於2024-07-17公開中

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