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Summary Geometry Related PDB entries

YU6

Summary

Name:	(5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
Formula:	C27 H27 Cl N4 O2
Formal charge:	0
Formula weight:	474.982 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
OpenEye OEToolkits	2.0.7	6-(2-chloranyl-4-methyl-phenyl)-2-[[4-(phenylmethyl)piperazin-1-yl]methyl]-3~{H}-benzimidazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(c(Cl)c1)c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1ccccc1
InChI	InChI	1.06	InChI=1S/C27H27ClN4O2/c1-18-7-8-21(23(28)13-18)20-14-22(27(33)34)26-24(15-20)29-25(30-26)17-32-11-9-31(10-12-32)16-19-5-3-2-4-6-19/h2-8,13-15H,9-12,16-17H2,1H3,(H,29,30)(H,33,34)
InChIKey	InChI	1.06	GFNSGOYZMZLPLR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC4)Cc5ccccc5)[nH]c3c(c2)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC4)Cc5ccccc5)[nH]c3c(c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)nc([nH]3)CN4CCN(CC4)Cc5ccccc5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)nc([nH]3)CN4CCN(CC4)Cc5ccccc5)C(=O)O

223532

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