English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

YQU

Summary

Name:	(5M)-5-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxylic acid
Formula:	C23 H19 Cl N2 O2
Formal charge:	0
Formula weight:	390.862 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(c2cc3ncn(CCc4ccccc4)c3c(c2)C(=O)O)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C23H19ClN2O2/c1-15-7-8-18(20(24)11-15)17-12-19(23(27)28)22-21(13-17)25-14-26(22)10-9-16-5-3-2-4-6-16/h2-8,11-14H,9-10H2,1H3,(H,27,28)
InChIKey	InChI	1.06	PJTHFHWPRCRNHR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3ncn(CCc4ccccc4)c3c(c2)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3ncn(CCc4ccccc4)c3c(c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCc4ccccc4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCc4ccccc4)C(=O)O

222624

数据于2024-07-17公开中

PDB statistics

PDBj update info

Contact PDBj

numon