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

YUO

Summary

Name:	(5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid
Formula:	C19 H20 Cl N3 O4 S
Formal charge:	0
Formula weight:	421.898 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid
OpenEye OEToolkits	2.0.7	6-(2-chloranyl-4-methyl-phenyl)-3-[3-(methylsulfonylamino)propyl]benzimidazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(c2cc3ncn(CCCNS(C)(=O)=O)c3c(c2)C(=O)O)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C19H20ClN3O4S/c1-12-4-5-14(16(20)8-12)13-9-15(19(24)25)18-17(10-13)21-11-23(18)7-3-6-22-28(2,26)27/h4-5,8-11,22H,3,6-7H2,1-2H3,(H,24,25)
InChIKey	InChI	1.06	CQJAMPJIDLKVNT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3ncn(CCCN[S](C)(=O)=O)c3c(c2)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3ncn(CCCN[S](C)(=O)=O)c3c(c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCCNS(=O)(=O)C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCCNS(=O)(=O)C)C(=O)O

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon