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

FW4

Summary

Name:	1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1H-benzimidazole
Formula:	C20 H22 Cl F N4
Formal charge:	0
Formula weight:	372.867 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1H-benzimidazole
OpenEye OEToolkits	2.0.6	1-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc2cc3n(Cc1cc(Cl)c(cc1)F)c(nc3cc2C)N4CCNCC4
InChI	InChI	1.03	InChI=1S/C20H22ClFN4/c1-13-9-18-19(10-14(13)2)26(12-15-3-4-17(22)16(21)11-15)20(24-18)25-7-5-23-6-8-25/h3-4,9-11,23H,5-8,12H2,1-2H3
InChIKey	InChI	1.03	BQDQIRCHYJZDPW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2nc(N3CCNCC3)n(Cc4ccc(F)c(Cl)c4)c2cc1C
SMILES	CACTVS	3.385	Cc1cc2nc(N3CCNCC3)n(Cc4ccc(F)c(Cl)c4)c2cc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc2c(cc1C)n(c(n2)N3CCNCC3)Cc4ccc(c(c4)Cl)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc2c(cc1C)n(c(n2)N3CCNCC3)Cc4ccc(c(c4)Cl)F

225158

PDB entries from 2024-09-18

PDB statistics

PDBj update info

Contact PDBj

numon