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Summary Geometry Related PDB entries

WH9

Summary

Name:	5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
Formula:	C19 H18 Cl3 N3 O
Formal charge:	0
Formula weight:	410.725 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
OpenEye OEToolkits	2.0.7	5,6-bis(chloranyl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2NC(=O)N(C3CCN(Cc4ccc(Cl)cc4)CC3)c2cc1Cl
InChI	InChI	1.06	InChI=1S/C19H18Cl3N3O/c20-13-3-1-12(2-4-13)11-24-7-5-14(6-8-24)25-18-10-16(22)15(21)9-17(18)23-19(25)26/h1-4,9-10,14H,5-8,11H2,(H,23,26)
InChIKey	InChI	1.06	LAGUDYUGRSQDKS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(CN2CCC(CC2)N3C(=O)Nc4cc(Cl)c(Cl)cc34)cc1
SMILES	CACTVS	3.385	Clc1ccc(CN2CCC(CC2)N3C(=O)Nc4cc(Cl)c(Cl)cc34)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl)Cl)Cl

220113

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