Chemical Components in the PDB

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WH9 : Summary

Code

WH9

One-letter code

X

Molecule name

5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

Systematic names

ProgramVersionName
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

Formula

C19 H18 Cl3 N3 O

Formal charge

0

Molecular weight

410.725 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2NC(=O)N(C3CCN(Cc4ccc(Cl)cc4)CC3)c2cc1Cl
SMILES CACTVS 3.385 Clc1ccc(CN2CCC(CC2)N3C(=O)Nc4cc(Cl)c(Cl)cc34)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(CN2CCC(CC2)N3C(=O)Nc4cc(Cl)c(Cl)cc34)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl)Cl)Cl

IUPAC InChI

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)

IUPAC InChI key

LAGUDYUGRSQDKS-UHFFFAOYSA-N
WH9

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-09

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned