Chemical Components in the PDB

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GKQ : Summary

Code

GKQ

One-letter code

X

Molecule name

~{N}-[(3-chlorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(3-chlorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide

Formula

C21 H23 Cl N4 O

Formal charge

0

Molecular weight

382.887 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cccc(CNC(=O)c2ccc3n(CCN4CCCC4)cnc3c2)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Cl)CNC(=O)c2ccc3c(c2)ncn3CCN4CCCC4
Canonical SMILES CACTVS 3.385 Clc1cccc(CNC(=O)c2ccc3n(CCN4CCCC4)cnc3c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Cl)CNC(=O)c2ccc3c(c2)ncn3CCN4CCCC4

IUPAC InChI

InChI=1S/C21H23ClN4O/c22-18-5-3-4-16(12-18)14-23-21(27)17-6-7-20-19(13-17)24-15-26(20)11-10-25-8-1-2-9-25/h3-7,12-13,15H,1-2,8-11,14H2,(H,23,27)

IUPAC InChI key

KDORBCZWJTXUAC-UHFFFAOYSA-N
GKQ

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-23

Last modified at

2018-11-23

Status

Released

Obsoleted

Not Assigned