Chemical Components in the PDB

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GTJ : Summary

Code

GTJ

One-letter code

X

Molecule name

~{N}-(1-propylbenzimidazol-2-yl)propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(1-propylbenzimidazol-2-yl)propanamide

Formula

C13 H17 N3 O

Formal charge

0

Molecular weight

231.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCn1c(NC(=O)CC)nc2ccccc12
SMILES OpenEye OEToolkits 2.0.6 CCCn1c2ccccc2nc1NC(=O)CC
Canonical SMILES CACTVS 3.385 CCCn1c(NC(=O)CC)nc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCn1c2ccccc2nc1NC(=O)CC

IUPAC InChI

InChI=1S/C13H17N3O/c1-3-9-16-11-8-6-5-7-10(11)14-13(16)15-12(17)4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,17)

IUPAC InChI key

KFQGOQCGYCFOQG-UHFFFAOYSA-N
GTJ

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-01

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned