Chemical Components in the PDB

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AAI : Summary

Code

AAI

One-letter code

X

Molecule name

trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium

Synonyms

2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxylic acid amide

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(1-propylpiperidin-4-yl)-1H-benzimidazole-7-carboxamide
OpenEye OEToolkits 1.5.0 2-(1-propylpiperidin-4-yl)-3H-benzimidazole-4-carboxamide

Formula

C16 H22 N4 O

Formal charge

0

Molecular weight

286.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c1cccc2nc(nc12)C3CCN(CCC)CC3
SMILES CACTVS 3.341 CCCN1CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2
SMILES OpenEye OEToolkits 1.5.0 CCCN1CCC(CC1)c2[nH]c3c(cccc3n2)C(=O)N
Canonical SMILES CACTVS 3.341 CCCN1CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCN1CCC(CC1)c2[nH]c3c(cccc3n2)C(=O)N

IUPAC InChI

InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)

IUPAC InChI key

KXSIHXHEHABEJX-UHFFFAOYSA-N
AAI

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned