Chemical Components in the PDB

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A1AQI : Summary

Code

A1AQI

One-letter code

X

Molecule name

1-(propan-2-yl)-1H-1,3-benzimidazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(propan-2-yl)-1H-1,3-benzimidazol-2-amine
OpenEye OEToolkits 2.0.7 1-propan-2-ylbenzimidazol-2-amine

Formula

C10 H13 N3

Formal charge

0

Molecular weight

175.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)n1c2ccccc2nc1N
SMILES CACTVS 3.385 CC(C)n1c(N)nc2ccccc12
SMILES OpenEye OEToolkits 2.0.7 CC(C)n1c2ccccc2nc1N
Canonical SMILES CACTVS 3.385 CC(C)n1c(N)nc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)n1c2ccccc2nc1N

IUPAC InChI

InChI=1S/C10H13N3/c1-7(2)13-9-6-4-3-5-8(9)12-10(13)11/h3-7H,1-2H3,(H2,11,12)

IUPAC InChI key

UDJSHISPNDRJNE-UHFFFAOYSA-N
A1AQI

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-29

Last modified at

2024-05-24

Status

Released

Obsoleted

Not Assigned