Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1AJ2 : Summary

Code

A1AJ2

One-letter code

X

Molecule name

N-methylisoquinolin-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methylisoquinolin-1-amine
OpenEye OEToolkits 2.0.7 ~{N}-methylisoquinolin-1-amine

Formula

C10 H10 N2

Formal charge

0

Molecular weight

158.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNc1nccc2ccccc21
SMILES CACTVS 3.385 CNc1nccc2ccccc12
SMILES OpenEye OEToolkits 2.0.7 CNc1c2ccccc2ccn1
Canonical SMILES CACTVS 3.385 CNc1nccc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1c2ccccc2ccn1

IUPAC InChI

InChI=1S/C10H10N2/c1-11-10-9-5-3-2-4-8(9)6-7-12-10/h2-7H,1H3,(H,11,12)

IUPAC InChI key

BILUZSWZYDFPMN-UHFFFAOYSA-N
A1AJ2

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-03

Status

Released

Obsoleted

Not Assigned