Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WLX : Summary

Code

WLX

One-letter code

X

Molecule name

isoquinolin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 isoquinolin-3-amine
OpenEye OEToolkits 2.0.7 isoquinolin-3-amine

Formula

C9 H8 N2

Formal charge

0

Molecular weight

144.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1cc2ccccc2cn1
SMILES CACTVS 3.385 Nc1cc2ccccc2cn1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2cnc(cc2c1)N
Canonical SMILES CACTVS 3.385 Nc1cc2ccccc2cn1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2cnc(cc2c1)N

IUPAC InChI

InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)

IUPAC InChI key

VYCKDIRCVDCQAE-UHFFFAOYSA-N
WLX

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-15

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned