Chemical Components in the PDB

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JXO : Summary

Code

JXO

One-letter code

X

Molecule name

6-chloroquinoxalin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloroquinoxalin-2-amine
OpenEye OEToolkits 2.0.7 6-chloranylquinoxalin-2-amine

Formula

C8 H6 Cl N3

Formal charge

0

Molecular weight

179.606 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc2nc(N)cnc2c1
SMILES CACTVS 3.385 Nc1cnc2cc(Cl)ccc2n1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)ncc(n2)N
Canonical SMILES CACTVS 3.385 Nc1cnc2cc(Cl)ccc2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)ncc(n2)N

IUPAC InChI

InChI=1S/C8H6ClN3/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H,(H2,10,12)

IUPAC InChI key

OBVIIEVSLRCJSF-UHFFFAOYSA-N
JXO

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-02

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned