Chemical Components in the PDB

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KCC : Summary

Code

KCC

One-letter code

X

Molecule name

N-methylquinoxalin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methylquinoxalin-2-amine
OpenEye OEToolkits 2.0.7 ~{N}-methylquinoxalin-2-amine

Formula

C9 H9 N3

Formal charge

0

Molecular weight

159.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNc1cnc2ccccc2n1
SMILES CACTVS 3.385 CNc1cnc2ccccc2n1
SMILES OpenEye OEToolkits 2.0.7 CNc1cnc2ccccc2n1
Canonical SMILES CACTVS 3.385 CNc1cnc2ccccc2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1cnc2ccccc2n1

IUPAC InChI

InChI=1S/C9H9N3/c1-10-9-6-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,10,12)

IUPAC InChI key

ILHBRNLXKVETML-UHFFFAOYSA-N
KCC

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-10

Last modified at

2024-05-24

Status

Released

Obsoleted

Not Assigned