Chemical Components in the PDB

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KFQ : Summary

Code

KFQ

One-letter code

X

Molecule name

1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
OpenEye OEToolkits 1.7.6 1-sulfanyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

Formula

C9 H6 N4 O S

Formal charge

0

Molecular weight

218.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3Nc1c(cccc1)n2c3nnc2S
SMILES CACTVS 3.370 Sc1nnc2n1c3ccccc3NC2=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc-2c(c1)NC(=O)c3n2c(nn3)S
Canonical SMILES CACTVS 3.370 Sc1nnc2n1c3ccccc3NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc-2c(c1)NC(=O)c3n2c(nn3)S

IUPAC InChI

InChI=1S/C9H6N4OS/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15)

IUPAC InChI key

WDUVQRMZWGBWJS-UHFFFAOYSA-N
KFQ

wwPDB Information

Atom count

21 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-03

Last modified at

2013-10-04

Status

Released

Obsoleted

Not Assigned