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

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Basic information

EntryDatabase: PDB chemical components / ID: KFQ
NameName: 1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one

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Chemical information

Composition
Formula: C9H6N4OS / Number of atoms: 21 / Formula weight: 218.235 / Formal charge: 0
Others

4kfq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KFQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KFQ
History
Create componentMay 3, 2013
Initial releaseOct 9, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370Sc1nnc2n1c3ccccc3NC2=O
OpenEye OEToolkits 1.7.6c1ccc-2c(c1)NC(=O)c3n2c(nn3)S

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03WDUVQRMZWGBWJS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
OpenEye OEToolkits 1.7.61-sulfanyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

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PDB entries

Showing all 1 items

PDB-4kfq:
Crystal structure of the NMDA receptor GluN1 ligand binding domain in complex with 1-thioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one

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