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- ChemComp-D1V: 2-mercapto(3H)quinazolinone -

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Basic information

EntryDatabase: PDB chemical components / ID: D1V
NameName: 2-mercapto(3H)quinazolinone / Synonyms: 2-sulfanylquinazolin-4(3H)-one

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Chemical information

Composition
Formula: C8H6N2OS / Number of atoms: 18 / Formula weight: 178.211 / Formal charge: 0
Others

3d1v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D1V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D1V
History
Create componentMay 8, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C1c2c(N=C(S)N1)cccc2
CACTVS 3.341SC1=Nc2ccccc2C(=O)N1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)NC(=N2)S

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SMILES CANONICAL

CACTVS 3.341SC1=Nc2ccccc2C(=O)N1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)NC(=N2)S

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InChI

InChI 1.03InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)

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InChIKey

InChI 1.03PUPFOFVEHDNUJU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-sulfanylquinazolin-4(3H)-one
OpenEye OEToolkits 1.5.02-sulfanyl-3H-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-3d1v:
Crystal structure of human PNP complexed with 2-mercapto(3H) quinazolinone

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