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- ChemComp-ZS0: 3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: ZS0
NameName: 3-(4-fluorobenzyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one

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Chemical information

Composition
Formula: C12H9FN4OS / Number of atoms: 28 / Formula weight: 276.289 / Formal charge: 0
Others

3zs0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZS0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZS0
History
Create componentJun 21, 2011
Create componentJul 27, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Fc1ccc(cc1)CN3c2ncnc2C(=O)NC3=S
CACTVS 3.385Fc1ccc(CN2C(=S)NC(=O)c3[nH]cnc23)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1CN2c3c([nH]cn3)C(=O)NC2=S)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(CN2C(=S)NC(=O)c3[nH]cnc23)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1CN2c3c([nH]cn3)C(=O)NC2=S)F

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InChI

InChI 1.03InChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-17-10-9(14-6-15-10)11(18)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,18,19)

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InChIKey

InChI 1.03GMNQNGTVFNOHLD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-fluorobenzyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one
OpenEye OEToolkits 1.9.23-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one

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PDB entries

Showing all 1 items

PDB-3zs0:
Human Myeloperoxidase inactivated by TX2

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