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- ChemComp-G5E: 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: G5E
NameName: 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione

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Chemical information

Composition
Formula: C14H10FN3O2S / Number of atoms: 31 / Formula weight: 303.312 / Formal charge: 0
Others

6hhr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HHR
History
Create componentAug 29, 2018
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Oc1ccc(c(O)c1)C2=NNC(=S)N2c3ccccc3F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)N2C(=NNC2=S)c3ccc(cc3O)O)F

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(c(O)c1)C2=NNC(=S)N2c3ccccc3F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)N2C(=NNC2=S)c3ccc(cc3O)O)F

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InChI

InChI 1.03InChI=1S/C14H10FN3O2S/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21)

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InChIKey

InChI 1.03UAZGBVUYMVWWQS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6hhr:
Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione

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