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- ChemComp-1TH: 4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1TH
NameName: 4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

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Chemical information

Composition
Formula: C17H16FN3S2 / Number of atoms: 39 / Formula weight: 345.457 / Formal charge: 0
Others

7ovf

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1TH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OVF
History
Create componentJun 14, 2021
Initial releaseOct 20, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385Fc1ccc(CSCCN2C(=S)NN=C2c3ccccc3)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NNC(=S)N2CCSCc3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(CSCCN2C(=S)NN=C2c3ccccc3)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NNC(=S)N2CCSCc3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C17H16FN3S2/c18-15-8-6-13(7-9-15)12-23-11-10-21-16(19-20-17(21)22)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,20,22)

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InChIKey

InChI 1.03LRQVOMZVJBZOPI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ovf:
Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 8 (JMV-7207)

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