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- ChemComp-S8T: 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine -

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Basic information

EntryDatabase: PDB chemical components / ID: S8T
NameName: 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
Synonyms: Isofloxythepin

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Chemical information

Composition
Formula: C17H17FS / Number of atoms: 36 / Formula weight: 272.38 / Formal charge: 0
Others

7ay7

Type: non-polymer / PDB classification: HETAIN / Three letter code: S8T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AY7
History
Create componentNov 11, 2020
Initial releaseDec 2, 2020
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 3.385CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1
OpenEye OEToolkits 2.0.7CC(C)c1ccc2c(c1)CCc3ccc(cc3S2)F

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1
OpenEye OEToolkits 2.0.7CC(C)c1ccc2c(c1)CCc3ccc(cc3S2)F

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InChI

InChI 1.03InChI=1S/C17H17FS/c1-11(2)13-6-8-16-14(9-13)4-3-12-5-7-15(18)10-17(12)19-16/h5-11H,3-4H2,1-2H3

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InChIKey

InChI 1.03QEZUZXXLBLAREJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ay7:
Structure of SARS-CoV-2 Main Protease bound to Isofloxythepin

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