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- ChemComp-QSZ: (4~{S})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{H}-thiochromene ... -

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Basic information

EntryDatabase: PDB chemical components / ID: QSZ
NameName: (4~{S})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{H}-thiochromene 1,1-dioxide
Synonyms: BPAM549

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Chemical information

Composition
Formula: C12H13FO2S / Number of atoms: 29 / Formula weight: 240.294 / Formal charge: 0
Others

6zyu

Type: non-polymer / PDB classification: HETAIN / Three letter code: QSZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZYU
History
Create componentAug 3, 2020
Initial releaseAug 11, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385Fc1ccc2[CH](CC[S](=O)(=O)c2c1)C3CC3
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)S(=O)(=O)CCC2C3CC3

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SMILES CANONICAL

CACTVS 3.385Fc1ccc2[C@@H](CC[S](=O)(=O)c2c1)C3CC3
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)S(=O)(=O)CC[C@H]2C3CC3

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InChI

InChI 1.03InChI=1S/C12H13FO2S/c13-9-3-4-11-10(8-1-2-8)5-6-16(14,15)12(11)7-9/h3-4,7-8,10H,1-2,5-6H2/t10-/m0/s1

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InChIKey

InChI 1.03LCGAHPABZOKLPB-JTQLQIEISA-N

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PDB entries

Showing all 1 items

PDB-6zyu:
Structure of the GluA2 ligand-binding domain (L483Y-N754S) in complex with glutamate and BPAM549

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