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- ChemComp-7T9: N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7T9
NameName: N-[(2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-2-yl]-2-propanesulfonamide

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Chemical information

Composition
Formula: C17H19FN2O2S / Number of atoms: 42 / Formula weight: 334.408 / Formal charge: 0
Others

2xhd

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7T9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XHD
History
Create componentJun 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 10.04Fc3ncc(c1cc2c(cc1)CC(NS(=O)(=O)C(C)C)C2)cc3
CACTVS 3.352CC(C)[S](=O)(=O)N[CH]1Cc2ccc(cc2C1)c3ccc(F)nc3
OpenEye OEToolkits 1.6.1CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)c3ccc(nc3)F

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SMILES CANONICAL

CACTVS 3.352CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(F)nc3
OpenEye OEToolkits 1.6.1CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(nc3)F

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InChI

InChI 1.03InChI=1S/C17H19FN2O2S/c1-11(2)23(21,22)20-16-8-13-4-3-12(7-15(13)9-16)14-5-6-17(18)19-10-14/h3-7,10-11,16,20H,8-9H2,1-2H3/t16-/m0/s1

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InChIKey

InChI 1.03QXQSUBKWSHMXDP-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2S)-5-(6-fluoropyridin-3-yl)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
OpenEye OEToolkits 1.6.1N-[(2S)-5-(6-fluoropyridin-3-yl)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2xhd:
Crystal structure of N-((2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H- inden-2-yl)-2-propanesulfonamide in complex with the ligand binding domain of the human GluA2 receptor

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