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- ChemComp-808: N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydro-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 808
NameName: N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
Synonyms: (S)-N-(5-((5-(trifluoromethyl)furan-2-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide

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Chemical information

Composition
Formula: C18H20F3NO3S / Number of atoms: 46 / Formula weight: 387.417 / Formal charge: 0
Others

3pmx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 808 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PMX
History
Create componentNov 23, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01FC(F)(F)c1oc(cc1)Cc2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3
CACTVS 3.370CC(C)[S](=O)(=O)N[CH]1Cc2ccc(Cc3oc(cc3)C(F)(F)F)cc2C1
OpenEye OEToolkits 1.7.0CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)Cc3ccc(o3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cc3oc(cc3)C(F)(F)F)cc2C1
OpenEye OEToolkits 1.7.0CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)Cc3ccc(o3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H20F3NO3S/c1-11(2)26(23,24)22-15-9-13-4-3-12(7-14(13)10-15)8-16-5-6-17(25-16)18(19,20)21/h3-7,11,15,22H,8-10H2,1-2H3/t15-/m0/s1

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InChIKey

InChI 1.03LONAEEDHLGMMRS-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
OpenEye OEToolkits 1.7.0N-[(2S)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-3pmx:
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator

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