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- ChemComp-5EF: 3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5EF
NameName: 3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

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Chemical information

Composition
Formula: C17H17F3N2O5S2 / Number of atoms: 46 / Formula weight: 450.452 / Formal charge: 0
Others

5drs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5EF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DRS
History
Create componentSep 16, 2015
Initial releaseSep 28, 2016
External linksUniChem / ChemSpider / Brenda / PubChem / 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 12.01OCCS(=O)(c1c(c(c(S(=O)(=O)N)c(F)c1NC2CCc3c2cccc3)F)F)=O
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCc3ccccc23)c1F)[S](=O)(=O)CCO
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCC2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[C@H]2CCc3ccccc23)c1F)[S](=O)(=O)CCO
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F

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InChI

InChI 1.03InChI=1S/C17H17F3N2O5S2/c18-12-13(19)17(28(24,25)8-7-23)15(14(20)16(12)29(21,26)27)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,26,27)/t11-/m0/s1

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InChIKey

InChI 1.03WMOJSIMFSAOOLP-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
OpenEye OEToolkits 1.9.23-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,5,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)benzenesulfonamide

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PDB entries

Showing all 3 items

PDB-5drs:
Crystal structure of human carbonic anhydraseisozyme II with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

PDB-5llo:
Crystal structure of human carbonic anhydrase isozyme XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hy-droxyethyl)sulfonyl]benzenesulfonamide

PDB-6yh7:
Crystal structure of chimeric carbonic anhydrase XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

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