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

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Basic information

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

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Chemical information

Composition
Formula: C17H17F3N2O3S2 / Number of atoms: 44 / Formula weight: 418.454 / Formal charge: 0
Others

5doh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5DU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DOH
History
Create componentSep 11, 2015
Initial releaseSep 28, 2016
External linksUniChem / ChemSpider / 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 12.01Fc1c(c(c(F)c(c1NC2CCc3c2cccc3)S(=O)(=O)N)F)SCCO
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[CH]2CCc3ccccc23
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCC2Nc3c(c(c(c(c3S(=O)(=O)N)F)F)SCCO)F

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]2CCc3ccccc23
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)N)F)F)SCCO)F

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InChI

InChI 1.03InChI=1S/C17H17F3N2O3S2/c18-12-13(19)17(27(21,24)25)15(14(20)16(12)26-8-7-23)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,24,25)/t11-/m0/s1

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InChIKey

InChI 1.03HYCVHVOZJGSFTR-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
OpenEye OEToolkits 1.9.22-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3,5,6-tris(fluoranyl)-4-(2-hydroxyethylsulfanyl)benzenesulfonamide

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PDB entries

Showing all 3 items

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

PDB-5ohh:
Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide

PDB-6rmx:
Human Carbonic anhydrase II mutant T199V bound by 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide

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