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- ChemComp-OQT: 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluoroben... -

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Basic information

EntryDatabase: PDB chemical components / ID: OQT
NameName: 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide
Synonyms: 2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide

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Chemical information

Composition
Formula: C16H13F3N2O2S / Number of atoms: 37 / Formula weight: 354.347 / Formal charge: 0
Others

6yh8

Type: non-polymer / PDB classification: HETAIN / Three letter code: OQT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YH8
History
Create componentMar 30, 2020
Modify synonymsJun 5, 2020
Initial releaseApr 7, 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 3.385N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[CH]2C=CCc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC=CC2Nc3c(cc(c(c3S(=O)(=O)N)F)F)F

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[C@H]2C=CCc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC=C[C@@H]2Nc3c(cc(c(c3S(=O)(=O)N)F)F)F

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InChI

InChI 1.03InChI=1S/C16H13F3N2O2S/c17-11-8-12(18)15(16(14(11)19)24(20,22)23)21-13-7-3-5-9-4-1-2-6-10(9)13/h1-4,6-8,13,21H,5H2,(H2,20,22,23)/t13-/m0/s1

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InChIKey

InChI 1.03ILONVCLABRPQHC-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-6yh8:
Crystal structure of chimeric carbonic anhydrase XII with 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide

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