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- ChemComp-V50: 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesu... -

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Basic information

EntryDatabase: PDB chemical components / ID: V50
NameName: 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide

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Chemical information

Composition
Formula: C12H9F4N3O2S2 / Number of atoms: 32 / Formula weight: 367.342 / Formal charge: 0
Others

4ht0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V50 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HT0
History
Create componentNov 6, 2012
Modify nameNov 7, 2012
Initial releaseApr 10, 2013
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(N)c2c(F)c(F)c(Sc1nc(cc(n1)C)C)c(F)c2F
CACTVS 3.370Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C

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SMILES CANONICAL

CACTVS 3.370Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C

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InChI

InChI 1.03InChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)

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InChIKey

InChI 1.03PKQIZTGHFBCYEN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2,3,5,6-tetrafluorobenzenesulfonamide
OpenEye OEToolkits 1.7.64-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide

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PDB entries

Showing all 5 items

PDB-4ht0:
Crystal structure of human carbonic anhydrase isozyme II with the inhibitor.

PDB-4ht2:
Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor.

PDB-6ql1:
Crystal structure of chimeric carbonic anhydrase VI with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide

PDB-6yhb:
Crystal structure of chimeric carbonic anhydrase XII with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide

PDB-7nzw:
Crystal structure of chimeric carbonic anhydrase VA with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide

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