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- ChemComp-2X9: {2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2X9
NameName: {2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-yl}acetic acid

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Chemical information

Composition
Formula: C17H13F3N2O2S / Number of atoms: 38 / Formula weight: 366.358 / Formal charge: 0
Others

4gca

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2X9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GCA
History
Create componentAug 14, 2012
Initial releaseJul 31, 2013
External linksUniChem / ChemSpider / 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 12.01O=C(O)Cc1cc(c(nc1C)C)Cc2nc3c(F)c(F)cc(F)c3s2
CACTVS 3.370Cc1nc(C)c(Cc2sc3c(F)cc(F)c(F)c3n2)cc1CC(O)=O
OpenEye OEToolkits 1.7.6Cc1c(cc(c(n1)C)CC(=O)O)Cc2nc3c(c(cc(c3s2)F)F)F

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SMILES CANONICAL

CACTVS 3.370Cc1nc(C)c(Cc2sc3c(F)cc(F)c(F)c3n2)cc1CC(O)=O
OpenEye OEToolkits 1.7.6Cc1c(cc(c(n1)C)CC(=O)O)Cc2nc3c(c(cc(c3s2)F)F)F

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InChI

InChI 1.03InChI=1S/C17H13F3N2O2S/c1-7-9(3-10(5-14(23)24)8(2)21-7)4-13-22-16-15(20)11(18)6-12(19)17(16)25-13/h3,6H,4-5H2,1-2H3,(H,23,24)

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InChIKey

InChI 1.03SGWFOCMKXJYHKO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-yl}acetic acid
OpenEye OEToolkits 1.7.62-[2,6-dimethyl-5-[[4,5,7-tris(fluoranyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4gca:
Complex of Aldose Reductase with inhibitor IDD 1219

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