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- ChemComp-XYK: (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XYK
NameName: (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid

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Chemical information

Composition
Formula: C17H10F3N3O3S2 / Number of atoms: 38 / Formula weight: 425.405 / Formal charge: 0
Others

8fh9

Type: non-polymer / PDB classification: HETAIN / Three letter code: XYK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FH9
History
Create componentDec 14, 2022
Initial releaseDec 20, 2023
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / PubChem / SureChEMBL / 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)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c2cscc21
CACTVS 3.385OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4cscc14
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4cscc4C(=N3)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4cscc14
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4cscc4C(=N3)CC(=O)O

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InChI

InChI 1.06InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)

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InChIKey

InChI 1.06ORQGHAJIWGGFJK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid
OpenEye OEToolkits 2.0.72-[4-oxidanylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-8fh9:
Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-007

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