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- ChemComp-7L7: methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7L7
NameName: methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate

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Chemical information

Composition
Formula: C13H9FN2O3S / Number of atoms: 29 / Formula weight: 292.286 / Formal charge: 0
Others

5h73

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7L7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5H73
History
Create componentNov 18, 2016
Initial releaseJul 26, 2017
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

CACTVS 3.385COC(=O)C(C#N)=C1SCC(=O)N1c2ccccc2F
OpenEye OEToolkits 2.0.6COC(=O)C(=C1N(C(=O)CS1)c2ccccc2F)C#N

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SMILES CANONICAL

CACTVS 3.385COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccccc2F
OpenEye OEToolkits 2.0.6COC(=O)/C(=C\1/N(C(=O)CS1)c2ccccc2F)/C#N

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InChI

InChI 1.03InChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8-

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InChIKey

InChI 1.03HTTRHNVVYSAQQD-WQLSENKSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate

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PDB entries

Showing all 1 items

PDB-5h73:
Crystal structure of human DHODH with 18F

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