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- ChemComp-18X: methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 18X
NameName: methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

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Chemical information

Composition
Formula: C19H13FN2O3S / Number of atoms: 39 / Formula weight: 368.382 / Formal charge: 0
Others

4zl1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 18X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZL1
History
Create componentMay 8, 2015
Initial releaseMay 4, 2016
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 12.01C(\C(OC)=O)(C#N)=C1\SCC(N1c2ccc(cc2F)c3ccccc3)=O
CACTVS 3.385COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(cc2F)c3ccccc3
OpenEye OEToolkits 1.9.2COC(=O)C(=C1N(C(=O)CS1)c2ccc(cc2F)c3ccccc3)C#N

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SMILES CANONICAL

CACTVS 3.385COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccc(cc2F)c3ccccc3
OpenEye OEToolkits 1.9.2COC(=O)/C(=C\1/N(C(=O)CS1)c2ccc(cc2F)c3ccccc3)/C#N

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InChI

InChI 1.03InChI=1S/C19H13FN2O3S/c1-25-19(24)14(10-21)18-22(17(23)11-26-18)16-8-7-13(9-15(16)20)12-5-3-2-4-6-12/h2-9H,11H2,1H3/b18-14-

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InChIKey

InChI 1.03LPVBNESBSNMJKY-JXAWBTAJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
OpenEye OEToolkits 1.9.2methyl (2Z)-2-cyano-2-[3-(2-fluoranyl-4-phenyl-phenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate

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PDB entries

Showing all 1 items

PDB-4zl1:
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 18X at 1.86 A resolution

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