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- ChemComp-1KL: methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1KL
NameName: methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate

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Chemical information

Composition
Formula: C24H23N3O4S / Number of atoms: 55 / Formula weight: 449.522 / Formal charge: 0
Others

5hin

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1KL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HIN
History
Create componentJan 15, 2016
Initial releaseJul 20, 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(=O)OC)(C#N)=C1\SCC(N1c2ccc(cc2)C(Nc3ccc(cc3)C(C)(C)C)=O)=O
CACTVS 3.385COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(cc2)C(=O)Nc3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 2.0.4CC(C)(C)c1ccc(cc1)NC(=O)c2ccc(cc2)N3C(=O)CSC3=C(C#N)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(cc2)C(=O)Nc3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 2.0.4CC(C)(C)c1ccc(cc1)NC(=O)c2ccc(cc2)N\3C(=O)CS/C3=C(/C#N)\C(=O)OC

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InChI

InChI 1.03InChI=1S/C24H23N3O4S/c1-24(2,3)16-7-9-17(10-8-16)26-21(29)15-5-11-18(12-6-15)27-20(28)14-32-22(27)19(13-25)23(30)31-4/h5-12H,14H2,1-4H3,(H,26,29)/b22-19-

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InChIKey

InChI 1.03JBCLOAAJLMUGLP-QOCHGBHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
OpenEye OEToolkits 2.0.4methyl (2~{Z})-2-[3-[4-[(4-~{tert}-butylphenyl)carbamoyl]phenyl]-4-oxidanylidene-1,3-thiazolidin-2-ylidene]-2-cyano-ethanoate

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PDB entries

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PDB-5hin:
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 18L compound

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