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- ChemComp-3RV: 5-fluoro-2-{[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-4,5-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RV
NameName: 5-fluoro-2-{[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid

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Chemical information

Composition
Formula: C21H13FN2O3S / Number of atoms: 41 / Formula weight: 392.403 / Formal charge: 0
Others

4rk8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RK8
History
Create componentOct 15, 2014
Initial releaseNov 11, 2015
External linksUniChem / ChemSpider / PubChem / 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)c1cc(F)ccc1NC2=NC(=O)C(\S2)=C\c4c3ccccc3ccc4
CACTVS 3.385OC(=O)c1cc(F)ccc1NC2=NC(=O)C(S2)=Cc3cccc4ccccc34
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2C=C3C(=O)N=C(S3)Nc4ccc(cc4C(=O)O)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(F)ccc1NC2=NC(=O)/C(S2)=C/c3cccc4ccccc34
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2/C=C\3/C(=O)N=C(S3)Nc4ccc(cc4C(=O)O)F

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InChI

InChI 1.03InChI=1S/C21H13FN2O3S/c22-14-8-9-17(16(11-14)20(26)27)23-21-24-19(25)18(28-21)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-11H,(H,26,27)(H,23,24,25)/b18-10-

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InChIKey

InChI 1.03SWEIVYMGBOSFGN-ZDLGFXPLSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-fluoro-2-{[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid
OpenEye OEToolkits 1.7.65-fluoranyl-2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxidanylidene-1,3-thiazol-2-yl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4rk8:
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A356

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