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- ChemComp-J8V: 3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: J8V
NameName: 3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid

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Chemical information

Composition
Formula: C20H13F3N2O5 / Number of atoms: 43 / Formula weight: 418.323 / Formal charge: 0
Others

6m92

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J8V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M92
History
Create componentAug 23, 2018
Modify value orderAug 27, 2018
Initial releaseApr 3, 2019
External linksUniChem / ChemSpider / PubChem / 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=2(Oc1ccccc1)C=C(C(F)(F)F)NC(C=2C(=O)Nc3cc(ccc3)C(O)=O)=O
CACTVS 3.385OC(=O)c1cccc(NC(=O)C2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)Nc3cccc(c3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(NC(=O)C2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)Nc3cccc(c3)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H13F3N2O5/c21-20(22,23)15-10-14(30-13-7-2-1-3-8-13)16(18(27)25-15)17(26)24-12-6-4-5-11(9-12)19(28)29/h1-10H,(H,24,26)(H,25,27)(H,28,29)

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InChIKey

InChI 1.03QMARDTCIJVODCK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
OpenEye OEToolkits 2.0.63-[[2-oxidanylidene-4-phenoxy-6-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-6m92:
Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-2663 ternary complex

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