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- ChemComp-J91: 2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: J91
NameName: 2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid

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Chemical information

Composition
Formula: C20H12F4N2O5 / Number of atoms: 43 / Formula weight: 436.313 / Formal charge: 0
Others

6m90

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J91 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M90
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(c2c(Oc1c(cccc1)F)c(ccc2)NC(=O)C3=CC=C(C(F)(F)F)NC3=O)(=O)O
CACTVS 3.385OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c1Oc3ccccc3F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)Oc2c(cccc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c1Oc3ccccc3F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)Oc2c(cccc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F

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InChI

InChI 1.03InChI=1S/C20H12F4N2O5/c21-12-5-1-2-7-14(12)31-16-10(19(29)30)4-3-6-13(16)25-17(27)11-8-9-15(20(22,23)24)26-18(11)28/h1-9H,(H,25,27)(H,26,28)(H,29,30)

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InChIKey

InChI 1.03KMUJGCDCPZZCCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
OpenEye OEToolkits 2.0.62-(2-fluoranylphenoxy)-3-[[2-oxidanylidene-6-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-6m90:
Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-2776 ternary complex

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