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- ChemComp-EC8: N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: EC8
NameName: N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)-2-hydroxybenzamide

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Chemical information

Composition
Formula: C16H9F4N3O4 / Number of atoms: 36 / Formula weight: 383.254 / Formal charge: 0
Others

6fz4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EC8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FZ4
History
Create componentMar 14, 2018
Initial releaseJan 23, 2019
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385Oc1ccccc1C(=O)NN2C(=O)C(=O)Nc3cc(c(F)cc23)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)C(F)(F)F)F)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1C(=O)NN2C(=O)C(=O)Nc3cc(c(F)cc23)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)C(F)(F)F)F)O

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InChI

InChI 1.03InChI=1S/C16H9F4N3O4/c17-9-6-11-10(5-8(9)16(18,19)20)21-14(26)15(27)23(11)22-13(25)7-3-1-2-4-12(7)24/h1-6,24H,(H,21,26)(H,22,25)

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InChIKey

InChI 1.03MCKOVZZCGOMMIB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[7-fluoranyl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]-2-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-6fz4:
Structure of GluK1 ligand-binding domain in complex with N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)-2-hydroxybenzamide at 1.85 A resolution

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