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- ChemComp-L5H: ~{N}-[7-imidazol-1-yl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L5H
NameName: ~{N}-[7-imidazol-1-yl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]benzamide

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Chemical information

Composition
Formula: C19H12F3N5O3 / Number of atoms: 42 / Formula weight: 415.325 / Formal charge: 0
Others

6sbt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L5H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SBT
History
Create componentJul 22, 2019
Initial releaseOct 30, 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

CACTVS 3.385FC(F)(F)c1cc2NC(=O)C(=O)N(NC(=O)c3ccccc3)c2cc1n4ccnc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)C(F)(F)F)n4ccnc4

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc2NC(=O)C(=O)N(NC(=O)c3ccccc3)c2cc1n4ccnc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)C(F)(F)F)n4ccnc4

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InChI

InChI 1.03InChI=1S/C19H12F3N5O3/c20-19(21,22)12-8-13-15(9-14(12)26-7-6-23-10-26)27(18(30)17(29)24-13)25-16(28)11-4-2-1-3-5-11/h1-10H,(H,24,29)(H,25,28)

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InChIKey

InChI 1.03IOLCYQPDALFXJR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6sbt:
Structure of GluK1 ligand-binding domain (S1S2) in complex with N-(7-(1H-imidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl benzamide at 2.3 A resolution

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