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- ChemComp-ZK1: {[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquino... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZK1
NameName: {[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl]methyl}phosphonic acid
Synonyms: [[3,4-Dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluorom ethyl)-1(2H)-quinoxalinyl]methyl]phosphonic acid
Commentmedication*YM

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Chemical information

Composition
Formula: C14H15F3N3O6P / Number of atoms: 42 / Formula weight: 409.254 / Formal charge: 0
Others

3kg2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KG2
History
Create componentNov 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 3.352O[P](O)(=O)CN1C(=O)C(=O)Nc2cc(c(cc12)N3CCOCC3)C(F)(F)F
OpenEye OEToolkits 1.7.0c1c(c(cc2c1NC(=O)C(=O)N2CP(=O)(O)O)N3CCOCC3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.352O[P](O)(=O)CN1C(=O)C(=O)Nc2cc(c(cc12)N3CCOCC3)C(F)(F)F
OpenEye OEToolkits 1.7.0c1c(c(cc2c1NC(=O)C(=O)N2CP(=O)(O)O)N3CCOCC3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)

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InChIKey

InChI 1.03WZMQMKNCWDCCMT-UHFFFAOYSA-N

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