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- ChemComp-7OB: 4-oxidanylidene-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7OB
NameName: 4-oxidanylidene-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
Synonyms: Triflumezopyrim

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Chemical information

Composition
Formula: C20H13F3N4O2 / Number of atoms: 42 / Formula weight: 398.338 / Formal charge: 0
Others

7pe5

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7OB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PE5
History
Create componentAug 10, 2021
Modify synonymsSep 2, 2021
Initial releaseFeb 2, 2022
External linksUniChem / ChemSpider / ChemicalBook / CompTox / PubChem / PubChem_TPharma / 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 3.385[O-]C1=C(C(=O)N2C=CC=CC2=[N+]1Cc3cncnc3)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C2=C([N+](=C3C=CC=CN3C2=O)Cc4cncnc4)[O-]

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SMILES CANONICAL

CACTVS 3.385[O-]C1=C(C(=O)N2C=CC=CC2=[N+]1Cc3cncnc3)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C2=C([N+](=C3C=CC=CN3C2=O)Cc4cncnc4)[O-]

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InChI

InChI 1.03InChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2

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InChIKey

InChI 1.03LHZOTJOOBRODLL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pe5:
Crystal structure of Lymnaea stagnalis Acetylcholine-binding protein (Ls-AChBP) Q55R/M114V double mutant complexed with Triflumezopyrim

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