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- ChemComp-UUQ: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: UUQ
NameName: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile
Synonyms: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile

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Chemical information

Composition
Formula: C23H14F3N3O3 / Number of atoms: 46 / Formula weight: 437.371 / Formal charge: 0
Others

7ny2

Type: non-polymer / PDB classification: HETAIN / Three letter code: UUQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NY2
History
Create componentMar 21, 2021
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / ChEMBL / SureChEMBL / 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 3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c4ccccc4c2C#N
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c3ccccc3c2C#N)N4C(=O)C=C(NC4=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c4ccccc4c2C#N
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c3ccccc3c2C#N)N4C(=O)C=C(NC4=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H14F3N3O3/c1-13-6-2-5-9-18(13)32-19-10-17(15-8-4-3-7-14(15)16(19)12-27)29-21(30)11-20(23(24,25)26)28-22(29)31/h2-11H,1H3,(H,28,31)

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InChIKey

InChI 1.03JBKRLZPXWNTYBD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ny2:
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 35

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