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

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Basic information

EntryDatabase: PDB chemical components / ID: UTE
NameName: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
Synonyms: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile

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Chemical information

Composition
Formula: C20H14F3N3O3 / Number of atoms: 43 / Formula weight: 401.339 / Formal charge: 0
Others

7nwe

Type: non-polymer / PDB classification: HETAIN / Three letter code: UTE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NWE
History
Create componentMar 17, 2021
Initial releaseNov 2, 2022
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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)c(C)cc2C#N
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)C)N3C(=O)C=C(NC3=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(C)cc2C#N
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)C)N3C(=O)C=C(NC3=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H14F3N3O3/c1-11-5-3-4-6-15(11)29-16-8-14(12(2)7-13(16)10-24)26-18(27)9-17(20(21,22)23)25-19(26)28/h3-9H,1-2H3,(H,25,28)

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InChIKey

InChI 1.03XSDNYWMZDXTSBT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nwe:
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 10

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