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- ChemComp-UUZ: 3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluorome... -

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Basic information

EntryDatabase: PDB chemical components / ID: UUZ
NameName: 3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{H}-pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C22H14ClF3N2O3 / Number of atoms: 45 / Formula weight: 446.806 / Formal charge: 0
Others

7nya

Type: non-polymer / PDB classification: HETAIN / Three letter code: UUZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NYA
History
Create componentMar 22, 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)CC(=NC3=O)C(F)(F)F)c4ccccc4c2Cl
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c3ccccc3c2Cl)N4C(=O)CC(=NC4=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1Oc2cc(N3C(=O)CC(=NC3=O)C(F)(F)F)c4ccccc4c2Cl
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c3ccccc3c2Cl)N4C(=O)CC(=NC4=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H14ClF3N2O3/c1-12-6-2-5-9-16(12)31-17-10-15(13-7-3-4-8-14(13)20(17)23)28-19(29)11-18(22(24,25)26)27-21(28)30/h2-10H,11H2,1H3

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InChIKey

InChI 1.03PRDYNMSOAPXRSB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nya:
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR BAY-069 (COMPOUND 36)

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