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- ChemComp-UTQ: 3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1H-pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: UTQ
NameName: 3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
Synonyms: 3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1~{H}-pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C13H10ClF3N2O4 / Number of atoms: 33 / Formula weight: 350.678 / Formal charge: 0
Others

7nwc

Type: non-polymer / PDB classification: HETAIN / Three letter code: UTQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NWC
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 3.385COc1cc(OC)c(cc1Cl)N2C(=O)NC(=CC2=O)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1cc(c(cc1N2C(=O)C=C(NC2=O)C(F)(F)F)Cl)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)c(cc1Cl)N2C(=O)NC(=CC2=O)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1cc(c(cc1N2C(=O)C=C(NC2=O)C(F)(F)F)Cl)OC

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InChI

InChI 1.03InChI=1S/C13H10ClF3N2O4/c1-22-8-4-9(23-2)7(3-6(8)14)19-11(20)5-10(13(15,16)17)18-12(19)21/h3-5H,1-2H3,(H,18,21)

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InChIKey

InChI 1.03GGXGVBQCYFQKID-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nwc:
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 2

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