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- ChemComp-7UI: 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7UI
NameName: 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol

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Chemical information

Composition
Formula: C22H16BrF3N4O2 / Number of atoms: 48 / Formula weight: 505.287 / Formal charge: 0
Others

7rwh

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7UI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RWH
History
Create componentAug 20, 2021
Initial releaseMar 23, 2022
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)CNC=1N=CC2=CN(C(=O)C(=C2N=1)c1ccc(Br)cc1)c1ccc(OC)cc1
CACTVS 3.385COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)F
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(cc4)Br)NCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)F
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(cc4)Br)NCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H16BrF3N4O2/c1-32-17-8-6-16(7-9-17)30-11-14-10-27-21(28-12-22(24,25)26)29-19(14)18(20(30)31)13-2-4-15(23)5-3-13/h2-11H,12H2,1H3,(H,28,29)

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InChIKey

InChI 1.03QHXQQFITXAUNPR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7(6H)-one
OpenEye OEToolkits 2.0.78-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-7rwh:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-41998

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