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- ChemComp-7UN: (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7UN
NameName: (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one

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Chemical information

Composition
Formula: C23H16ClF3N6O / Number of atoms: 50 / Formula weight: 484.861 / Formal charge: 0
Others

7rwg

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RWG
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(c3cc4cn(C)nc4cc3)C(=O)C(c3ccc(Cl)cc3)=C2N=1
CACTVS 3.385Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(Cl)cc5)NCC(F)(F)F
OpenEye OEToolkits 2.0.7Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(cc5)Cl)NCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(Cl)cc5)NCC(F)(F)F
OpenEye OEToolkits 2.0.7Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(cc5)Cl)NCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H16ClF3N6O/c1-32-10-14-8-17(6-7-18(14)31-32)33-11-15-9-28-22(29-12-23(25,26)27)30-20(15)19(21(33)34)13-2-4-16(24)5-3-13/h2-11H,12H2,1H3,(H,29,30)

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InChIKey

InChI 1.03XXCYDSDPIJJBSI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7(6H)-one
OpenEye OEToolkits 2.0.78-(4-chlorophenyl)-6-(2-methylindazol-5-yl)-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-7rwg:
"Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-43192

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