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- ChemComp-U3A: 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: U3A
NameName: 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide

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Chemical information

Composition
Formula: C20H17F3N4O4 / Number of atoms: 48 / Formula weight: 434.369 / Formal charge: 0
Others

6wij

Type: non-polymer / PDB classification: HETAIN / Three letter code: U3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WIJ
History
Create componentApr 10, 2020
Initial releaseApr 14, 2021
External linksUniChem / ChemSpider / 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 12.01C=2(NC(c1ccccc1C(F)(F)F)=NC(C=2O)=O)C(NCCc3ccnc(c3)OC)=O
CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F)(F)F)ccn1
OpenEye OEToolkits 2.0.7COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F)(F)F)ccn1
OpenEye OEToolkits 2.0.7COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-4-2-3-5-13(12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30)

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InChIKey

InChI 1.03AUIOMZXCKKSZAA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[2-(2-methoxypyridin-4-yl)ethyl]-5-oxidanyl-4-oxidanylidene-2-[2-(trifluoromethyl)phenyl]-1~{H}-pyrimidine-6-carboxamide

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PDB entries

Showing all 3 items

PDB-6wij:
The crystal structure of the 2009/H1N1/California PA endonuclease mutant I38T in complex with SJ000986448

PDB-6wj4:
The crystal structure of the 2009/H1N1/California PA endonuclease wild type in complex with SJ000986448

PDB-7k77:
The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ001008025

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