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- ChemComp-TLR: 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluo... -

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Basic information

EntryDatabase: PDB chemical components / ID: TLR
NameName: 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide

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Chemical information

Composition
Formula: C21H19F3N4O4 / Number of atoms: 51 / Formula weight: 448.395 / Formal charge: 0
Others

8dtw

Type: non-polymer / PDB classification: HETAIN / Three letter code: TLR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DTW
History
Create componentJul 27, 2022
Initial releaseSep 21, 2022
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 12.01OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccnc(OC)c1
CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccn1
OpenEye OEToolkits 2.0.7COc1cc(ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccn1
OpenEye OEToolkits 2.0.7COc1cc(ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O

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InChI

InChI 1.06InChI=1S/C21H19F3N4O4/c1-32-16-10-12(6-8-25-16)7-9-26-19(30)17-18(29)20(31)28-15(27-17)11-13-4-2-3-5-14(13)21(22,23)24/h2-6,8,10,29H,7,9,11H2,1H3,(H,26,30)(H,27,28,31)

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InChIKey

InChI 1.06HQLCGOWZNYRHNI-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]methyl}-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[2-(2-methoxypyridin-4-yl)ethyl]-5-oxidanyl-6-oxidanylidene-2-[[2-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-8dtw:
The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023036

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