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BioLiP

PDB CCD ID: TLR
Number of entries in BioLiP: 1
Chemical formula: C21 H19 F3 N4 O4
InChI: InChI=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)
InChIKey: HQLCGOWZNYRHNI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
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
Name:5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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