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BioLiP

PDB CCD ID: U9U
Number of entries in BioLiP: 2
Chemical formula: C20 H17 F3 N4 O3
InChI: InChI=1S/C20H17F3N4O3/c21-20(22,23)14-4-2-1-3-13(14)11-15-26-16(17(28)19(30)27-15)18(29)25-10-7-12-5-8-24-9-6-12/h1-6,8-9,28H,7,10-11H2,(H,25,29)(H,26,27,30)
InChIKey: FACMTIGIIYGQOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC2=NC(=O)C(=C(N2)C(=O)NCCc3ccncc3)O)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccccc1CC1=NC(=O)C(O)=C(N1)C(=O)NCCc1ccncc1
Name:5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-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).
  • 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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