SEQ2FUN

BioLiP

PDB CCD ID: A1IJO
Number of entries in BioLiP: 1
Chemical formula: C21 H17 F3 N2 O5
InChI: InChI=1S/C21H17F3N2O5/c1-12-13(4-3-5-17(12)21(22,23)24)10-26-18(27)16(19(28)29)11-25(20(26)30)14-6-8-15(31-2)9-7-14/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKey: WMYXGENPWOLFCF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)OC)C(=O)O
CACTVS 3.385COc1ccc(cc1)N2C=C(C(O)=O)C(=O)N(Cc3cccc(c3C)C(F)(F)F)C2=O
Name:1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).