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BioLiP

PDB CCD ID: E2N
Number of entries in BioLiP: 2
Chemical formula: C13 H11 F3 N2 O4
InChI: InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21)
InChIKey: ZOSMQYUVHWSYCZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F)F
Name:1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
ChEMBL: CHEMBL4458056
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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