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BioLiP

PDB CCD ID: IAU
Number of entries in BioLiP: 1
Chemical formula: C16 H11 F3 N4 O4
InChI: InChI=1S/C16H11F3N4O4/c17-16(18,19)27-12-3-1-2-10(4-12)9-26-13-6-20-15(21-7-13)23-8-11(5-22-23)14(24)25/h1-8H,9H2,(H,24,25)
InChIKey: LCLDWDBSMQPBKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cnn(c1)c2ncc(OCc3cccc(OC(F)(F)F)c3)cn2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)COc2cnc(nc2)n3cc(cn3)C(=O)O
Name:1-[5-[[3-(trifluoromethyloxy)phenyl]methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid
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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