SEQ2FUN

BioLiP

PDB CCD ID: 0KB
Number of entries in BioLiP: 1
Chemical formula: C15 H13 F3 N O5 P
InChI: InChI=1S/C15H13F3NO5P/c16-15(17,18)10-4-3-5-11(8-10)19-14(20)9-24-12-6-1-2-7-13(12)25(21,22)23/h1-8H,9H2,(H,19,20)(H2,21,22,23)
InChIKey: DQWLOEBUOMVYPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(F)(F)F)P(=O)(O)O
ACDLabs 12.01FC(F)(F)c1cc(ccc1)NC(=O)COc2ccccc2P(=O)(O)O
CACTVS 3.370O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(c2)C(F)(F)F
Name:[2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
ChEMBL: CHEMBL3747183
ZINC: ZINC000009305945
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).