SEQ2FUN

BioLiP

PDB CCD ID: Y07
Number of entries in BioLiP: 1
Chemical formula: C15 H12 Cl F3 N O5 P
InChI: InChI=1S/C15H12ClF3NO5P/c16-10-6-5-9(15(17,18)19)7-11(10)20-14(21)8-25-12-3-1-2-4-13(12)26(22,23)24/h1-7H,8H2,(H,20,21)(H2,22,23,24)
InChIKey: JQGAEOCOPMLHLZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)P(=O)(O)O
ACDLabs 12.01Clc2ccc(cc2NC(=O)COc1ccccc1P(=O)(O)O)C(F)(F)F
Name:[2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid
ZINC: ZINC000009306431
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).