BioLiP

PDB

BioLiP

PDB CCD ID:

XSL

Number of entries in BioLiP:

Chemical formula:

C16 H15 F3 N O5 P

InChI:

InChI=1S/C16H15F3NO5P/c17-12-6-2-1-5-11(12)16(18,19)10-20-15(21)9-25-13-7-3-4-8-14(13)26(22,23)24/h1-8H,9-10H2,(H,20,21)(H2,22,23,24)

InChIKey:

CHCODIRNBLMWLY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(CNC(=O)COc2ccccc2P(=O)(O)O)(F)F)F

Name:

[2-[2-[[2,2-bis(fluoranyl)-2-(2-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic 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).