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BioLiP

PDB CCD ID: XSL
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2F
OpenEye OEToolkits 2.0.7c1ccc(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, 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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