SEQ2FUN

BioLiP

PDB CCD ID: PW1
Number of entries in BioLiP: 2
Chemical formula: C13 H12 F2 N O
InChI: InChI=1S/C13H11F2NO/c14-11-7-6-9(8-16)12(15)13(11)17-10-4-2-1-3-5-10/h1-7H,8,16H2/p+1
InChIKey: OPHNCLQYKIKHON-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)Oc2c(ccc(c2F)C[NH3+])F
ACDLabs 12.01Fc2c(ccc(F)c2Oc1ccccc1)C[NH3+]
CACTVS 3.385[NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F
Name:[2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium
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).