SEQ2FUN

BioLiP

PDB CCD ID: W5K
Number of entries in BioLiP: 2
Chemical formula: C20 H26 F N O3
InChI: InChI=1S/C20H26FNO3/c1-3-20(25-14(2)13-24)17-9-8-15(12-19(17)22-10-11-23)16-6-4-5-7-18(16)21/h4-9,12,14,20,22-24H,3,10-11,13H2,1-2H3/t14-,20-/m1/s1
InChIKey: FZXGUZYCKURVPY-JLTOFOAXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](O[CH](C)CO)c1ccc(cc1NCCO)c2ccccc2F
CACTVS 3.385CC[C@@H](O[C@H](C)CO)c1ccc(cc1NCCO)c2ccccc2F
OpenEye OEToolkits 2.0.7CCC(c1ccc(cc1NCCO)c2ccccc2F)OC(C)CO
OpenEye OEToolkits 2.0.7CC[C@H](c1ccc(cc1NCCO)c2ccccc2F)O[C@H](C)CO
Name:(2~{R})-2-[(1~{R})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol
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).