BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3P

Number of entries in BioLiP:

Chemical formula:

C13 H15 F O3

InChI:

InChI=1S/C13H15FO3/c1-2-9-3-4-12(17-8-10(14)7-15)13-11(9)5-6-16-13/h3-6,10,15H,2,7-8H2,1H3/t10-/m0/s1

InChIKey:

JHNOWMZIFWNJQX-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccc(OC[C@@H](F)CO)c2occc12
OpenEye OEToolkits 2.0.7	CCc1ccc(c2c1cco2)OC[C@H](CO)F
CACTVS 3.385	CCc1ccc(OC[CH](F)CO)c2occc12
OpenEye OEToolkits 2.0.7	CCc1ccc(c2c1cco2)OCC(CO)F

Name:

(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-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).