BioLiP

PDB

BioLiP

PDB CCD ID:

F7L

Number of entries in BioLiP:

Chemical formula:

C14 H20 F N O2

InChI:

InChI=1S/C14H20FNO2/c15-14-6-2-1-5-12(14)10-18-11-13(17)9-16-7-3-4-8-16/h1-2,5-6,13,17H,3-4,7-11H2/t13-/m0/s1

InChIKey:

HWPXULNASVXWSB-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O[C@H](COCc1ccccc1F)CN2CCCC2
ACDLabs 12.01	Fc1ccccc1COCC(O)CN2CCCC2
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)COC[C@H](CN2CCCC2)O)F
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)COCC(CN2CCCC2)O)F
CACTVS 3.370	O[CH](COCc1ccccc1F)CN2CCCC2

Name:

(2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-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).