BioLiP

PDB

BioLiP

PDB CCD ID:

RJ7

Number of entries in BioLiP:

Chemical formula:

C10 H12 F N O3

InChI:

InChI=1S/C10H12FNO3/c1-2-15-10(14)8(11)9(13)7-4-3-5-12-6-7/h3-6,8-9,13H,2H2,1H3/t8-,9-/m0/s1

InChIKey:

WQTYAHVCEJEKSU-IUCAKERBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)C(C(c1cccnc1)O)F
CACTVS 3.385	CCOC(=O)[C@@H](F)[C@@H](O)c1cccnc1
CACTVS 3.385	CCOC(=O)[CH](F)[CH](O)c1cccnc1
ACDLabs 12.01	c1(cnccc1)C(C(C(OCC)=O)F)O
OpenEye OEToolkits 2.0.6	CCOC(=O)[C@H]([C@H](c1cccnc1)O)F

Name:

ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate

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).