BioLiP

PDB

BioLiP

PDB CCD ID:

Q6C

Number of entries in BioLiP:

Chemical formula:

C10 H11 Cl F N O3

InChI:

InChI=1S/C10H11ClFNO3/c1-2-16-10(15)8(12)9(14)7-5-6(11)3-4-13-7/h3-5,8-9,14H,2H2,1H3

InChIKey:

WYVKMXKNWISSSH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)[C@@H](F)[C@H](O)c1cc(Cl)ccn1
ACDLabs 12.01	Clc1ccnc(c1)C(O)C(F)C(=O)OCC
CACTVS 3.385	CCOC(=O)[CH](F)[CH](O)c1cc(Cl)ccn1
OpenEye OEToolkits 2.0.7	CCOC(=O)C(C(c1cc(ccn1)Cl)O)F
OpenEye OEToolkits 2.0.7	CCOC(=O)[C@H]([C@@H](c1cc(ccn1)Cl)O)F

Name:

ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate

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).