BioLiP

PDB

BioLiP

PDB CCD ID:

Q4K

Number of entries in BioLiP:

Chemical formula:

C10 H11 Br F N O3

InChI:

InChI=1S/C10H11BrFNO3/c1-2-16-10(15)8(12)9(14)7-4-3-6(11)5-13-7/h3-5,8-9,14H,2H2,1H3/t8-,9+/m0/s1

InChIKey:

JAJULJUIZXJSOC-DTWKUNHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)[C@H]([C@@H](c1ccc(cn1)Br)O)F
OpenEye OEToolkits 2.0.7	CCOC(=O)C(C(c1ccc(cn1)Br)O)F
CACTVS 3.385	CCOC(=O)[CH](F)[CH](O)c1ccc(Br)cn1
CACTVS 3.385	CCOC(=O)[C@@H](F)[C@H](O)c1ccc(Br)cn1

Name:

ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-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).