BioLiP

PDB

BioLiP

PDB CCD ID:

SQY

Number of entries in BioLiP:

Chemical formula:

C15 H14 Br N O2

InChI:

InChI=1S/C15H14BrNO2/c1-19-15(18)14(12-6-8-17-9-7-12)10-11-2-4-13(16)5-3-11/h2-9,14H,10H2,1H3/t14-/m1/s1

InChIKey:

FZQHFNVUFKNKLS-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)C(Cc1ccc(cc1)Br)c2ccncc2
OpenEye OEToolkits 2.0.6	COC(=O)[C@H](Cc1ccc(cc1)Br)c2ccncc2
CACTVS 3.385	COC(=O)[CH](Cc1ccc(Br)cc1)c2ccncc2
CACTVS 3.385	COC(=O)[C@H](Cc1ccc(Br)cc1)c2ccncc2

Name:

methyl (2~{R})-3-(4-bromophenyl)-2-pyridin-4-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).