BioLiP

PDB

BioLiP

PDB CCD ID:

YBP

Number of entries in BioLiP:

Chemical formula:

C12 H11 Cl N2 O

InChI:

InChI=1S/C12H11ClN2O/c1-2-11(16)14-10-7-6-8-4-3-5-9(13)12(8)15-10/h3-7H,2H2,1H3,(H,14,15,16)

InChIKey:

YMMWAAJZXZXXIN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1ccc2cccc(Cl)c2n1
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc2cccc(c2n1)Cl

Name:

~{N}-(8-chloranylquinolin-2-yl)propanamide

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).