BioLiP

PDB

BioLiP

PDB CCD ID:

QOL

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O5

InChI:

InChI=1S/C14H16N2O5/c15-10-3-1-2-9-12(21-7-8(5-17)6-18)4-11(14(19)20)16-13(9)10/h1-4,8,17-18H,5-7,15H2,(H,19,20)

InChIKey:

XJOGBGMOAHLDPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc(nc2c(c1)N)C(=O)O)OCC(CO)CO
CACTVS 3.385	Nc1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O

Name:

8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde

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).