BioLiP

PDB

BioLiP

PDB CCD ID:

QCL

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O3

InChI:

InChI=1S/C16H20N2O3/c1-3-10(4-2)9-21-14-8-13(16(19)20)18-15-11(14)6-5-7-12(15)17/h5-8,10H,3-4,9,17H2,1-2H3,(H,19,20)

InChIKey:

KNUNTLVQQZHNHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)COc1cc(nc2c(N)cccc12)C(O)=O
OpenEye OEToolkits 2.0.7	CCC(CC)COc1cc(nc2c1cccc2N)C(=O)O

Name:

8-azanyl-4-(2-ethylbutoxy)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).