BioLiP

PDB

BioLiP

PDB CCD ID:

5SB

Number of entries in BioLiP:

Chemical formula:

C14 H12 N4 O

InChI:

InChI=1S/C14H12N4O/c1-9(19)18-13-5-4-11(10-7-16-17-8-10)12-3-2-6-15-14(12)13/h2-8H,1H3,(H,16,17)(H,18,19)

InChIKey:

QUBRUQFHLRIPBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Nc1ccc(c2c[nH]nc2)c3cccnc13
OpenEye OEToolkits 2.0.4	CC(=O)Nc1ccc(c2c1nccc2)c3c[nH]nc3

Name:

~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide

ZINC:

ZINC000032541482

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).