BioLiP

PDB

BioLiP

PDB CCD ID:

X8E

Number of entries in BioLiP:

Chemical formula:

C16 H12 N4 O

InChI:

InChI=1S/C16H12N4O/c1-10-8-15-18-19-16(21)20(15)14-9-12(2-3-13(10)14)11-4-6-17-7-5-11/h2-9H,1H3,(H,19,21)

InChIKey:

PKZCGWBROCHAKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccncc4
ACDLabs 10.04	O=C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4
CACTVS 3.352	CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4

Name:

5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE

ChEMBL:

CHEMBL1223458

ZINC:

ZINC000038527076

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).