BioLiP

PDB

BioLiP

PDB CCD ID:

YEX

Number of entries in BioLiP:

Chemical formula:

C15 H12 N4 O

InChI:

InChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20)

InChIKey:

XHMYMTXQNURDOQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccc[nH]4
CACTVS 3.370	CC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4
ACDLabs 12.01	O=C1N2c4c(C(=CC2=NN1)C)ccc(c3cccn3)c4

Name:

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

ChEMBL:

CHEMBL1223526

ZINC:

ZINC000058582638

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).