BioLiP

PDB

BioLiP

PDB CCD ID:

TQ1

Number of entries in BioLiP:

Chemical formula:

C15 H12 N4 O2

InChI:

InChI=1S/C15H12N4O2/c20-8-10-7-14-17-18-15(21)19(14)13-6-9(3-4-11(10)13)12-2-1-5-16-12/h1-7,16,20H,8H2,(H,18,21)

InChIKey:

FEKDFTQZRBQDGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc([nH]c1)c2ccc3c(c2)N4C(=NNC4=O)C=C3CO
ACDLabs 12.01	O=C1N2c4c(C(=CC2=NN1)CO)ccc(c3cccn3)c4
CACTVS 3.370	OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4

Name:

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

ChEMBL:

CHEMBL2012881

ZINC:

ZINC000084602631

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).