BioLiP

PDB

BioLiP

PDB CCD ID:

X8I

Number of entries in BioLiP:

Chemical formula:

C17 H13 N3 O2

InChI:

InChI=1S/C17H13N3O2/c1-10-7-16-18-19-17(22)20(16)15-6-5-12(9-14(10)15)11-3-2-4-13(21)8-11/h2-9,21H,1H3,(H,19,22)

InChIKey:

UWWPFTOELGGCIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O
ACDLabs 10.04	O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)cc4
CACTVS 3.352	CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O)c4

Name:

7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

ZINC:

ZINC000058651001

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).