BioLiP

PDB

BioLiP

PDB CCD ID:

DZV

Number of entries in BioLiP:

Chemical formula:

C23 H17 Cl N4 O3

InChI:

InChI=1S/C23H17ClN4O3/c1-31-19-12-6-9-16(20(19)29)21-25-26-23-27(13-14-7-2-4-10-17(14)24)22(30)15-8-3-5-11-18(15)28(21)23/h2-12,29H,13H2,1H3

InChIKey:

MUHNHVCFKYIXPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(c1O)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23
ACDLabs 12.01	C(c1c(cccc1)Cl)N2c5n(c3c(C2=O)cccc3)c(c4cccc(c4O)OC)nn5
OpenEye OEToolkits 2.0.6	COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccccc5Cl

Name:

4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

ChEMBL:

CHEMBL1434615

ZINC:

ZINC000008587875

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).