BioLiP

PDB

BioLiP

PDB CCD ID:

DZS

Number of entries in BioLiP:

Chemical formula:

C23 H15 Cl N4 O4

InChI:

InChI=1S/C23H15ClN4O4/c24-17-7-3-1-5-14(17)12-27-21(30)15-6-2-4-8-18(15)28-20(25-26-23(27)28)16-11-13(22(31)32)9-10-19(16)29/h1-11,29H,12H2,(H,31,32)

InChIKey:

AEJITBHMBLVYPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(O)c(c1)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)CN2c3nnc(n3-c4ccccc4C2=O)c5cc(ccc5O)C(=O)O)Cl
ACDLabs 12.01	c2cc1C(=O)N(c4n(c1cc2)c(c3cc(C(O)=O)ccc3O)nn4)Cc5c(cccc5)Cl

Name:

3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid

ChEMBL:

CHEMBL4754197

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).