BioLiP

PDB

BioLiP

PDB CCD ID:

T62

Number of entries in BioLiP:

Chemical formula:

C16 H13 N5 O2

InChI:

InChI=1S/C16H13N5O2/c17-16-19-15-12-3-1-2-4-13(12)18-14(21(15)20-16)7-9-5-10(22)8-11(23)6-9/h1-6,8,22-23H,7H2,(H2,17,20)

InChIKey:

DXCBGOVJQFRCDX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(n3nc(nc3c2c1cccc2)N)Cc4cc(O)cc(O)c4
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c3nc(nn3c(n2)Cc4cc(cc(c4)O)O)N
CACTVS 3.385	Nc1nn2c(Cc3cc(O)cc(O)c3)nc4ccccc4c2n1

Name:

5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol

ChEMBL:

CHEMBL3309986

ZINC:

ZINC000098209436

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).