BioLiP

PDB

BioLiP

PDB CCD ID:

W2D

Number of entries in BioLiP:

Chemical formula:

C17 H14 N6 O4 S

InChI:

InChI=1S/C17H14N6O4S/c18-17-21-16-11-3-2-10(28(19,24)25)7-12(11)20-15(23(16)22-17)6-9-1-4-13-14(5-9)27-8-26-13/h1-5,7H,6,8H2,(H2,18,22)(H2,19,24,25)

InChIKey:

ZQQVJQOAKZOWGL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)S(=O)(=O)N)OCO2
ACDLabs 12.01	O=S(=O)(N)c1cc2nc(n3nc(nc3c2cc1)N)Cc4ccc5OCOc5c4
CACTVS 3.385	Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(ccc5c2n1)[S](N)(=O)=O

Name:

2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide

ChEMBL:

CHEMBL3309989

ZINC:

ZINC000098209544

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).