BioLiP

PDB

BioLiP

PDB CCD ID:

A9Q

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O7 S

InChI:

InChI=1S/C18H21N3O7S/c1-25-13-4-5-15(26-2)12(6-13)10-21-9-11-7-16(27-3)17(28-29(19,23)24)8-14(11)20-18(21)22/h4-8H,9-10H2,1-3H3,(H,20,22)(H2,19,23,24)

InChIKey:

WJGQGBUMUIXTOY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(c(c1)CN2Cc3cc(c(cc3NC2=O)OS(=O)(=O)N)OC)OC
CACTVS 3.385	COc1ccc(OC)c(CN2Cc3cc(OC)c(O[S](N)(=O)=O)cc3NC2=O)c1

Name:

3-(2,5-Dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-dihydroquinazolin-2(1H)-one

ChEMBL:

CHEMBL4076982

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).