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BioLiP

PDB CCD ID: A9Q
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)CN2Cc3cc(c(cc3NC2=O)OS(=O)(=O)N)OC)OC
CACTVS 3.385COc1ccc(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, Peter L 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).

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