SEQ2FUN

BioLiP

PDB CCD ID: A1H42
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N3 O3
InChI: InChI=1S/C18H19N3O3/c1-18(2,3)12-9-7-11(8-10-12)16-19-15-13(17(22)20-16)5-4-6-14(15)21(23)24/h4-10,23-24H,1-3H3,(H,19,20,22)
InChIKey: FNEBRGXJZPEDQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3N(O)O)C(=O)N2
CACTVS 3.385CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3C(=O)N2)N(O)O
Name:8-[bis(oxidanyl)amino]-2-(4-~{tert}-butylphenyl)-3~{H}-quinazolin-4-one
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).