SEQ2FUN

BioLiP

PDB CCD ID: 29F
Number of entries in BioLiP: 4
Chemical formula: C18 H18 N2 O
InChI: InChI=1S/C18H18N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11H,1-3H3,(H,19,20,21)
InChIKey: QTABKBZRAZXDQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c3ccccc3N=C(c1ccc(cc1)C(C)(C)C)N2
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Name:2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one
ChEMBL: CHEMBL4290134
ZINC: ZINC000018167343
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).