SEQ2FUN

BioLiP

PDB CCD ID: JQF
Number of entries in BioLiP: 2
Chemical formula: C19 H19 N3 O2
InChI: InChI=1S/C19H19N3O2/c1-12(2)11-17(23)20-14-9-7-13(8-10-14)18-21-16-6-4-3-5-15(16)19(24)22-18/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKey: IJWQZPJVSBDCPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C(Nc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)CC(C)C
Name:3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE
ChEMBL: CHEMBL1572993
ZINC: ZINC000018051544
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).