SEQ2FUN

BioLiP

PDB CCD ID: AAV
Number of entries in BioLiP: 1
Chemical formula: C24 H24 N6 O3
InChI: InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
InChIKey: SWLHHASUIJPBPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5
ACDLabs 12.01O=C(c4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4)C)Nc5nocc5
OpenEye OEToolkits 1.9.2Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)Nc5ccon5
Name:N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide
ChEMBL: CHEMBL2031461
ZINC: ZINC000035801511
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).