SEQ2FUN

BioLiP

PDB CCD ID: 447
Number of entries in BioLiP: 2
Chemical formula: C29 H31 N5 O4
InChI: InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
InChIKey: OGNYUTNQZVRGMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c1ccccc1)Nc2ccc(cc2)Nc5ncnc4cc(OCCCN3CCOCC3)c(OC)cc45
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(cc4)NC(=O)c5ccccc5
CACTVS 3.341COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5
Name:N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide
ChEMBL: CHEMBL202721
ZINC: ZINC000022067501
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).