SEQ2FUN

BioLiP

PDB CCD ID: B7O
Number of entries in BioLiP: 3
Chemical formula: C26 H26 N2 O4
InChI: InChI=1S/C26H26N2O4/c1-26(2,3)19-7-4-17(5-8-19)24(29)27-20-9-11-21(12-10-20)28-25(30)18-6-13-22-23(16-18)32-15-14-31-22/h4-13,16H,14-15H2,1-3H3,(H,27,29)(H,28,30)
InChIKey: DRELUPFLXXDYEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc4c(c3)OCCO4
CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2
Name:~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
ZINC: ZINC000001206197
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).