SEQ2FUN

BioLiP

PDB CCD ID: O6O
Number of entries in BioLiP: 7
Chemical formula: C21 H19 N O5
InChI: InChI=1S/C21H19NO5/c23-17-13-20(22-6-8-24-9-7-22)27-21-15(2-1-3-16(17)21)14-4-5-18-19(12-14)26-11-10-25-18/h1-5,12-13H,6-11H2
InChIKey: PZGGPBWCQBEFPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1C=C(Oc2c1cccc2c3ccc4OCCOc4c3)N5CCOCC5
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)C(=O)C=C(O2)N3CCOCC3)c4ccc5c(c4)OCCO5
ACDLabs 12.01O=C1C=C(Oc2c(cccc21)c1ccc2OCCOc2c1)N1CCOCC1
Name:(8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one
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).