SEQ2FUN

BioLiP

PDB CCD ID: 9ZE
Number of entries in BioLiP: 1
Chemical formula: C10 H10 O3
InChI: InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
InChIKey: HGVWMTAIIYNQSI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)c1ccc2OCCOc2c1
ACDLabs 12.01O=C(c1ccc2OCCOc2c1)C
OpenEye OEToolkits 1.7.6CC(=O)c1ccc2c(c1)OCCO2
Name:1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
ChEMBL: CHEMBL4557075
ZINC: ZINC000003861306
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).