SEQ2FUN

BioLiP

PDB CCD ID: M42
Number of entries in BioLiP: 3
Chemical formula: C11 H9 N O3
InChI: InChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13)
InChIKey: XCKXJOHJSMHNFE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C=C(c3c(N1)c2OCOc2cc3)C
OpenEye OEToolkits 1.7.0CC1=CC(=O)Nc2c1ccc3c2OCO3
CACTVS 3.370CC1=CC(=O)Nc2c3OCOc3ccc12
Name:6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
ChEMBL: CHEMBL482693
ZINC: ZINC000045483732
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).