SEQ2FUN

BioLiP

PDB CCD ID: A2Z
Number of entries in BioLiP: 4
Chemical formula: C12 H11 N O3
InChI: InChI=1S/C12H11NO3/c1-7-5-10(14)13(2)11-8(7)3-4-9-12(11)16-6-15-9/h3-5H,6H2,1-2H3
InChIKey: FEMZVADPTYXZIF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1C(=O)C=C(C)c2ccc3OCOc3c12
OpenEye OEToolkits 1.7.0CC1=CC(=O)N(c2c1ccc3c2OCO3)C
ACDLabs 12.01O=C1C=C(c3c(N1C)c2OCOc2cc3)C
Name:6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
ChEMBL: CHEMBL492763
ZINC: ZINC000045506538
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).