SEQ2FUN

BioLiP

PDB CCD ID: XM5
Number of entries in BioLiP: 6
Chemical formula: C12 H11 N O4
InChI: InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
InChIKey: DPXXJCMMMXZVSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1C=C(OC)c3c(N1C)c2OCOc2cc3
CACTVS 3.341COC1=CC(=O)N(C)c2c3OCOc3ccc12
OpenEye OEToolkits 1.5.0CN1c2c(ccc3c2OCO3)C(=CC1=O)OC
Name:6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
ChEMBL: CHEMBL492762
DrugBank: DB08744
ZINC: ZINC000000900156
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).