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BioLiP

PDB CCD ID: AI3
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N O4
InChI: InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1
InChIKey: LXDREMZQGAILJU-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc2c[nH+]c3c(Cc4cc5OCOc5cc34)c2cc1OC
ACDLabs 10.04O1c2c(OC1)cc5c(c2)c3c(c4c(c[nH+]3)cc(OC)c(OC)c4)C5
OpenEye OEToolkits 1.5.0COc1cc2c[nH+]c-3c(c2cc1OC)Cc4c3cc5c(c4)OCO5
Name:2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM;
AI-III-52
DrugBank: DB07354
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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