BioLiP

PDB

BioLiP

PDB CCD ID:

CTI

Number of entries in BioLiP:

Chemical formula:

C21 H18 N O4

InChI:

InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1

InChIKey:

LLEJIEBFSOEYIV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
ACDLabs 12.01	O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5
OpenEye OEToolkits 1.7.0	C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5

Name:

1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;
chelerythrine

ChEMBL:

CHEMBL13045

DrugBank:

DB17024

ZINC:

ZINC000003872044

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).