BioLiP

PDB

BioLiP

PDB CCD ID:

A1A4I

Number of entries in BioLiP:

Chemical formula:

C21 H24 N O4

InChI:

InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22-/m0/s1

InChIKey:

IPABSWBNWMXCHM-JTSKRJEESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N@@+]3(C)Cc2c1OC
CACTVS 3.385	COc1ccc2C[CH]3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC
OpenEye OEToolkits 2.0.7	C[N@@+]12CCc3cc4c(cc3[C@@H]1Cc5ccc(c(c5C2)OC)OC)OCO4
OpenEye OEToolkits 2.0.7	C[N+]12CCc3cc4c(cc3C1Cc5ccc(c(c5C2)OC)OC)OCO4
ACDLabs 14.52	COc1c(OC)ccc2CC3c4cc5OCOc5cc4CC[N+]3(C)Cc12

Name:

(S)-cis-N-methylcanadine;
(7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium

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).