BioLiP

PDB

BioLiP

PDB CCD ID:

SYT

Number of entries in BioLiP:

Chemical formula:

C20 H20 N O4

InChI:

InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1

InChIKey:

GBUUKFRQPCPYPW-KKSFZXQISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C[N+]34Cc2c1c(OCO1)ccc2CC3c5c(CC4)cc6c(c5)OCO6
CACTVS 3.385	C[N@@+]12CCc3cc4OCOc4cc3[C@@H]1Cc5ccc6OCOc6c5C2
CACTVS 3.385	C[N+]12CCc3cc4OCOc4cc3[CH]1Cc5ccc6OCOc6c5C2
OpenEye OEToolkits 2.0.7	C[N+]12CCc3cc4c(cc3C1Cc5ccc6c(c5C2)OCO6)OCO4
OpenEye OEToolkits 2.0.7	C[N@@+]12CCc3cc4c(cc3[C@@H]1Cc5ccc6c(c5C2)OCO6)OCO4

Name:

(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium

ZINC:

ZINC000255211716

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).