BioLiP

PDB

BioLiP

PDB CCD ID:

YHL

Number of entries in BioLiP:

Chemical formula:

C19 H27 N O3

InChI:

InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1

InChIKey:

MKJIEFSOBYUXJB-GDBMZVCRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H]1CN2CCc3cc(c(cc3[C@H]2CC1=O)OC)OC
CACTVS 3.385	COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH]3c2cc1OC
OpenEye OEToolkits 2.0.7	CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC
ACDLabs 12.01	CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O

Name:

tetrabenazine;
(3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one

ChEMBL:

CHEMBL61636

ZINC:

ZINC000000000751

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).