BioLiP

PDB

BioLiP

PDB CCD ID:

XW7

Number of entries in BioLiP:

Chemical formula:

C24 H38 N2 O4

InChI:

InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1

InChIKey:

GEJDGVNQKABXKG-CFKGEZKQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2CCN3C[CH](CC(C)C)[CH](C[CH]3c2cc1OC)OC(=O)[CH](N)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H]1CN2CCc3cc(c(cc3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC
CACTVS 3.385	COc1cc2CCN3C[C@@H](CC(C)C)[C@@H](C[C@@H]3c2cc1OC)OC(=O)[C@@H](N)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)CC1CN2CCc3cc(c(cc3C2CC1OC(=O)C(C(C)C)N)OC)OC

Name:

valbenazine;
[(2~{R},3~{R},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] (2~{S})-2-azanyl-3-methyl-butanoate

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).