| PDB CCD ID: | YHL |
| Number of entries in BioLiP: | 2 |
| 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 |
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