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- ChemComp-EBZ: (3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexa... -

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Basic information

EntryDatabase: PDB chemical components / ID: EBZ
NameName: (3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one

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Chemical information

Composition
Formula: C19H27NO3 / Number of atoms: 50 / Formula weight: 317.423 / Formal charge: 0
Others

8thr

Type: non-polymer / PDB classification: HETAIN / Three letter code: EBZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8THR
History
Create componentJul 18, 2023
Initial releaseOct 25, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O
CACTVS 3.385COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH]3c2cc1OC
OpenEye OEToolkits 2.0.7CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@H]3c2cc1OC
OpenEye OEToolkits 2.0.7CC(C)C[C@H]1CN2CCc3cc(c(cc3[C@@H]2CC1=O)OC)OC

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InChI

InChI 1.06InChI=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-/m0/s1

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InChIKey

InChI 1.06MKJIEFSOBYUXJB-HOCLYGCPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
OpenEye OEToolkits 2.0.7(3~{S},11~{b}~{S})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one

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PDB entries

Showing all 4 items

PDB-8thr:
Structure of the human vesicular monoamine transporter 2 (VMAT2) bound to tetrabenazine in an occluded conformation

PDB-8ucl:
Komagataella pastoris Cytochrome c oxidase in complex with human VMAT2 and Tetrabenazine

PDB-8wlk:
Cryo-EM structure of human VMAT2 in presence of Tetrabenazine, determined in an outward-facing conformation

PDB-9kqa:
Cryo-EM structure of human VMAT2 in complex with Tetrabenazine

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