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- ChemComp-YAT: emetine -

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Basic information

EntryDatabase: PDB chemical components / ID: YAT
NameName: emetine
Synonyms: (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

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Chemical information

Composition
Formula: C29H40N2O4 / Number of atoms: 75 / Formula weight: 480.639 / Formal charge: 0
Others

8fvy

Type: non-polymer / PDB classification: HETAIN / Three letter code: YAT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FVY
History
Create componentJan 20, 2023
Modify nameJan 24, 2023
Initial releaseJan 24, 2024
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 12.01COc1cc2CCNC(CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC
CACTVS 3.385CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(OC)c(OC)cc45
OpenEye OEToolkits 2.0.7CCC1CN2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45
OpenEye OEToolkits 2.0.7CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[C@@H]4c5cc(c(cc5CCN4)OC)OC)OC)OC

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InChI

InChI 1.06InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1

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InChIKey

InChI 1.06AUVVAXYIELKVAI-CKBKHPSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-6',7',10,11-tetramethoxyemetan
OpenEye OEToolkits 2.0.7(2~{S},3~{R},11~{b}~{S})-2-[[(1~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizine

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PDB entries

Showing all 3 items

PDB-8fvy:
40S subunit of the Giardia lamblia 80S ribosome

PDB-8g4i:
40S ribosomal subunit of the 80S Giardia intestinalis assemblage A ribosome with Emetine bound in V1 conformation

PDB-8g4s:
40S ribosomal subunit of the 80S Giardia intestinalis assemblage A ribosome with Emetine bound in V2 conformation with mRNA and three tRNAs.

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