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- ChemComp-34G: emetine -

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Basic information

EntryDatabase: PDB chemical components / ID: 34G
NameName: emetine / Synonyms: (3beta,14beta)-6',7',10,11-tetramethoxyemetan

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Chemical information

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

3j7a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3J7A
History
Create componentJun 16, 2014
Initial releaseJul 16, 2014
Modify synonymsJun 5, 2020
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 12.01O(c1cc2c(cc1OC)C(NCC2)CC5CC4c3c(cc(OC)c(OC)c3)CCN4CC5CC)C
CACTVS 3.385CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(OC)c(OC)cc45
OpenEye OEToolkits 1.7.6CCC1CN2CCc3cc(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 1.7.6CC[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 1.03InChI=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-/m1/s1

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InChIKey

InChI 1.03AUVVAXYIELKVAI-TXQMCKRASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3beta,14beta)-6',7',10,11-tetramethoxyemetan
OpenEye OEToolkits 1.7.6(2R,3S,11bR)-2-[[(1S)-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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PDB entries

Showing all 4 items

PDB-3j7a:
Cryo-EM structure of the Plasmodium falciparum 80S ribosome bound to the anti-protozoan drug emetine, small subunit

PDB-6okk:
Cryo-EM structure of the Plasmodium falciparum 80S ribosome bound to the anti-protozoan drug emetine, small subunit

PDB-8vft:
Translating 80S rabbit ribosome stalled by emetine with eEF2

PDB-8z51:
Hen Egg-White Lysozyme (HEWL) complexed with Emetine

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