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- ChemComp-GSG: 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B... -

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Basic information

EntryDatabase: PDB chemical components / ID: GSG
NameName: 1S,3as,8as-trimethyl-1-oxido-1,2,3,3A,8,8A-hexahydropyrrolo[2,3-B]indol-5-yl 2-ethylphenylcarbamate
Synonyms: GANSTIGMINE; (-)-(3AS,8AS,1S)-1,2,3,3A,8A-HEXAHYDRO-1,3A,8-TRIMETHYLPYRROLO[2,3-B]INDOL-5-OL-2'-ETHYLPHENYLCARBAMATE

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Chemical information

Composition
Formula: C22H27N3O3 / Number of atoms: 55 / Formula weight: 381.468 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GSG
History
Create componentOct 27, 2005
Modify descriptorJun 4, 2011
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 10.04O=C(Oc1cc2c(cc1)N(C3[N+]([O-])(CCC23C)C)C)Nc4ccccc4CC
CACTVS 3.341CCc1ccccc1NC(=O)Oc2ccc3N(C)C4C(C)(CC[N+]4(C)[O-])c3c2
OpenEye OEToolkits 1.5.0CCc1ccccc1NC(=O)Oc2ccc3c(c2)C4(CC[N+](C4N3C)(C)[O-])C

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SMILES CANONICAL

CACTVS 3.341CCc1ccccc1NC(=O)Oc2ccc3N(C)C4C(C)(CC[N+]4(C)[O-])c3c2
OpenEye OEToolkits 1.5.0CCc1ccccc1NC(=O)Oc2ccc3c(c2)[C@]4(CC[N@+]([C@@H]4[N@]3C)(C)[O-])C

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InChI

InChI 1.03InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)

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InChIKey

InChI 1.03MVHRCJQCKYPDRL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041,3a,8-trimethyl-1-oxido-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl (2-ethylphenyl)carbamate
OpenEye OEToolkits 1.5.0[(3S,3aS,4S,8bR)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-ethylphenyl)carbamate

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PDB-2bag:
3D Structure of Torpedo californica acetylcholinesterase complexed with Ganstigmine

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