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GSG : Summary
Code
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GSG
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One-letter code
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X
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Molecule name
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1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE
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Synonyms
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GANSTIGMINE
(-)-(3AS,8AS,1S)-1,2,3,3A,8A-HEXAHYDRO-1,3A,8-TRIMETHYLPYRROLO[2,3-B]INDOL-5-OL-2'-ETHYLPHENYLCARBAMATE
N-OXIDE HYDROCHLORIDE
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Systematic names
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Formula
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C22 H27 N3 O3
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Formal charge
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0
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Molecular weight
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381.468 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(Oc1cc2c(cc1)N(C3[N+]([O-])(CCC23C)C)C)Nc4ccccc4CC |
SMILES
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CACTVS |
3.341 |
CCc1ccccc1NC(=O)Oc2ccc3N(C)C4C(C)(CC[N+]4(C)[O-])c3c2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCc1ccccc1NC(=O)Oc2ccc3c(c2)C4(CC[N+](C4N3C)(C)[O-])C |
Canonical SMILES
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CACTVS |
3.341 |
CCc1ccccc1NC(=O)Oc2ccc3N(C)C4C(C)(CC[N+]4(C)[O-])c3c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCc1ccccc1NC(=O)Oc2ccc3c(c2)[C@]4(CC[N@+]([C@@H]4[N@]3C)(C)[O-])C |
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IUPAC InChI | InChI=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) |
IUPAC InChI key | MVHRCJQCKYPDRL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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55 (28 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2005-10-27
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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