Chemical Components in the PDB

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GSG : Summary

Code

GSG

One-letter code

X

Molecule name

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 N-OXIDE HYDROCHLORIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3a,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

Formula

C22 H27 N3 O3

Formal charge

0

Molecular weight

381.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Oc1cc2c(cc1)N(C3[N+]([O-])(CCC23C)C)C)Nc4ccccc4CC
SMILES CACTVS 3.341 CCc1ccccc1NC(=O)Oc2ccc3N(C)C4C(C)(CC[N+]4(C)[O-])c3c2
SMILES OpenEye OEToolkits 1.5.0 CCc1ccccc1NC(=O)Oc2ccc3c(c2)C4(CC[N+](C4N3C)(C)[O-])C
Canonical SMILES CACTVS 3.341 CCc1ccccc1NC(=O)Oc2ccc3N(C)C4C(C)(CC[N+]4(C)[O-])c3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1ccccc1NC(=O)Oc2ccc3c(c2)[C@]4(CC[N@+]([C@@H]4[N@]3C)(C)[O-])C

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
GSG

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned