BioLiP

PDB

BioLiP

PDB CCD ID:

GSG

Number of entries in BioLiP:

Chemical formula:

C22 H27 N3 O3

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)

InChIKey:

MVHRCJQCKYPDRL-UHFFFAOYSA-N

SMILES:

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

Name:

1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE;
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

DrugBank:

DB07846

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).