BioLiP

PDB

BioLiP

PDB CCD ID:

JOA

Number of entries in BioLiP:

Chemical formula:

C11 H21 N O4 S

InChI:

InChI=1S/C11H21NO4S/c1-15-10-5-4-8-6-9(10)11(16-2)7-12(8)17(3,13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10-,11+/m1/s1

InChIKey:

KAAQHBAJQWLEIG-DBIOUOCHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O)OC
CACTVS 3.385	CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S](C)(=O)=O)OC
OpenEye OEToolkits 2.0.6	COC1CCC2CC1C(CN2S(=O)(=O)C)OC
OpenEye OEToolkits 2.0.6	CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C)OC
ACDLabs 12.01	C1C(C2C(OC)CCC(N1S(C)(=O)=O)C2)OC

Name:

(1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane

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).