BioLiP

PDB

BioLiP

PDB CCD ID:

JKJ

Number of entries in BioLiP:

Chemical formula:

C10 H19 N O4 S

InChI:

InChI=1S/C10H19NO4S/c1-15-7-9-10(12)5-3-8(4-6-10)11(9)16(2,13)14/h8-9,12H,3-7H2,1-2H3/t8-,9-,10-/m1/s1

InChIKey:

OGRJIDMQZAADCN-OPRDCNLKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC[CH]1N(C2CCC1(O)CC2)[S](C)(=O)=O
CACTVS 3.385	COC[C@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O
ACDLabs 12.01	COCC1C2(CCC(N1S(=O)(C)=O)CC2)O
OpenEye OEToolkits 2.0.6	COCC1C2(CCC(N1S(=O)(=O)C)CC2)O
OpenEye OEToolkits 2.0.6	COC[C@@H]1C2(CCC(N1S(=O)(=O)C)CC2)O

Name:

(1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol

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).