BioLiP

PDB

BioLiP

PDB CCD ID:

JO7

Number of entries in BioLiP:

Chemical formula:

C10 H19 N O4 S

InChI:

InChI=1S/C10H19NO4S/c1-15-10-6-11(16(2,13)14)7-3-4-9(12)8(10)5-7/h7-10,12H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1

InChIKey:

JFMNJHCRCCEEHH-KYXWUPHJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC1CN(C2CCC(C1C2)O)S(=O)(=O)C
ACDLabs 12.01	COC1CN(C2CCC(O)C1C2)S(=O)(C)=O
OpenEye OEToolkits 2.0.6	CO[C@H]1CN([C@@H]2CC[C@H]([C@H]1C2)O)S(=O)(=O)C
CACTVS 3.385	CO[CH]1CN([CH]2CC[CH](O)[CH]1C2)[S](C)(=O)=O
CACTVS 3.385	CO[C@H]1CN([C@@H]2CC[C@@H](O)[C@H]1C2)[S](C)(=O)=O

Name:

(1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-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).