BioLiP

PDB

BioLiP

PDB CCD ID:

JKA

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O4 S

InChI:

InChI=1S/C9H17NO4S/c1-15(13,14)10-5-9(12)7-4-6(10)2-3-8(7)11/h6-9,11-12H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1

InChIKey:

CYNUYWOAYKVYAG-MAUMQABQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)N1C[CH](O)[CH]2C[CH]1CC[CH]2O
CACTVS 3.385	C[S](=O)(=O)N1C[C@H](O)[C@H]2C[C@@H]1CC[C@H]2O
ACDLabs 12.01	C1C2C(CN(S(C)(=O)=O)C1CCC2O)O
OpenEye OEToolkits 2.0.6	CS(=O)(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)O
OpenEye OEToolkits 2.0.6	CS(=O)(=O)N1CC(C2CC1CCC2O)O

Name:

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

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).