BioLiP

PDB

BioLiP

PDB CCD ID:

TI6

Number of entries in BioLiP:

Chemical formula:

C8 H17 N O3 S

InChI:

InChI=1S/C8H17NO3S/c1-7-4-3-5-9(8(7)6-10)13(2,11)12/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1

InChIKey:

JACFLUHHMHHDAJ-JGVFFNPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CCCN([C@@H]1CO)S(=O)(=O)C
ACDLabs 12.01	CC1CCCN(C1CO)S(=O)(C)=O
OpenEye OEToolkits 2.0.7	CC1CCCN(C1CO)S(=O)(=O)C
CACTVS 3.385	C[CH]1CCCN([CH]1CO)[S](C)(=O)=O
CACTVS 3.385	C[C@H]1CCCN([C@@H]1CO)[S](C)(=O)=O

Name:

[(2S,3S)-1-(methanesulfonyl)-3-methylpiperidin-2-yl]methanol

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).