BioLiP

PDB

BioLiP

PDB CCD ID:

A1BDG

Number of entries in BioLiP:

Chemical formula:

C8 H17 N O3 S

InChI:

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

InChIKey:

PVAZEUFSKWVBRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCC[CH](CO)N1[S](C)(=O)=O
ACDLabs 14.52	O=S(C)(=O)N1C(C)CCCC1CO
CACTVS 3.385	C[C@H]1CCC[C@@H](CO)N1[S](C)(=O)=O
OpenEye OEToolkits 3.1.0.0	C[C@H]1CCC[C@H](N1S(=O)(=O)C)CO
OpenEye OEToolkits 3.1.0.0	CC1CCCC(N1S(=O)(=O)C)CO

Name:

[(2S,6R)-1-(methanesulfonyl)-6-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).