BioLiP

PDB

BioLiP

PDB CCD ID:

8CH

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O4 S

InChI:

InChI=1S/C9H17NO4S/c1-7-5-4-6-10(15(3,12)13)8(7)9(11)14-2/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1

InChIKey:

HLMYNIFJGFTOOM-SFYZADRCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CCCN(C1C(=O)OC)S(=O)(=O)C
OpenEye OEToolkits 2.0.7	C[C@@H]1CCCN([C@@H]1C(=O)OC)S(=O)(=O)C
CACTVS 3.385	COC(=O)[C@@H]1[C@H](C)CCCN1[S](C)(=O)=O
ACDLabs 12.01	CC1CCCN(C1C(=O)OC)S(=O)(C)=O
CACTVS 3.385	COC(=O)[CH]1[CH](C)CCCN1[S](C)(=O)=O

Name:

methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate

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).