BioLiP

PDB

BioLiP

PDB CCD ID:

W3Z

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O4 S

InChI:

InChI=1S/C9H17NO4S/c1-3-14-9(11)8-5-4-6-10(7-8)15(2,12)13/h8H,3-7H2,1-2H3/t8-/m0/s1

InChIKey:

RERFXHAKRMBYIH-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)[C@H]1CCCN(C1)S(=O)(=O)C
ACDLabs 12.01	O=S(C)(=O)N1CCCC(C1)C(=O)OCC
OpenEye OEToolkits 2.0.7	CCOC(=O)C1CCCN(C1)S(=O)(=O)C
CACTVS 3.385	CCOC(=O)[CH]1CCCN(C1)[S](C)(=O)=O
CACTVS 3.385	CCOC(=O)[C@H]1CCCN(C1)[S](C)(=O)=O

Name:

ethyl (3S)-1-(methanesulfonyl)piperidine-3-carboxylate

ZINC:

ZINC000000030997

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).