BioLiP

PDB

BioLiP

PDB CCD ID:

A1B0P

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O3 S

InChI:

InChI=1S/C12H22N2O3S/c1-10-11(12(15)13-7-3-4-8-13)6-5-9-14(10)18(2,16)17/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1

InChIKey:

YDPJOGQGKXEOGX-GHMZBOCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1[C@@H](CCCN1[S](C)(=O)=O)C(=O)N2CCCC2
OpenEye OEToolkits 3.1.0.0	C[C@@H]1[C@@H](CCCN1S(=O)(=O)C)C(=O)N2CCCC2
OpenEye OEToolkits 3.1.0.0	CC1C(CCCN1S(=O)(=O)C)C(=O)N2CCCC2
ACDLabs 14.52	O=S(C)(=O)N1CCCC(C(=O)N2CCCC2)C1C
CACTVS 3.385	C[CH]1[CH](CCCN1[S](C)(=O)=O)C(=O)N2CCCC2

Name:

[(2R,3R)-1-(methanesulfonyl)-2-methylpiperidin-3-yl](pyrrolidin-1-yl)methanone

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).