BioLiP

PDB

BioLiP

PDB CCD ID:

W24

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O3 S

InChI:

InChI=1S/C9H18N2O3S/c1-7-8(9(12)10-2)5-4-6-11(7)15(3,13)14/h7-8H,4-6H2,1-3H3,(H,10,12)/t7-,8-/m0/s1

InChIKey:

CPUIXPUDABQXEN-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)[CH]1CCCN([CH]1C)[S](C)(=O)=O
ACDLabs 12.01	N1(CCCC(C1C)C(NC)=O)S(C)(=O)=O
OpenEye OEToolkits 2.0.7	CC1C(CCCN1S(=O)(=O)C)C(=O)NC
OpenEye OEToolkits 2.0.7	C[C@H]1[C@H](CCCN1S(=O)(=O)C)C(=O)NC
CACTVS 3.385	CNC(=O)[C@H]1CCCN([C@H]1C)[S](C)(=O)=O

Name:

(2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide

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).