BioLiP

PDB

BioLiP

PDB CCD ID:

W2A

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O2 S

InChI:

InChI=1S/C8H14N2O2S/c1-7-8(6-9)4-3-5-10(7)13(2,11)12/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1

InChIKey:

FANJRWOXJRSBJO-SFYZADRCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C(CCCN1S(=O)(=O)C)C#N
OpenEye OEToolkits 2.0.7	C[C@@H]1[C@@H](CCCN1S(=O)(=O)C)C#N
CACTVS 3.385	C[CH]1[CH](CCCN1[S](C)(=O)=O)C#N
CACTVS 3.385	C[C@@H]1[C@@H](CCCN1[S](C)(=O)=O)C#N
ACDLabs 12.01	N#CC1CCCN(C1C)S(=O)(C)=O

Name:

(2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile

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).