BioLiP

PDB

BioLiP

PDB CCD ID:

WOJ

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O2 S

InChI:

InChI=1S/C7H16N2O2S/c1-6-5-9(12(2,10)11)4-3-7(6)8/h6-7H,3-5,8H2,1-2H3/t6-,7+/m0/s1

InChIKey:

FRNHPJXWQSBQMR-NKWVEPMBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(CC[CH]1N)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	C[C@H]1CN(CC[C@H]1N)S(=O)(=O)C
CACTVS 3.385	C[C@H]1CN(CC[C@H]1N)[S](C)(=O)=O
ACDLabs 12.01	CC1CN(CCC1N)S(C)(=O)=O
OpenEye OEToolkits 2.0.7	CC1CN(CCC1N)S(=O)(=O)C

Name:

(3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine

ZINC:

ZINC000101638850

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).