BioLiP

PDB

BioLiP

PDB CCD ID:

Q45

Number of entries in BioLiP:

Chemical formula:

C15 H24 N4 O3 S

InChI:

InChI=1S/C15H24N4O3S/c1-23(21,22)17-9-7-14-6-2-3-10-19(14)12-15(20)18-13-5-4-8-16-11-13/h4-5,8,11,14,17H,2-3,6-7,9-10,12H2,1H3,(H,18,20)/t14-/m0/s1

InChIKey:

PYUPQBFSNMZSNT-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)NCC[CH]1CCCCN1CC(=O)Nc2cccnc2
ACDLabs 12.01	O=C(CN1CCCCC1CCNS(C)(=O)=O)Nc1cccnc1
OpenEye OEToolkits 2.0.7	CS(=O)(=O)NCCC1CCCCN1CC(=O)Nc2cccnc2
CACTVS 3.385	C[S](=O)(=O)NCC[C@@H]1CCCCN1CC(=O)Nc2cccnc2
OpenEye OEToolkits 2.0.7	CS(=O)(=O)NCC[C@@H]1CCCCN1CC(=O)Nc2cccnc2

Name:

2-[(2S)-2-{2-[(methanesulfonyl)amino]ethyl}piperidin-1-yl]-N-(pyridin-3-yl)acetamide

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).