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BioLiP

PDB CCD ID: Q45
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)NCC[CH]1CCCCN1CC(=O)Nc2cccnc2
ACDLabs 12.01O=C(CN1CCCCC1CCNS(C)(=O)=O)Nc1cccnc1
OpenEye OEToolkits 2.0.7CS(=O)(=O)NCCC1CCCCN1CC(=O)Nc2cccnc2
CACTVS 3.385C[S](=O)(=O)NCC[C@@H]1CCCCN1CC(=O)Nc2cccnc2
OpenEye OEToolkits 2.0.7CS(=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, Peter L 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).

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