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BioLiP

PDB CCD ID: JOL
Number of entries in BioLiP: 1
Chemical formula: C15 H21 Cl N2 O3 S
InChI: InChI=1S/C15H21ClN2O3S/c1-12-2-4-14(5-3-12)22(20,21)18-8-6-13(7-9-18)11-17-15(19)10-16/h2-5,13H,6-11H2,1H3,(H,17,19)
InChIKey: KVPDKLAGZDLNEK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)CNC(=O)CCl
Name:2-chloranyl-~{N}-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
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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