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BioLiP

PDB CCD ID: 21K
Number of entries in BioLiP: 1
Chemical formula: C15 H21 Cl2 N3 O3 S
InChI: InChI=1S/C15H21Cl2N3O3S/c1-2-24(22,23)19-12-5-7-20(8-6-12)15(21)10-18-14-4-3-11(16)9-13(14)17/h3-4,9,12,18-19H,2,5-8,10H2,1H3
InChIKey: QFWUINADTOYHEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(Cl)cc2Cl
ACDLabs 12.01O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.7.6CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(cc2Cl)Cl
Name:N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide
ZINC: ZINC000095921266
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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