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BioLiP

PDB CCD ID: 21J
Number of entries in BioLiP: 1
Chemical formula: C18 H24 Cl2 N2 O6 S
InChI: InChI=1S/C18H24Cl2N2O6S/c1-4-29(24,25)21-11-5-7-22(8-6-11)14(23)10-26-15-12(19)9-13(20)16-17(15)28-18(2,3)27-16/h9,11,21H,4-8,10H2,1-3H3
InChIKey: HZLWQWJVRYNNLF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC3CCN(C(=O)COc2c(Cl)cc(Cl)c1OC(Oc12)(C)C)CC3)CC
OpenEye OEToolkits 1.7.6CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2c(cc(c3c2OC(O3)(C)C)Cl)Cl
CACTVS 3.385CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2c(Cl)cc(Cl)c3OC(C)(C)Oc23
Name:N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide
ZINC: ZINC000095921267
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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