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BioLiP

PDB CCD ID: 21R
Number of entries in BioLiP: 2
Chemical formula: C17 H25 Cl2 N3 O3 S
InChI: InChI=1S/C17H25Cl2N3O3S/c1-3-12-9-14(18)15(19)10-16(12)20-11-17(23)22-7-5-13(6-8-22)21-26(24,25)4-2/h9-10,13,20-21H,3-8,11H2,1-2H3
InChIKey: PGWCCYGESSQJDE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2CC
OpenEye OEToolkits 1.7.6CCc1cc(c(cc1NCC(=O)N2CCC(CC2)NS(=O)(=O)CC)Cl)Cl
CACTVS 3.385CCc1cc(Cl)c(Cl)cc1NCC(=O)N2CCC(CC2)N[S](=O)(=O)CC
Name:N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
ZINC: ZINC000095921201
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)(download the PDF file).
  • 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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