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BioLiP

PDB CCD ID: 21F
Number of entries in BioLiP: 3
Chemical formula: C16 H23 Cl I N3 O4 S
InChI: InChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3
InChIKey: IECPGMHQJFPFAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC
OpenEye OEToolkits 1.7.6CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)I
CACTVS 3.385CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC
Name:N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
ZINC: ZINC000098208076
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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