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BioLiP

PDB CCD ID: R15
Number of entries in BioLiP: 4
Chemical formula: C21 H26 Cl2 N4 O6 S2
InChI: InChI=1S/C21H26Cl2N4O6S2/c22-16-8-6-10-18(14-16)34(30,31)26-20(28)24-12-4-2-1-3-5-13-25-21(29)27-35(32,33)19-11-7-9-17(23)15-19/h6-11,14-15H,1-5,12-13H2,(H2,24,26,28)(H2,25,27,29)
InChIKey: WYYQITAYQRQOJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1cc(Cl)ccc1)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(Cl)c2
CACTVS 3.341Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl
Name:N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)
ChEMBL: CHEMBL457189
ZINC: ZINC000038558761
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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