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BioLiP

PDB CCD ID: 93Y
Number of entries in BioLiP: 4
Chemical formula: C20 H24 Cl2 N4 O6 S2
InChI: InChI=1S/C20H24Cl2N4O6S2/c21-15-7-5-9-17(13-15)33(29,30)25-19(27)23-11-3-1-2-4-12-24-20(28)26-34(31,32)18-10-6-8-16(22)14-18/h5-10,13-14H,1-4,11-12H2,(H2,23,25,27)(H2,24,26,28)
InChIKey: QXFHDZXCDGQHJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl
ACDLabs 12.01C(=O)(NCCCCCCNC(=O)NS(c1cccc(c1)Cl)(=O)=O)NS(c2cc(Cl)ccc2)(=O)=O
Name:N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
ChEMBL: CHEMBL456977
ZINC: ZINC000043194773
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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