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BioLiP

PDB CCD ID: 892
Number of entries in BioLiP: 1
Chemical formula: C23 H18 Br2 N2 O7 S2
InChI: InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)
InChIKey: VSYGXLAJQDAWCZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)NS(=O)(=O)c4ccc2c(oc(c2C(=O)c3cc(Br)c(O)c(Br)c3)CC)c4
CACTVS 3.341CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CCc1c(c2ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)N)C(=O)c4cc(c(c(c4)Br)O)Br
Name:3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE
DrugBank: DB02259
ZINC: ZINC000024667138
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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