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BioLiP

PDB CCD ID: ZXG
Number of entries in BioLiP: 1
Chemical formula: C15 H12 Br4 O5 S
InChI: InChI=1S/C15H12Br4O5S/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(12(19)6-8)24-25(21,22)23/h3-6,20H,1-2H3,(H,21,22,23)
InChIKey: ZFFYEAWOYUGBMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cc(cc(Br)c1OS(=O)(=O)O)C(c2cc(Br)c(O)c(Br)c2)(C)C
OpenEye OEToolkits 1.7.0CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br
CACTVS 3.370CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2
Name:2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate
ZINC: ZINC000082430252
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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