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BioLiP

PDB CCD ID: OBB
Number of entries in BioLiP: 2
Chemical formula: C24 H19 Br O6 S
InChI: InChI=1S/C24H19BrO6S/c25-16-2-1-3-19(12-16)31-32(28,29)21-13-20-22(14-4-8-17(26)9-5-14)23(24(21)30-20)15-6-10-18(27)11-7-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
InChIKey: YUEGTSPCXKRDJQ-YZUZCNPQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(Br)c4)c5ccc(O)cc5
ACDLabs 12.01c1(O)ccc(cc1)C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(Oc5cccc(c5)Br)=O
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(Br)c4)c5ccc(O)cc5
Name:3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
ZINC: ZINC000584905646
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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