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BioLiP

PDB CCD ID: YFR
Number of entries in BioLiP: 5
Chemical formula: C10 H9 Br O4
InChI: InChI=1S/C10H9BrO4/c1-10(2)14-8-4-7(12)6(11)3-5(8)9(13)15-10/h3-4,12H,1-2H3
InChIKey: FOZVJTHORLMHQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(Oc2cc(c(cc2C(=O)O1)Br)O)C
ACDLabs 12.01Brc1cc2C(=O)OC(C)(C)Oc2cc1O
CACTVS 3.385CC1(C)OC(=O)c2cc(Br)c(O)cc2O1
Name:6-bromo-7-hydroxy-2,2-dimethyl-2H,4H-1,3-benzodioxin-4-one
ZINC: ZINC000032099188
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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