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BioLiP

PDB CCD ID: 06B
Number of entries in BioLiP: 3
Chemical formula: C9 H9 Br O4
InChI: InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey: CUQANLQRQJHIQE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1ccc(OC)c(c1OC)C(=O)O
OpenEye OEToolkits 1.7.6COc1ccc(c(c1C(=O)O)OC)Br
CACTVS 3.370COc1ccc(Br)c(OC)c1C(O)=O
Name:3-bromo-2,6-dimethoxybenzoic acid
ZINC: ZINC000000093103
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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