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BioLiP

PDB CCD ID: 7NJ
Number of entries in BioLiP: 1
Chemical formula: C7 H8 B Br O2
InChI: InChI=1S/C7H8BBrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
InChIKey: VBESRPDPCSIDEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1c(ccc(c1)B(O)O)C
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Br)C)(O)O
CACTVS 3.385Cc1ccc(cc1Br)B(O)O
Name:(3-bromo-4-methylphenyl)boronic acid
ZINC: ZINC000169913268
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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