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BioLiP

PDB CCD ID: UNE
Number of entries in BioLiP: 1
Chemical formula: C10 H7 Br O4
InChI: InChI=1S/C10H7BrO4/c1-14-7-4-6(11)2-5-3-8(10(12)13)15-9(5)7/h2-4H,1H3,(H,12,13)
InChIKey: OEICZFFUNDGUEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc(Br)cc2cc(oc12)C(O)=O
OpenEye OEToolkits 1.7.0COc1cc(cc2c1oc(c2)C(=O)O)Br
ACDLabs 12.01O=C(O)c2oc1c(OC)cc(Br)cc1c2
Name:5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid
ChEMBL: CHEMBL1738915
ZINC: ZINC000002532865
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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