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BioLiP

PDB CCD ID: 789
Number of entries in BioLiP: 2
Chemical formula: C15 H9 Br O3
InChI: InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H
InChIKey: DHPCBFMFERFZLR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O
ACDLabs 10.04BrC=2c1ccc(O)cc1C(=O)C=2c3ccc(O)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=C(c3ccc(cc3C2=O)O)Br)O
Name:3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE
ChEMBL: CHEMBL190467
DrugBank: DB07230
ZINC: ZINC000016051727
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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