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BioLiP

PDB CCD ID: G12
Number of entries in BioLiP: 1
Chemical formula: C10 H6 Br2 O3
InChI: InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3
InChIKey: MSOLROYRAHCJNK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)Oc2c1ccc(c2Br)O)Br
CACTVS 3.341CC1=C(Br)C(=O)Oc2c(Br)c(O)ccc12
ACDLabs 10.04Brc2c(O)ccc1c2OC(=O)C(Br)=C1C
Name:3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE;
3,8-DIBROMO-7-HYDROXY-4-METHYLCHROMEN-2-ONE
ChEMBL: CHEMBL273101
DrugBank: DB07802
ZINC: ZINC000000264281
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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