SEQ2FUN

BioLiP

PDB CCD ID: R75
Number of entries in BioLiP: 16
Chemical formula: C17 H12 Br2 O3
InChI: InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChIKey: WHQCHUCQKNIQEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br
CACTVS 3.385CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
Name:[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone;
Benzbromarone
ChEMBL: CHEMBL388590
DrugBank: DB12319
ZINC: ZINC000000608205
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).