SEQ2FUN

BioLiP

PDB CCD ID: A73
Number of entries in BioLiP: 2
Chemical formula: C15 H9 Br O2
InChI: InChI=1S/C15H9BrO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H
InChIKey: URZUAHXELZUWFE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Br
CACTVS 3.370Brc1ccc(cc1)C2=CC(=O)c3ccccc3O2
ACDLabs 12.01Brc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
Name:2-(4-bromophenyl)-4H-chromen-4-one
ChEMBL: CHEMBL294099
ZINC: ZINC000000173746
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).