SEQ2FUN

BioLiP

PDB CCD ID: IRA
Number of entries in BioLiP: 0
Chemical formula: C9 H9 Br O3
InChI: InChI=1S/C9H9BrO3/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey: BBHBUJQFVCMESB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cc(c(OC)cc1)CC(=O)O
OpenEye OEToolkits 1.7.0COc1ccc(cc1CC(=O)O)Br
CACTVS 3.370COc1ccc(Br)cc1CC(O)=O
Name:(5-bromo-2-methoxyphenyl)acetic acid
ZINC: ZINC000004237854
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).