SEQ2FUN

BioLiP

PDB CCD ID: 2B4
Number of entries in BioLiP: 6
Chemical formula: C9 H7 Br O5
InChI: InChI=1S/C9H7BrO5/c10-5-1-3-6(4-2-5)15-7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)
InChIKey: GZMFZHIPGZSUHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1OC(C(=O)O)C(=O)O)Br
CACTVS 3.385OC(=O)C(Oc1ccc(Br)cc1)C(O)=O
ACDLabs 12.01Brc1ccc(OC(C(=O)O)C(=O)O)cc1
Name:2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID
ChEMBL: CHEMBL2059002
ZINC: ZINC000084706220
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).