SEQ2FUN

BioLiP

PDB CCD ID: TJI
Number of entries in BioLiP: 1
Chemical formula: C6 H11 Br O2
InChI: InChI=1S/C6H11BrO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKey: VTORDCJYLAYUQF-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)[C@@H](C)CBr
OpenEye OEToolkits 2.0.7CCOC(=O)C(C)CBr
CACTVS 3.385CCOC(=O)[CH](C)CBr
Name:ethyl 3-bromanyl-2-methyl-propanoate;
Ethyl 2-(bromomethyl)acrylate (precursor)
ZINC: ZINC000005856647
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).