SEQ2FUN

BioLiP

PDB CCD ID: 23W
Number of entries in BioLiP: 1
Chemical formula: C5 H8 O3
InChI: InChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h6H,1,3H2,2H3
InChIKey: RFUCOAQWQVDBEU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)/C(=C)CO
CACTVS 3.385
OpenEye OEToolkits 1.7.6		COC(=O)C(=C)CO
Name:methyl 2-(hydroxymethyl)prop-2-enoate;
methyl 2-(hydroxymethyl)acrylate
ChEMBL: CHEMBL1256639
ZINC: ZINC000036455542
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).