SEQ2FUN

BioLiP

PDB CCD ID: 0XR
Number of entries in BioLiP: 5
Chemical formula: C11 H12 O4
InChI: InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChIKey: WDKYDMULARNCIS-GQCTYLIASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)C=Cc1ccc(c(c1)O)O
CACTVS 3.370CCOC(=O)/C=C/c1ccc(O)c(O)c1
CACTVS 3.370CCOC(=O)C=Cc1ccc(O)c(O)c1
ACDLabs 12.01O=C(OCC)\C=C\c1cc(O)c(O)cc1
OpenEye OEToolkits 1.7.6CCOC(=O)/C=C/c1ccc(c(c1)O)O
Name:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;
ethyl caffeate
ChEMBL: CHEMBL17347
ZINC: ZINC000001614326
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).