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BioLiP

PDB CCD ID: ZYC
Number of entries in BioLiP: 7
Chemical formula: C12 H14 O4
InChI: InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+
InChIKey: ATJVZXXHKSYELS-FNORWQNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)C=Cc1ccc(c(c1)OC)O
OpenEye OEToolkits 1.7.0CCOC(=O)/C=C/c1ccc(c(c1)OC)O
CACTVS 3.370CCOC(=O)\C=C\c1ccc(O)c(OC)c1
CACTVS 3.370CCOC(=O)C=Cc1ccc(O)c(OC)c1
ACDLabs 12.01O=C(OCC)\C=C\c1cc(OC)c(O)cc1
Name:ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;
ethyl ferulate
ChEMBL: CHEMBL286796
DrugBank: DB11285
ZINC: ZINC000000160496
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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