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BioLiP

PDB CCD ID: SZQ
Number of entries in BioLiP: 10
Chemical formula: C11 H12 O4
InChI: InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+
InChIKey: AUJXJFHANFIVKH-GQCTYLIASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C=CC(=O)OC
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)/C=C/C(=O)OC
CACTVS 3.385COC(=O)C=Cc1ccc(O)c(OC)c1
CACTVS 3.385COC(=O)\C=C\c1ccc(O)c(OC)c1
Name:Trans-methylferulate;
methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate
ChEMBL: CHEMBL32969
ZINC: ZINC000001621053
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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