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BioLiP

PDB CCD ID: 4JI
Number of entries in BioLiP: 6
Chemical formula: C23 H27 N O6
InChI: InChI=1S/C23H27NO6/c1-15(25)24-11-10-16-13-22(29-4)23(30-5)14-19(16)20(26)8-6-17-12-18(27-2)7-9-21(17)28-3/h6-9,12-14H,10-11H2,1-5H3,(H,24,25)/b8-6+
InChIKey: LAUMQBPBNOMJLM-SOFGYWHQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(OC)c(C=CC(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
OpenEye OEToolkits 2.0.7CC(=O)NCCc1cc(c(cc1C(=O)C=Cc2cc(ccc2OC)OC)OC)OC
CACTVS 3.385COc1ccc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
OpenEye OEToolkits 2.0.7CC(=O)NCCc1cc(c(cc1C(=O)/C=C/c2cc(ccc2OC)OC)OC)OC
Name:N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide
ChEMBL: CHEMBL2030214
ZINC: ZINC000004040510
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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