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BioLiP

PDB CCD ID: LQ4
Number of entries in BioLiP: 8
Chemical formula: C17 H19 N O5
InChI: InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
InChIKey: VABYUUZNAVQNPG-BQYQJAHWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2C=CC(N(C([C@H]=[C@H]c1cc(OC)c(c(c1)OC)OC)=O)C2)=O
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)/C=C/C(=O)N2CCC=CC2=O
CACTVS 3.385COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C=CC(=O)N2CCC=CC2=O
CACTVS 3.385COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
Name:piperlongumine;
1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
ChEMBL: CHEMBL465843
ZINC: ZINC000000899053
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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