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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: YFE
Number of entries in BioLiP: 2
Chemical formula: C21 H24 O4
InChI: InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)
InChIKey: CTNFTPUIYFUXBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)C
CACTVS 3.370COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)C
ACDLabs 12.01O=C(O)c1c(cc(OC)c(c1O)C\C=C(/C)C)CCc2ccccc2
Name:Amorfrutin 1
ChEMBL: CHEMBL491820
ZINC: ZINC000013340605

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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