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BioLiP

PDB CCD ID: YFD
Number of entries in BioLiP: 2
Chemical formula: C18 H26 O4
InChI: InChI=1S/C18H26O4/c1-5-6-7-8-13-11-15(22-4)14(10-9-12(2)3)17(19)16(13)18(20)21/h9,11,19H,5-8,10H2,1-4H3,(H,20,21)
InChIKey: UJSSSFNGQWZNEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(O)=O
OpenEye OEToolkits 1.9.2CCCCCc1cc(c(c(c1C(=O)O)O)CC=C(C)C)OC
ACDLabs 12.01O=C(O)c1c(cc(OC)c(c1O)C/C=C(\C)C)CCCCC
Name:AMORFRUTIN 2
ChEMBL: CHEMBL2337126
ZINC: ZINC000013339634
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)(download the PDF file).
  • 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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