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BioLiP

PDB CCD ID: 8IF
Number of entries in BioLiP: 3
Chemical formula: C20 H28 O5
InChI: InChI=1S/C20H28O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h10-11,13-14H,4,6-9,12H2,1-3,5H3/t13-,14+/m0/s1
InChIKey: YWDTUXUXYXSRKL-UONOGXRCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC\C=C/C(=O)[C@@H](C)C[C@@H](C)C(=O)C1=C(OC)C(=C)OC1=O
OpenEye OEToolkits 2.0.7CCCCCC=CC(=O)C(C)CC(C)C(=O)C1=C(C(=C)OC1=O)OC
OpenEye OEToolkits 2.0.7CCCCC/C=C\C(=O)[C@@H](C)C[C@@H](C)C(=O)C1=C(C(=C)OC1=O)OC
CACTVS 3.385CCCCCC=CC(=O)[CH](C)C[CH](C)C(=O)C1=C(OC)C(=C)OC1=O
Name:(Z,2R,4S)-1-(4-methoxy-5-methylidene-2-oxidanylidene-furan-3-yl)-2,4-dimethyl-dodec-6-ene-1,5-dione
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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