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BioLiP Library

PDB CCD ID: 9AU
Number of entries in BioLiP: 11
Chemical formula: C24 H30 O3
InChI: InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+
InChIKey: NJJDBBUWWOAOLD-CFBAGHHKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CCCC(=CCCC(=CCC1=C(c2ccccc2OC1=O)O)C)C)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)c2ccccc2OC1=O
CACTVS 3.385CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(O)c2ccccc2OC1=O
OpenEye OEToolkits 2.0.6CC(=CCC/C(=C/CC/C(=C/CC1=C(c2ccccc2OC1=O)O)/C)/C)C
Name:4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
ChEMBL: CHEMBL268393
ZINC: ZINC000005158566
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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