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BioLiP

PDB CCD ID: 8WU
Number of entries in BioLiP: 4
Chemical formula: C22 H22 O5
InChI: InChI=1S/C22H22O5/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)17(23)8-5-14-6-9-20(26-4)18(24)13-14/h5-13,24H,1-4H3/b8-5+
InChIKey: XJMCEQUUSGXSES-VMPITWQZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C=Cc2c(ccc(c2O1)C(=O)/C=C/c3ccc(c(c3)O)OC)OC)C
CACTVS 3.385COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1O
OpenEye OEToolkits 2.0.6CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3ccc(c(c3)O)OC)OC)C
CACTVS 3.385COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1O
Name:(E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one
ChEMBL: CHEMBL2336890
ZINC: ZINC000095590502
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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