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BioLiP

PDB CCD ID: 8X0
Number of entries in BioLiP: 2
Chemical formula: C22 H22 O4
InChI: InChI=1S/C22H22O4/c1-22(2)14-13-18-20(25-4)12-10-17(21(18)26-22)19(23)11-7-15-5-8-16(24-3)9-6-15/h5-14H,1-4H3/b11-7+
InChIKey: GZUOKKIDYHPTAZ-YRNVUSSQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(\C=C\C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1
OpenEye OEToolkits 2.0.6CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3ccc(cc3)OC)OC)C
CACTVS 3.385COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1
OpenEye OEToolkits 2.0.6CC1(C=Cc2c(ccc(c2O1)C(=O)/C=C/c3ccc(cc3)OC)OC)C
Name:(E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
ChEMBL: CHEMBL2041121
ZINC: ZINC000084709128
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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