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BioLiP

PDB CCD ID: 1W3
Number of entries in BioLiP: 2
Chemical formula: C20 H18 O4
InChI: InChI=1S/C20H18O4/c1-11-8-14(9-12(2)19(11)22)4-6-17-13(3)16-7-5-15(21)10-18(16)24-20(17)23/h4-10,21-22H,1-3H3/b6-4+
InChIKey: YBZSRAYJXVITOB-GQCTYLIASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)/C=C/C2=C(c3ccc(cc3OC2=O)O)C
ACDLabs 12.01O=C2Oc1cc(O)ccc1C(=C2\C=C\c3cc(c(O)c(c3)C)C)C
CACTVS 3.385Cc1cc(C=CC2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C=CC2=C(c3ccc(cc3OC2=O)O)C
CACTVS 3.385Cc1cc(\C=C\C2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O
Name:7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one;
(E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2H-chromen-2-one
ZINC: ZINC000095921080
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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