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BioLiP Library

PDB CCD ID: 6NL
Number of entries in BioLiP: 4
Chemical formula: C19 H18 O6
InChI: InChI=1S/C19H18O6/c1-11(6-12-4-5-15(22-2)14(20)7-12)18(21)13-8-16(23-3)19-17(9-13)24-10-25-19/h4-9,20H,10H2,1-3H3/b11-6+
InChIKey: IYAYDNORGNGYOF-IZZDOVSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(=Cc1ccc(c(c1)O)OC)C(=O)c2cc3c(c(c2)OC)OCO3
OpenEye OEToolkits 2.0.4C/C(=C\c1ccc(c(c1)O)OC)/C(=O)c2cc3c(c(c2)OC)OCO3
CACTVS 3.385COc1ccc(\C=C(/C)C(=O)c2cc(OC)c3OCOc3c2)cc1O
ACDLabs 12.01COc1c(O)cc(cc1)[C@H]=C(C)C(=O)c2cc(c3c(c2)OCO3)OC
CACTVS 3.385COc1ccc(C=C(C)C(=O)c2cc(OC)c3OCOc3c2)cc1O
Name:(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
ZINC: ZINC000584904725
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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