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BioLiP

PDB CCD ID: A1D8O
Number of entries in BioLiP: 2
Chemical formula: C18 H16 O5
InChI: InChI=1S/C18H16O5/c1-3-22-17-9-11(4-7-15(17)21-2)8-14-13-6-5-12(19)10-16(13)23-18(14)20/h4-10,19H,3H2,1-2H3/b14-8-
InChIKey: HEJMHLCXAFJBCY-ZSOIEALJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1cc(ccc1OC)C=C2C(=O)Oc3cc(O)ccc23
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1OC)C=C2c3ccc(cc3OC2=O)O
CACTVS 3.385CCOc1cc(ccc1OC)\C=C2/C(=O)Oc3cc(O)ccc23
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1OC)/C=C\2/c3ccc(cc3OC2=O)O
Name:(3~{Z})-3-[(3-ethoxy-4-methoxy-phenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one;
LDC271 INHIBITOR
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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