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BioLiP

PDB CCD ID: D9C
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N O5
InChI: InChI=1S/C20H19NO5/c1-5-25-19-15(24-4)8-6-11-10-13-16-12(20(22)21(13)2)7-9-14(23-3)18(16)26-17(11)19/h6-10H,5H2,1-4H3
InChIKey: GXNVVSKRYGROPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc12)c34
OpenEye OEToolkits 2.0.7CCOc1c(ccc2c1Oc3c(ccc4c3C(=C2)N(C4=O)C)OC)OC
Name:4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
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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