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BioLiP

PDB CCD ID: IJJ
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N3 O6
InChI: InChI=1S/C21H23N3O6/c1-26-15-7-5-13(11-17(15)28-3)9-10-22-20(25)21-23-19(24-30-21)14-6-8-16(27-2)18(12-14)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,25)
InChIKey: GVKZOYXTOVFRQE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c3)OC)OC
CACTVS 3.385COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC
Name:3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
ChEMBL: CHEMBL2097844
ZINC: ZINC000001428900
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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