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BioLiP

PDB CCD ID: QDT
Number of entries in BioLiP: 4
Chemical formula: C23 H23 N3 O5
InChI: InChI=1S/C23H23N3O5/c1-13(2)11-31-22(28)23(8-9-23)21-24-19-18(29-3)7-6-17(26(19)25-21)14-4-5-16-15(10-14)12-30-20(16)27/h4-7,10,13H,8-9,11-12H2,1-3H3
InChIKey: LUUUHUYQTLUIDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(n2nc(nc12)C3(CC3)C(=O)OCC(C)C)c4ccc5C(=O)OCc5c4
OpenEye OEToolkits 2.0.7CC(C)COC(=O)C1(CC1)c2nc3c(ccc(n3n2)c4ccc5c(c4)COC5=O)OC
Name:2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
ChEMBL: CHEMBL4747201
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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