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BioLiP

PDB CCD ID: U82
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N3 O
InChI: InChI=1S/C20H19N3O/c1-20(2,3)15-6-4-13(5-7-15)16-12-24-18-9-8-17(23-19(16)18)14-10-21-22-11-14/h4-12H,1-3H3,(H,21,22)
InChIKey: OOLXXVMFVSTNLJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)c2coc3c2nc(cc3)c4c[nH]nc4
CACTVS 3.385CC(C)(C)c1ccc(cc1)c2coc3ccc(nc23)c4c[nH]nc4
Name:3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine;
3-(4-~{tert}-butylphenyl)-5-(1~{H}-pyrazol-4-yl)furo[3,2-b]pyridine
ChEMBL: CHEMBL4777288
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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