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BioLiP

PDB CCD ID: X9J
Number of entries in BioLiP: 1
Chemical formula: C24 H23 F N8 O2
InChI: InChI=1S/C24H23FN8O2/c1-24(2,3)23-31-22(35-32-23)21(34)27-10-14-6-5-13(9-17(14)25)16-7-8-26-20-18(16)29-19(30-20)15-11-28-33(4)12-15/h5-9,11-12H,10H2,1-4H3,(H,27,34)(H,26,29,30)
InChIKey: KHIWVHWOVLFXIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2cc(CNC(=O)c1nc(no1)C(C)(C)C)c(cc2c3ccnc5c3nc(c4cn(C)nc4)n5)F
CACTVS 3.385Cn1cc(cn1)c2[nH]c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)c(F)c4)n2
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(on1)C(=O)NCc2ccc(cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C
Name:3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
ChEMBL: CHEMBL4850235
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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