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BioLiP

PDB CCD ID: MKP
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N5 O3
InChI: InChI=1S/C21H21N5O3/c1-12-5-6-13(19(27)24-17-7-8-29-25-17)9-15(12)14-10-16-18(22-11-14)26(20(28)23-16)21(2,3)4/h5-11H,1-4H3,(H,23,28)(H,24,25,27)
InChIKey: OTRRQGBKFMGRTG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1c2cc3c(nc2)N(C(=O)N3)C(C)(C)C)C(=O)Nc4ccon4
CACTVS 3.385Cc1ccc(cc1c2cnc3N(C(=O)Nc3c2)C(C)(C)C)C(=O)Nc4ccon4
ACDLabs 12.01c1c(ccc(c1c2cc3c(nc2)N(C(N3)=O)C(C)(C)C)C)C(Nc4ccon4)=O
Name:3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide
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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