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BioLiP

PDB CCD ID: A1ITA
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N9 O2
InChI: InChI=1S/C23H25N9O2/c1-25-22-19(16-11-26-12-17-18(16)27-13-31(17)2)29-20(21(24)33)23(30-22)28-14-3-5-15(6-4-14)32-7-9-34-10-8-32/h3-6,11-13H,7-10H2,1-2H3,(H2,24,33)(H2,25,28,30)
InChIKey: LHHRWQSZVGBCHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(Nc2ccc(cc2)N3CCOCC3)c(nc1c4cncc5n(C)cnc45)C(N)=O
OpenEye OEToolkits 2.0.7CNc1c(nc(c(n1)Nc2ccc(cc2)N3CCOCC3)C(=O)N)c4cncc5c4ncn5C
Name:5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide
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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