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BioLiP

PDB CCD ID: 0Y4
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N9 O
InChI: InChI=1S/C20H19N9O/c1-12-4-5-15(6-16(12)24-13(2)30)25-17-7-19(26-18-10-28(3)11-22-18)29-20(27-17)14(8-21)9-23-29/h4-7,9-11,26H,1-3H3,(H,24,30)(H,25,27)
InChIKey: BVIIISKMMOOOPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1c(ccc(c1)Nc2nc4c(C#N)cnn4c(c2)Nc3ncn(c3)C)C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C
CACTVS 3.370Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1
Name:N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide
ChEMBL: CHEMBL2409184
ZINC: ZINC000095921144
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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