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BioLiP Library

PDB CCD ID: 5Y2
Number of entries in BioLiP: 2
Chemical formula: C19 H19 N7 O
InChI: InChI=1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25)
InChIKey: GDSQVLMYYCNAGP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4
CACTVS 3.385CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C
Name:~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
ChEMBL: CHEMBL2409175
ZINC: ZINC000096273295
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)(download the PDF file).
  • 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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