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BioLiP

PDB CCD ID: A1H8C
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N11
InChI: InChI=1S/C22H25N11/c1-2-31(8-7-23)18-6-5-17(9-19(18)32-13-25-26-14-32)28-20-10-21(29-16-3-4-16)33-22(30-20)15(11-24)12-27-33/h5-6,9-10,12-14,16,29H,2-4,7-8,23H2,1H3,(H,28,30)
InChIKey: VVIQQTQLDDARAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CCN)c1ccc(cc1n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
CACTVS 3.385CCN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1n5cnnc5
Name:5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
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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