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BioLiP

PDB CCD ID: S92
Number of entries in BioLiP: 2
Chemical formula: C24 H26 N10 O
InChI: InChI=1S/C24H26N10O/c25-13-17-15-27-34-20(28-18-5-6-18)12-19(29-24(17)34)22-23(16-4-7-21(35)26-14-16)33(31-30-22)11-10-32-8-2-1-3-9-32/h4,7,12,14-15,18,28H,1-3,5-6,8-11H2,(H,26,35)
InChIKey: DSBYVYTVSKXJPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(nc2c(cnn2c1NC3CC3)C#N)c4c(n(nn4)CCN5CCCCC5)C6=CNC(=O)C=C6
CACTVS 3.385O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4
Name:7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)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)(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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