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BioLiP

PDB CCD ID: 50P
Number of entries in BioLiP: 1
Chemical formula: C16 H14 N4 O
InChI: InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
InChIKey: DHXKRMSKXLDZGY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2(C(C)C)=C(c1ccccc1)Nc3n(C2=O)ncc3C#N
OpenEye OEToolkits 1.9.2CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3ccccc3
CACTVS 3.385CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3ccccc3
Name:7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL: CHEMBL4454253
ZINC: ZINC000328578212
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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