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BioLiP

PDB CCD ID: Q0N
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N7 O
InChI: InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18)
InChIKey: DSZOJRUPLFLUKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N
Name:4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-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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