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BioLiP

PDB CCD ID: CZ5
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N7 O2
InChI: InChI=1S/C17H17N7O2/c1-2-19-17(26)23-15-9-14(24-8-4-7-21-24)13(11-20-15)16(25)22-12-5-3-6-18-10-12/h3-11H,2H2,1H3,(H,22,25)(H2,19,20,23,26)
InChIKey: JCTRAYIUGCXVJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cccn3
CACTVS 3.385CCNC(=O)Nc1cc(n2cccn2)c(cn1)C(=O)Nc3cccnc3
Name:6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
ChEMBL: CHEMBL4459270
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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