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BioLiP

PDB CCD ID: IIX
Number of entries in BioLiP: 4
Chemical formula: C17 H17 N7 O2
InChI: InChI=1S/C17H17N7O2/c1-23-15(11(10-19-23)17(26)24-7-4-8-24)16(25)20-14-9-13(21-22-14)12-5-2-3-6-18-12/h2-3,5-6,9-10H,4,7-8H2,1H3,(H2,20,21,22,25)
InChIKey: QDVCDECQBDYFIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc([nH]n3)c4ccccn4
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc([nH]n3)c4ccccn4
ACDLabs 12.01O=C(Nc1cc([NH]n1)c1ccccn1)c1c(cnn1C)C(=O)N1CCC1
Name:4-(azetidine-1-carbonyl)-1-methyl-N-[5-(pyridin-2-yl)-1H-pyrazol-3-yl]-1H-pyrazole-5-carboxamide
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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