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BioLiP

PDB CCD ID: IG9
Number of entries in BioLiP: 4
Chemical formula: C21 H19 N7 O2
InChI: InChI=1S/C21H19N7O2/c1-26-19(15(11-23-26)21(30)27-9-4-10-27)20(29)25-17-12-28(13-22-17)18-8-7-14-5-2-3-6-16(14)24-18/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,25,29)
InChIKey: HLOIHBUUYVDORH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1cn(cn1)c1ccc2ccccc2n1)N1CCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cn(cn3)c4ccc5ccccc5n4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cn(cn3)c4ccc5ccccc5n4
Name:4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-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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