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BioLiP

PDB CCD ID: IFI
Number of entries in BioLiP: 4
Chemical formula: C19 H22 N8 O3
InChI: InChI=1S/C19H22N8O3/c1-24-16(14(12-20-24)18(29)25-4-2-5-25)17(28)21-13-3-6-27-15(11-13)22-19(23-27)26-7-9-30-10-8-26/h3,6,11-12H,2,4-5,7-10H2,1H3,(H,21,28)
InChIKey: XCQNFTGVTQAWMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCOCC5
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCOCC5
ACDLabs 12.01O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(nn2cc1)N1CCOCC1
Name:4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-a]pyridin-7-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)(download the PDF file).
  • 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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