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BioLiP

PDB CCD ID: ILN
Number of entries in BioLiP: 4
Chemical formula: C21 H20 N8 O3
InChI: InChI=1S/C21H20N8O3/c1-27-18(15(12-23-27)21(31)28-7-9-32-10-8-28)20(30)24-16-11-17-25-19(26-29(17)13-22-16)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,24,30)
InChIKey: PWLNXLRJJMPAHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1cc2nc(nn2cn1)c1ccccc1)N1CCOCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3cc4nc(nn4cn3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3cc4nc(nn4cn3)c5ccccc5
Name:1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-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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