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BioLiP

PDB CCD ID: JRL
Number of entries in BioLiP: 4
Chemical formula: C21 H19 N7 O2
InChI: InChI=1S/C21H19N7O2/c1-26-18(15(12-22-26)20(30)27-9-5-10-27)19(29)24-17-8-11-28-13-16(23-21(28)25-17)14-6-3-2-4-7-14/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,23,24,25,29)
InChIKey: WIFHDHBCCRURLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1)N1CCC1
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
Name:4-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]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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