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BioLiP

PDB CCD ID: JN6
Number of entries in BioLiP: 4
Chemical formula: C20 H19 N7 O3
InChI: InChI=1S/C20H19N7O3/c1-26-17(14(11-22-26)18(29)21-8-10-28)19(30)24-16-7-9-27-12-15(23-20(27)25-16)13-5-3-2-4-6-13/h2-7,9,11-12,28H,8,10H2,1H3,(H,21,29)(H,23,24,25,30)
InChIKey: DCBNCLCYKVAMBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc(C(=O)NCCO)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NCCO)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
ACDLabs 12.01O=C(NCCO)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
Name:N~4~-(2-hydroxyethyl)-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
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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