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BioLiP Library

PDB CCD ID: 98A
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N9
InChI: InChI=1S/C18H19N9/c1-24-11-15(10-22-24)14-9-16-17(21-13-23-27(16)12-14)25-5-7-26(8-6-25)18-19-3-2-4-20-18/h2-4,9-13H,5-8H2,1H3
InChIKey: HKKJTAWWASVXFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc3c(ncnn3c2)N4CCN(CC4)c5ncccn5
CACTVS 3.385Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncccn5)c3c2
Name:6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine
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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