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BioLiP

PDB CCD ID: CJ6
Number of entries in BioLiP: 2
Chemical formula: C12 H20 N6
InChI: InChI=1S/C12H20N6/c1-17-4-6-18(7-5-17)11-8-10(14-9-2-3-9)15-12(13)16-11/h8-9H,2-7H2,1H3,(H3,13,14,15,16)
InChIKey: FIEMJUXXGVKTNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2cc(nc(n2)N)NC3CC3
Name:N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
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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