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BioLiP

PDB CCD ID: PKE
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N7 O3 S
InChI: InChI=1S/C20H21N7O3S/c1-27(31(2,29)30)19-13(4-3-8-21-19)12-23-17-7-9-22-20(26-17)24-15-5-6-16-14(10-15)11-18(28)25-16/h3-10H,11-12H2,1-2H3,(H,25,28)(H2,22,23,24,26)
InChIKey: BTIZXJFJJCRTBP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)CNc2ccnc(n2)Nc3ccc4c(c3)CC(=O)N4)S(=O)(=O)C
CACTVS 3.385CN(c1ncccc1CNc2ccnc(Nc3ccc4NC(=O)Cc4c3)n2)[S](C)(=O)=O
Name:~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
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).
  • 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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