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BioLiP

PDB CCD ID: 60B
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N8 O2 S
InChI: InChI=1S/C20H22N8O2S/c1-12(2)28-13(3)24-16-10-22-19(8-17(16)28)25-18-6-7-21-20(26-18)14-9-23-27(11-14)31(29,30)15-4-5-15/h6-12,15H,4-5H2,1-3H3,(H,21,22,25,26)
InChIKey: NOWVRPHFPYFSDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12
OpenEye OEToolkits 2.0.4Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5
Name:~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
ChEMBL: CHEMBL5281373
ZINC: ZINC000222725730
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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