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BioLiP

PDB CCD ID: D37
Number of entries in BioLiP: 1
Chemical formula: C18 H23 N7 O2 S
InChI: InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
InChIKey: PARUULGUCQEWNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
OpenEye OEToolkits 1.7.0CS(=O)(=O)Nc1ccc(cn1)Nc2ncc3cnn(c3n2)C4CCCCCC4
ACDLabs 12.01O=S(=O)(Nc1ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)C
Name:N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
ChEMBL: CHEMBL1825096
ZINC: ZINC000072182216
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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