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BioLiP

PDB CCD ID: RR3
Number of entries in BioLiP: 2
Chemical formula: C15 H14 N6 O2 S
InChI: InChI=1S/C15H14N6O2S/c1-21-14-13(8-19-21)17-10-18-15(14)20-24(22,23)9-12-4-2-11(3-5-12)6-7-16/h2-5,8,10H,6,9H2,1H3,(H,17,18,20)
InChIKey: MNVMBEGUZDUKJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CCc1ccc(cc1)CS(=O)(=O)Nc1ncnc2cnn(C)c12
OpenEye OEToolkits 2.0.7Cn1c2c(cn1)ncnc2NS(=O)(=O)Cc3ccc(cc3)CC#N
CACTVS 3.385Cn1ncc2ncnc(N[S](=O)(=O)Cc3ccc(CC#N)cc3)c12
Name:1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-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)(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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