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BioLiP

PDB CCD ID: VCI
Number of entries in BioLiP: 2
Chemical formula: C16 H17 N5 O2 S
InChI: InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-7-5-11(6-8-12)14-13(9-4-10-2-3-10)15(17)20-16(18)19-14/h5-8,10,21H,2-3H2,1H3,(H4,17,18,19,20)
InChIKey: GEEYVAKBEISXHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1ccc(cc1)c2c(c(nc(n2)N)N)C#CC3CC3
CACTVS 3.385C[S](=O)(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3
Name:~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]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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