SEQ2FUN

BioLiP

PDB CCD ID: VBJ
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N5 O2 S
InChI: InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-4-2-3-11(9-12)14-13(8-7-10-5-6-10)15(17)20-16(18)19-14/h2-4,9-10,21H,5-6H2,1H3,(H4,17,18,19,20)
InChIKey: CVABKGUTTDGMDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1cccc(c1)c2c(c(nc(n2)N)N)C#CC3CC3
CACTVS 3.385C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(N)c2C#CC3CC3
Name:~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).