SEQ2FUN

BioLiP

PDB CCD ID: T3E
Number of entries in BioLiP: 3
Chemical formula: C16 H15 N7 O2 S2
InChI: InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)
InChIKey: SGOFFNQMBSXTRU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N)C#N
ACDLabs 12.01O=S(=O)(N)c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC
Name:3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
ChEMBL: CHEMBL2312183
ZINC: ZINC000095597472
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).