SEQ2FUN

BioLiP

PDB CCD ID: NVW
Number of entries in BioLiP: 2
Chemical formula: C25 H28 N4 O3 S
InChI: InChI=1S/C25H28N4O3S/c1-25(2,3)29-21(30)16-17-11-13-19(14-12-17)26-24-22-20(10-7-15-33(22,31)32)27-23(28-24)18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKey: IHIZFBWFXODXJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)NC(=O)Cc1ccc(Nc2nc(nc3CCC[S](=O)(=O)c23)c4ccccc4)cc1
OpenEye OEToolkits 1.7.6CC(C)(C)NC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4ccccc4)CCCS3(=O)=O
ACDLabs 12.01O=C(NC(C)(C)C)Cc1ccc(cc1)Nc2nc(nc3c2S(=O)(=O)CCC3)c4ccccc4
Name:N-tert-butyl-2-{4-[(5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl}acetamide
ChEMBL: CHEMBL2385758
ZINC: ZINC000095920982
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).