SEQ2FUN

BioLiP

PDB CCD ID: XET
Number of entries in BioLiP: 1
Chemical formula: C22 H26 F3 N5 O4 S
InChI: InChI=1S/C22H26F3N5O4S/c1-14(2)16-6-15(7-18(8-16)34-22(23,24)25)9-26-20-27-10-17(11-28-20)19(31)30-5-4-21(30)12-29(13-21)35(3,32)33/h6-8,10-11,14H,4-5,9,12-13H2,1-3H3,(H,26,27,28)
InChIKey: AJGQSOQDPFCOEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cc(CNc2ncc(cn2)C(=O)N3CCC34CN(C4)[S](C)(=O)=O)cc(OC(F)(F)F)c1
ACDLabs 12.01O=S(C)(=O)N1CC2(CCN2C(=O)c2cnc(NCc3cc(cc(OC(F)(F)F)c3)C(C)C)nc2)C1
OpenEye OEToolkits 2.0.7CC(C)c1cc(cc(c1)OC(F)(F)F)CNc2ncc(cn2)C(=O)N3CCC34CN(C4)S(=O)(=O)C
Name:[6-(methanesulfonyl)-1,6-diazaspiro[3.3]heptan-1-yl][2-({[3-(propan-2-yl)-5-(trifluoromethoxy)phenyl]methyl}amino)pyrimidin-5-yl]methanone
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).