SEQ2FUN

BioLiP

PDB CCD ID: 84E
Number of entries in BioLiP: 0
Chemical formula: C11 H14 F3 N2 O8 P S
InChI: InChI=1S/C11H14F3N2O8PS/c1-5-3-16(9(19)15-8(5)18)7-2-6(17)10(24-7,26-11(12,13)14)4-23-25(20,21)22/h3,6-7,17H,2,4H2,1H3,(H,15,18,19)(H2,20,21,22)/t6-,7+,10-/m0/s1
InChIKey: JESWWYATFFIOBE-PJKMHFRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2)(COP(=O)(O)O)SC(F)(F)F)O
CACTVS 3.385CC1=CN([CH]2C[CH](O)[C](CO[P](O)(O)=O)(O2)SC(F)(F)F)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2CC(C(O2)(COP(=O)(O)O)SC(F)(F)F)O
CACTVS 3.385CC1=CN([C@H]2C[C@H](O)[C@@](CO[P](O)(O)=O)(O2)SC(F)(F)F)C(=O)NC1=O
Name:[(2S,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-2-(trifluoromethylsulfanyl)oxolan-2-yl]methyl dihydrogen phosphate
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).