BioLiP

PDB

BioLiP

PDB CCD ID:

FTD

Number of entries in BioLiP:

Chemical formula:

C8 H14 F N3 O9 P2 S

InChI:

InChI=1S/C8H14FN3O9P2S/c9-4-1-12(8(13)11-7(4)10)5-3-24-6(20-5)2-19-23(17,18)21-22(14,15)16/h5-6H,1-3,10H2,(H,11,13)(H,17,18)(H2,14,15,16)/t5-,6+/m0/s1

InChIKey:

DSUZHKWUVJBGFZ-NTSWFWBYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC1=C(F)CN([C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N1
CACTVS 3.370	NC1=C(F)CN([CH]2CS[CH](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N1
OpenEye OEToolkits 1.7.6	C1C(OC(S1)COP(=O)(O)OP(=O)(O)O)N2CC(=C(NC2=O)N)F
OpenEye OEToolkits 1.7.6	C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2CC(=C(NC2=O)N)F
ACDLabs 12.01	O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=C(F)C1)N)CS2

Name:

[(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate

ZINC:

ZINC000103542020

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).