BioLiP

PDB

BioLiP

PDB CCD ID:

EW3

Number of entries in BioLiP:

Chemical formula:

C9 H14 F N2 O8 P

InChI:

InChI=1S/C9H14FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h4,6-8,14H,1-3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

InChIKey:

QEKJBDVYKHPUGN-XVFCMESISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F
CACTVS 3.385	O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7	C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F
CACTVS 3.385	O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O

Name:

[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-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).