BioLiP

PDB

BioLiP

PDB CCD ID:

F3H

Number of entries in BioLiP:

Chemical formula:

C11 H16 F N2 O8 P

InChI:

InChI=1S/C11H16FN2O8P/c1-5-2-14(11(17)13-10(5)16)6-3-21-7(9(15)8(6)12)4-22-23(18,19)20/h2,6-9,15H,3-4H2,1H3,(H,13,16,17)(H2,18,19,20)/t6-,7-,8+,9-/m1/s1

InChIKey:

RHZOVKWYBYFNDA-LURQLKTLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1=CN(C(=O)NC1=O)[C@@H]2CO[C@@H]([C@H]([C@H]2F)O)COP(=O)(O)O
CACTVS 3.370	CC1=CN([CH]2CO[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O
OpenEye OEToolkits 1.7.0	CC1=CN(C(=O)NC1=O)C2COC(C(C2F)O)COP(=O)(O)O
CACTVS 3.370	CC1=CN([C@@H]2CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2F)C(=O)NC1=O
ACDLabs 12.01	O=P(O)(O)OCC2OCC(N1C(=O)NC(=O)C(=C1)C)C(F)C2O

Name:

1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol;
1,5-anhydro-2,3-dideoxy-3-fluoro-2-(thymin-1-yl)-D-altritol-5-dihydrogenphosphate

ZINC:

ZINC000098208852

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).