BioLiP

PDB

BioLiP

PDB CCD ID:

TFE

Number of entries in BioLiP:

Chemical formula:

C12 H16 F3 N2 O9 P

InChI:

InChI=1S/C12H16F3N2O9P/c1-5-2-17(11(20)16-9(5)19)10-8(24-4-12(13,14)15)7(18)6(26-10)3-25-27(21,22)23/h2,6-8,10,18H,3-4H2,1H3,(H,16,19,20)(H2,21,22,23)/t6-,7-,8-,10-/m1/s1

InChIKey:

YTGJEPUSXBDJRJ-FDDDBJFASA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)COC2C(O)C(OC2N1C(=O)NC(=O)C(=C1)C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCC(F)(F)F
CACTVS 3.341	CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCC(F)(F)F)C(=O)NC1=O
CACTVS 3.341	CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCC(F)(F)F)C(=O)NC1=O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCC(F)(F)F

Name:

2'-O-[2-(TRIFLUORO)ETHYL] THYMIDINE-5'-MONOPHOSPHATE

ZINC:

ZINC000058632786

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).