BioLiP

PDB

BioLiP

PDB CCD ID:

B7P

Number of entries in BioLiP:

Chemical formula:

C9 H14 F N2 O14 P3

InChI:

InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

InChIKey:

YQOCUTDPKPPQGA-RRKCRQDMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
OpenEye OEToolkits 2.0.6	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385	O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
OpenEye OEToolkits 2.0.6	C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
ACDLabs 12.01	C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP(=O)(O)OP(O)(OP(=O)(O)O)=O)=O

Name:

2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate);
5-FdUTP

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).