BioLiP

PDB

BioLiP

PDB CCD ID:

A1I9V

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O8 P S

InChI:

InChI=1S/C10H15N2O8PS/c1-4-2-12(10(22)11-8(4)15)9-7(14)6(13)5(20-9)3-19-21(16,17)18/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,22)(H2,16,17,18)/t5-,6-,7-,9-/m1/s1

InChIKey:

TYPPXSBSSBTYPX-JXOAFFINSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=S)NC1=O
OpenEye OEToolkits 2.0.7	CC1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.385	CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=S)NC1=O
OpenEye OEToolkits 2.0.7	CC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

Name:

5-METHYL-2-THIO-URIDINE-5'-MONOPHOSPHATE;
[(2~{R},3~{S},4~{R},5~{R})-5-(5-methyl-4-oxidanylidene-2-sulfanylidene-pyrimidin-1-yl)-3,4-bis(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).