BioLiP

PDB

BioLiP

PDB CCD ID:

A1IT3

Number of entries in BioLiP:

Chemical formula:

C9 H13 N2 O8 P S

InChI:

InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(14)10-5)8-7(21)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13,21H,3H2,(H,10,12,14)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

InChIKey:

NYWGEABRDXTLQJ-XVFCMESISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)S
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)S
CACTVS 3.385	O[CH]1[CH](S)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.385	O[C@H]1[C@@H](S)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O

Name:

2'-thiouridine-5'-monophosphate;
((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-mercaptotetrahydrofuran-2-yl)methyl dihydrogen phosphate;
[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-sulfanyl-oxolan-2-yl]methyl dihydrogen phosphate;
2'-SH UMP

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).