Chemical Components in the PDB

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4SU : Summary

Code

4SU

One-letter code

U

Molecule name

4-THIOURIDINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(5-O-phosphono-beta-D-ribofuranosyl)-4-thioxo-3,4-dihydropyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H13 N2 O8 P S

Formal charge

0

Molecular weight

340.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=S)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=S)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=S)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

IUPAC InChI

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

IUPAC InChI key

CKTAUHRBDDXUDJ-XVFCMESISA-N
4SU

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

U

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned