Chemical Components in the PDB

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U8U : Summary

Code

U8U

One-letter code

U

Molecule name

5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE

Systematic names

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

Formula

C11 H18 N3 O8 P S

Formal charge

0

Molecular weight

383.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=S)N(C=C1CNC)C2OC(C(O)C2O)COP(=O)(O)O
SMILES CACTVS 3.341 CNCC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=S)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CNCC1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 CNCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=S)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CNCC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C11H18N3O8PS/c1-12-2-5-3-14(11(24)13-9(5)17)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,12,15-16H,2,4H2,1H3,(H,13,17,24)(H2,18,19,20)/t6-,7-,8-,10-/m1/s1

IUPAC InChI key

LVNQROXSHGRCLA-FDDDBJFASA-N
U8U

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

U

Defined at

2000-05-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned