Chemical Components in the PDB

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UPS : Summary

Code

UPS

One-letter code

U

Molecule name

2'-deoxy-5'-O-thiophosphonouridine

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-5'-O-thiophosphonouridine
OpenEye OEToolkits 1.5.0 1-[(2R,4S,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxy-oxolan-2-yl]pyrimidine-2,4-dione

Formula

C9 H13 N2 O7 P S

Formal charge

0

Molecular weight

324.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=S)(O)O
SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=S)(O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=S)(O)O)O

IUPAC InChI

InChI=1S/C9H13N2O7PS/c12-5-3-8(11-2-1-7(13)10-9(11)14)18-6(5)4-17-19(15,16)20/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,20)/t5-,6+,8+/m0/s1

IUPAC InChI key

LGZBLTPUGKWVDT-SHYZEUOFSA-N
UPS

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DU

Defined at

2009-02-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned