Chemical Components in the PDB

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DUD : Summary

Code

DUD

One-letter code

X

Molecule name

DEOXYURIDINE-5'-DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxyuridine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

Formula

C9 H14 N2 O11 P2

Formal charge

0

Molecular weight

388.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P](O)(O)=O)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)CO[P@](=O)(O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

IUPAC InChI key

QHWZTVCCBMIIKE-SHYZEUOFSA-N
DUD

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned