Chemical Components in the PDB

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DUR : Summary

Code

DUR

One-letter code

X

Molecule name

2'-DEOXYURIDINE

Systematic names

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

Formula

C9 H12 N2 O5

Formal charge

0

Molecular weight

228.202 Da

SMILES

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

IUPAC InChI

InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1

IUPAC InChI key

MXHRCPNRJAMMIM-SHYZEUOFSA-N
DUR

wwPDB Information

Atom count

28 (16 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