Chemical Components in the PDB

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EDU : Summary

Code

EDU

One-letter code

X

Molecule name

2'-deoxy-5-ethynyluridine

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5-ethynyluridine
OpenEye OEToolkits 1.7.6 5-ethynyl-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione

Formula

C11 H12 N2 O5

Formal charge

0

Molecular weight

252.223 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2)CO
SMILES CACTVS 3.385 OC[CH]1O[CH](C[CH]1O)N2C=C(C#C)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.7.6 C#CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#C)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O

IUPAC InChI

InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1

IUPAC InChI key

CDEURGJCGCHYFH-DJLDLDEBSA-N
EDU

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-12

Last modified at

2014-08-08

Status

Released

Obsoleted

Not Assigned