Chemical Components in the PDB

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U33 : Summary

Code

U33

One-letter code

U

Molecule name

5-BROMO-2'-DEOXY URIDINE

Systematic names

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

Formula

C9 H11 Br N2 O5

Formal charge

0

Molecular weight

307.098 Da

SMILES

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

IUPAC InChI

InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

IUPAC InChI key

WOVKYSAHUYNSMH-RRKCRQDMSA-N
U33

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DU

Defined at

1993-07-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned