Chemical Components in the PDB

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5UA : Summary

Code

5UA

One-letter code

X

Molecule name

5'-O-CARBOXY-2'-DEOXYADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-carboxy-2'-deoxyadenosine
OpenEye OEToolkits 1.6.1 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl hydrogen carbonate

Formula

C11 H13 N5 O5

Formal charge

0

Molecular weight

295.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
SMILES CACTVS 3.352 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](COC(O)=O)O3
SMILES OpenEye OEToolkits 1.6.1 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COC(=O)O)O)N
Canonical SMILES CACTVS 3.352 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](COC(O)=O)O3
Canonical SMILES OpenEye OEToolkits 1.6.1 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COC(=O)O)O)N

IUPAC InChI

InChI=1S/C11H13N5O5/c12-9-8-10(14-3-13-9)16(4-15-8)7-1-5(17)6(21-7)2-20-11(18)19/h3-7,17H,1-2H2,(H,18,19)(H2,12,13,14)/t5-,6+,7+/m0/s1

IUPAC InChI key

YSFXGKUPZLTGKR-RRKCRQDMSA-N
5UA

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned