Chemical Components in the PDB

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A5O : Summary

Code

A5O

One-letter code

A

Molecule name

ADENINE ARABINOSE-5'-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 11.02 9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine
OpenEye OEToolkits 1.6.1 [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H14 N5 O7 P

Formal charge

0

Molecular weight

347.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.352 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.352 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1

IUPAC InChI key

UDMBCSSLTHHNCD-UHTZMRCNSA-N
A5O

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

2009-10-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned