Chemical Components in the PDB

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A3A : Summary

Code

A3A

One-letter code

A

Molecule name

2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-5'-adenylic acid
OpenEye OEToolkits 1.5.0 [(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H14 N5 O6 P

Formal charge

0

Molecular weight

331.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N

IUPAC InChI

InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m0/s1

IUPAC InChI key

KHWCHTKSEGGWEX-XVMARJQXSA-N
A3A

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DA

Defined at

2004-01-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned