Chemical Components in the PDB

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5AA : Summary

Code

5AA

One-letter code

A

Molecule name

N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3'-amino-3'-deoxy-N,N-dimethyladenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2S,3S,4R,5R)-3-amino-5-(6-dimethylaminopurin-9-yl)-4-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C12 H19 N6 O6 P

Formal charge

0

Molecular weight

374.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(n2cnc1c2ncnc1N(C)C)C(O)C3N
SMILES CACTVS 3.341 CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](N)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)N)O
Canonical SMILES CACTVS 3.341 CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](N)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)N)O

IUPAC InChI

InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1

IUPAC InChI key

BFPIKGKMRKBBBF-GRIPGOBMSA-N
5AA

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DA

Defined at

2004-12-29

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned