Chemical Components in the PDB

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26A : Summary

Code

26A

One-letter code

A

Molecule name

6N-DIMETHYLADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N-dimethyladenosine
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5R)-2-(6-dimethylaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Formula

C12 H17 N5 O4

Formal charge

0

Molecular weight

295.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1N(C)C)n(c2)C3OC(C(O)C3O)CO
SMILES CACTVS 3.341 CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
Canonical SMILES CACTVS 3.341 CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[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)CO)O)O

IUPAC InChI

InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1

IUPAC InChI key

WVGPGNPCZPYCLK-WOUKDFQISA-N
26A

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

Yes

Standard parent

A

Defined at

2005-07-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned