Chemical Components in the PDB

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ADN : Summary

Code

ADN

One-letter code

X

Molecule name

ADENOSINE

Systematic names

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

Formula

C10 H13 N5 O4

Formal charge

0

Molecular weight

267.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

IUPAC InChI

InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

OIRDTQYFTABQOQ-KQYNXXCUSA-N
ADN

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned