Chemical Components in the PDB

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5AD : Summary

Code

5AD

One-letter code

X

Molecule name

5'-DEOXYADENOSINE

Systematic names

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

Formula

C10 H13 N5 O3

Formal charge

0

Molecular weight

251.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C)N
SMILES CACTVS 3.341 C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES CACTVS 3.341 C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

XGYIMTFOTBMPFP-KQYNXXCUSA-N
5AD

wwPDB Information

Atom count

31 (18 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