Chemical Components in the PDB

pdbe.org/chem
spacer

3AD : Summary

Code

3AD

One-letter code

X

Molecule name

3'-DEOXYADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3'-deoxyadenosine
OpenEye OEToolkits 1.5.0 (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol

Formula

C10 H13 N5 O3

Formal charge

0

Molecular weight

251.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1n(c2)C3OC(CC3O)CO)N
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)C[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(CC(O3)CO)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)C[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO)O)N

IUPAC InChI

InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1

IUPAC InChI key

OFEZSBMBBKLLBJ-BAJZRUMYSA-N
3AD

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

2000-08-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned