Chemical Components in the PDB

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8DA : Summary

Code

8DA

One-letter code

X

Molecule name

8-OXODEOXYADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-amino-9-(2-deoxy-beta-L-erythro-pentofuranosyl)-1,2,7,9-tetrahydro-8H-purin-8-one
OpenEye OEToolkits 1.5.0 6-amino-9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dihydro-1H-purin-8-one

Formula

C10 H15 N5 O4

Formal charge

0

Molecular weight

269.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC1=C(N)NCN=C1N2C3OC(C(O)C3)CO
SMILES CACTVS 3.341 NC1=C2NC(=O)N([CH]3C[CH](O)[CH](CO)O3)C2=NCN1
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C3=NCNC(=C3NC2=O)N)CO)O
Canonical SMILES CACTVS 3.341 NC1=C2NC(=O)N([C@@H]3C[C@@H](O)[C@H](CO)O3)C2=NCN1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H](O[C@@H]1N2C3=NCNC(=C3NC2=O)N)CO)O

IUPAC InChI

InChI=1S/C10H15N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h4-6,12,16-17H,1-3,11H2,(H,14,18)/t4-,5+,6+/m1/s1

IUPAC InChI key

KTCVXRUKSBTHOG-SRQIZXRXSA-N
8DA

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned