Chemical Components in the PDB

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8OD : Summary

Code

8OD

One-letter code

X

Molecule name

[(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 8-oxoadenosine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.7.0 [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

Formula

C10 H15 N5 O11 P2

Formal charge

0

Molecular weight

443.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OCC3OC(N2C(=O)Nc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.370 Nc1ncnc2N([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=O)Nc12
SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.370 Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C10H15N5O11P2/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

IUPAC InChI key

RKHXUJRVBUXHAN-UUOKFMHZSA-N
8OD

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned