Chemical Components in the PDB

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SON : Summary

Code

SON

One-letter code

X

Molecule name

ADENOSINE PHOSPHONOACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-(phosphonoacetyl)adenosine
OpenEye OEToolkits 1.5.0 [2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]-2-oxo-ethyl]phosphonic acid

Formula

C12 H16 N5 O8 P

Formal charge

0

Molecular weight

389.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)CC(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](COC(=O)C[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COC(=O)CP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COC(=O)C[P](O)(O)=O)[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)COC(=O)CP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1

IUPAC InChI key

KJNLSEOJEFDELT-JJNLEZRASA-N
SON

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned