Chemical Components in the PDB

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P22 : Summary

Code

P22

One-letter code

X

Molecule name

ETHYL DIHYDROGEN DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0 ethyl phosphono hydrogen phosphate

Formula

C2 H8 O7 P2

Formal charge

0

Molecular weight

206.028 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OP(=O)(O)OCC)(O)O
SMILES CACTVS 3.341 CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 CCO[P@@](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCO[P@](=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)

IUPAC InChI key

OJDJHGIXNZPZFD-UHFFFAOYSA-N
P22

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned