Chemical Components in the PDB

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DPO : Summary

Code

DPO

One-letter code

X

Molecule name

DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 diphosphate
OpenEye OEToolkits 1.7.2 phosphonato phosphate

Formula

O7 P2

Formal charge

-4

Molecular weight

173.943 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]P([O-])(=O)OP([O-])([O-])=O
SMILES CACTVS 3.370 [O-][P]([O-])(=O)O[P]([O-])([O-])=O
SMILES OpenEye OEToolkits 1.7.2 [O-]P(=O)([O-])OP(=O)([O-])[O-]
Canonical SMILES CACTVS 3.370 [O-][P]([O-])(=O)O[P]([O-])([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.2 [O-]P(=O)([O-])OP(=O)([O-])[O-]

IUPAC InChI

InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4

IUPAC InChI key

XPPKVPWEQAFLFU-UHFFFAOYSA-J
DPO

wwPDB Information

Atom count

9 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2014-03-19

Status

Released

Obsoleted

Not Assigned