Chemical Components in the PDB

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PI : Summary

Code

PI

One-letter code

X

Molecule name

HYDROGENPHOSPHATE ION

Systematic names

ProgramVersionName
ACDLabs 10.04 hydrogen phosphate
OpenEye OEToolkits 1.5.0 hydrogen phosphate

Formula

H O4 P

Formal charge

-2

Molecular weight

95.979 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]P([O-])(=O)O
SMILES CACTVS 3.341 O[P]([O-])([O-])=O
SMILES OpenEye OEToolkits 1.5.0 OP(=O)([O-])[O-]
Canonical SMILES CACTVS 3.341 O[P]([O-])([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 OP(=O)([O-])[O-]

IUPAC InChI

InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2

IUPAC InChI key

NBIIXXVUZAFLBC-UHFFFAOYSA-L
PI

wwPDB Information

Atom count

6 (5 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

2024-09-27

Status

Released

Obsoleted

Not Assigned