Chemical Components in the PDB

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PPV : Summary

Code

PPV

One-letter code

X

Molecule name

PYROPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 diphosphoric acid
OpenEye OEToolkits 1.5.0 phosphono dihydrogen phosphate

Formula

H4 O7 P2

Formal charge

0

Molecular weight

177.975 Da

SMILES

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

IUPAC InChI key

XPPKVPWEQAFLFU-UHFFFAOYSA-N
PPV

wwPDB Information

Atom count

13 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned