Chemical Components in the PDB

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P25 : Summary

Code

P25

One-letter code

X

Molecule name

PENTYL TRIHYDROGEN DIPHOSPHATE

Systematic names

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

Formula

C5 H14 O7 P2

Formal charge

0

Molecular weight

248.108 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H14O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h2-5H2,1H3,(H,9,10)(H2,6,7,8)

IUPAC InChI key

VFFCVKZHJFIUBM-UHFFFAOYSA-N
P25

wwPDB Information

Atom count

28 (14 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