Chemical Components in the PDB

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IPE : Summary

Code

IPE

One-letter code

X

Molecule name

3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE

Synonyms

ISOPENTENYL PYROPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-methylbut-3-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0 3-methylbut-3-enyl phosphono hydrogen phosphate

Formula

C5 H12 O7 P2

Formal charge

0

Molecular weight

246.092 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)

IUPAC InChI key

NUHSROFQTUXZQQ-UHFFFAOYSA-N
IPE

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned