Chemical Components in the PDB

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IPI : Summary

Code

IPI

One-letter code

X

Molecule name

3-methylbutylphosphonic acid

Synonyms

isoamylphosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3-methylbutylphosphonic acid

Formula

C5 H13 O3 P

Formal charge

0

Molecular weight

152.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)CC[P](O)(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(C)CCP(=O)(O)O
Canonical SMILES CACTVS 3.352 CC(C)CC[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)CCP(=O)(O)O

IUPAC InChI

InChI=1S/C5H13O3P/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)

IUPAC InChI key

OHMSWSFFCKZMGL-UHFFFAOYSA-N
IPI

wwPDB Information

Atom count

22 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned