Chemical Components in the PDB

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H9A : Summary

Code

H9A

One-letter code

X

Molecule name

propan-2-yl hydrogen (R)-ethylphosphonate

Systematic names

ProgramVersionName
ACDLabs 12.01 propan-2-yl hydrogen (R)-ethylphosphonate
OpenEye OEToolkits 2.0.6 ethyl(propan-2-yloxy)phosphinic acid

Formula

C5 H13 O3 P

Formal charge

0

Molecular weight

152.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(OC(C)C)(O)(=O)CC
SMILES CACTVS 3.385 CC[P](O)(=O)OC(C)C
SMILES OpenEye OEToolkits 2.0.6 CCP(=O)(O)OC(C)C
Canonical SMILES CACTVS 3.385 CC[P](O)(=O)OC(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCP(=O)(O)OC(C)C

IUPAC InChI

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

IUPAC InChI key

QSYAHOJZVYVHEY-UHFFFAOYSA-N
H9A

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

2018-06-18

Last modified at

2018-09-28

Status

Released

Obsoleted

Not Assigned