Chemical Components in the PDB

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PSX : Summary

Code

PSX

One-letter code

X

Molecule name

[(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [(2S,3R,4S)-2,4-dihydroxy-3-methylhexyl]phosphonic acid
OpenEye OEToolkits 1.5.0 [(2S,3R,4S)-2,4-dihydroxy-3-methyl-hexyl]phosphonic acid

Formula

C7 H17 O5 P

Formal charge

0

Molecular weight

212.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)CC(O)C(C(O)CC)C
SMILES CACTVS 3.341 CC[CH](O)[CH](C)[CH](O)C[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(C(C)C(CP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 CC[C@H](O)[C@@H](C)[C@H](O)C[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@@H]([C@@H](C)[C@@H](CP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C7H17O5P/c1-3-6(8)5(2)7(9)4-13(10,11)12/h5-9H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6+,7-/m1/s1

IUPAC InChI key

SBJOFBHUNGKURT-DSYKOEDSSA-N
PSX

wwPDB Information

Atom count

30 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned