Chemical Components in the PDB

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0JX : Summary

Code

0JX

One-letter code

X

Molecule name

(3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6 [(E)-4-oxidanylbut-3-enyl] phosphono hydrogen phosphate

Formula

C4 H10 O8 P2

Formal charge

0

Molecular weight

248.065 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(OCC\C=C\O)O
SMILES CACTVS 3.370 OC=CCCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(COP(=O)(O)OP(=O)(O)O)C=CO
Canonical SMILES CACTVS 3.370 O\C=C\CCO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(COP(=O)(O)OP(=O)(O)O)/C=C/O

IUPAC InChI

InChI=1S/C4H10O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h1,3,5H,2,4H2,(H,9,10)(H2,6,7,8)/b3-1+

IUPAC InChI key

YCGPFMCUJHDYHD-HNQUOIGGSA-N
0JX

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-27

Last modified at

2012-08-31

Status

Released

Obsoleted

Not Assigned