Chemical Components in the PDB

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0K2 : Summary

Code

0K2

One-letter code

X

Molecule name

4-oxobutyl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 4-oxobutyl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6 4-oxidanylidenebutyl 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)(OCCCC=O)O
SMILES CACTVS 3.370 O[P](O)(=O)O[P](O)(=O)OCCCC=O
SMILES OpenEye OEToolkits 1.7.6 C(CC=O)COP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 O[P](O)(=O)O[P](O)(=O)OCCCC=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CC=O)COP(=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C4H10O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h3H,1-2,4H2,(H,9,10)(H2,6,7,8)

IUPAC InChI key

NNKWBPRTAQVCDC-UHFFFAOYSA-N
0K2

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