Chemical Components in the PDB

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0CG : Summary

Code

0CG

One-letter code

X

Molecule name

prop-2-yn-1-yl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 prop-2-yn-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6 phosphono prop-2-ynyl hydrogen phosphate

Formula

C3 H6 O7 P2

Formal charge

0

Molecular weight

216.023 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(OCC#C)O
SMILES CACTVS 3.370 O[P](O)(=O)O[P](O)(=O)OCC#C
SMILES OpenEye OEToolkits 1.7.6 C#CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 O[P](O)(=O)O[P](O)(=O)OCC#C
Canonical SMILES OpenEye OEToolkits 1.7.6 C#CCOP(=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C3H6O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h1H,3H2,(H,7,8)(H2,4,5,6)

IUPAC InChI key

CEUAGVILADDFJF-UHFFFAOYSA-N
0CG

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-08

Last modified at

2012-08-31

Status

Released

Obsoleted

Not Assigned