Chemical Components in the PDB

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2DE : Summary

Code

2DE

One-letter code

X

Molecule name

(2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.0 [(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

Formula

C14 H26 O7 P2

Formal charge

0

Molecular weight

368.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(OC/C=C/CC\C=C(/C)CC\C=C(/C)C)O
SMILES CACTVS 3.370 CC(C)=CCCC(C)=CCCC=CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(=CCCC(=CCCC=CCOP(=O)(O)OP(=O)(O)O)C)C
Canonical SMILES CACTVS 3.370 CC(C)=CCC/C(C)=C/CC/C=C/CO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=CCC/C(=C/CC/C=C/CO[P@](=O)(O)OP(=O)(O)O)/C)C

IUPAC InChI

InChI=1S/C14H26O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h5,7,9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b7-5+,14-10+

IUPAC InChI key

AFSHNJXUHHFZPQ-XOBXVUKQSA-N
2DE

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned