SE6

[(2E)-3-(hydroxymethyl)hexa-2,5-dienyl] phosphono hydrogen phosphate

Created:	2023-04-11
Last modified:	2023-09-13

Find Related PDB Entry
1 entries where SE6 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	0

2D diagram of SE6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(2E)-3-(hydroxymethyl)hexa-2,5-dienyl] phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(2~{E})-3-(hydroxymethyl)hexa-2,5-dienyl] phosphono hydrogen phosphate
Formula	C₇ H₁₄ O₈ P₂
Molecular Weight	288.129
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OCC(CC=C)=CCO[P](O)(=O)O[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	C=CCC(=CCOP(=O)(O)OP(=O)(O)O)CO
Canonical SMILES	CACTVS	3.385	OC\C(CC=C)=C\CO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
InChI	InChI	1.06	InChI=1S/C7H14O8P2/c1-2-3-7(6-8)4-5-14-17(12,13)15-16(9,10)11/h2,4,8H,1,3,5-6H2,(H,12,13)(H2,9,10,11)/b7-4+
InChIKey	InChI	1.06	RHMQIVMXZYACOO-QPJJXVBHSA-N

Related Resource References

Resource Name	Reference
PubChem	168477826

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.