3AG

2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE

Created:	2002-11-06
Last modified:	2020-06-05

Find Related PDB Entry
2 entries where 3AG 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	-3
Atom Count	37
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	0

2D diagram of 3AG

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE
Synonyms	3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[2-(methyl-(4-methylpent-3-enyl)amino)ethoxy-oxido-phosphoryl] phosphate
Formula	C₉ H₁₈ N O₇ P₂
Molecular Weight	314.189
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.341	CN(CCO[P]([O-])(=O)O[P]([O-])([O-])=O)CCC=C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(=CCCN(C)CCOP(=O)([O-])OP(=O)([O-])[O-])C
Canonical SMILES	CACTVS	3.341	CN(CCO[P]([O-])(=O)O[P]([O-])([O-])=O)CCC=C(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=CCC[N@](C)CCO[P@](=O)([O-])OP(=O)([O-])[O-])C
InChI	InChI	1.03	InChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3
InChIKey	InChI	1.03	UWHNDWYDKGVRGE-UHFFFAOYSA-K

Drug Info: DrugBank

DrugBank ID	DB02369
Name	3-Aza-2,3-Dihydrogeranyl Diphosphate
Groups	experimental
Synonyms	3-Aza-2,3-Dihydrogeranyl Diphosphate
Categories	Phosphate salts

Related Resource References

Resource Name	Reference
PubChem	4469807

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.