A4S

(2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate

Created:	2014-11-04
Last modified:	2020-06-05

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1 entries where A4S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	6

2D diagram of A4S

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Chemical Component Summary
Name	(2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate
Synonyms	anilinogeranyl diphosphate
Systematic Name (OpenEye OEToolkits)	[(2E)-3,7-dimethyl-8-phenylazanyl-octa-2,6-dienyl] phosphono hydrogen phosphate
Formula	C₁₆ H₂₅ N O₇ P₂
Molecular Weight	405.32
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(/CNc1ccccc1)C
SMILES	CACTVS	3.385	CC(CCC=C(C)CNc1ccccc1)=CCO[P](O)(=O)O[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc1ccccc1
Canonical SMILES	CACTVS	3.385	CC(\CC\C=C(C)\CNc1ccccc1)=C/CO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C/C(=C\COP(=O)(O)OP(=O)(O)O)/CCC=C(C)CNc1ccccc1
InChI	InChI	1.03	InChI=1S/C16H25NO7P2/c1-14(11-12-23-26(21,22)24-25(18,19)20)7-6-8-15(2)13-17-16-9-4-3-5-10-16/h3-5,8-11,17H,6-7,12-13H2,1-2H3,(H,21,22)(H2,18,19,20)/b14-11+,15-8+
InChIKey	InChI	1.03	HODAIPJPJAZJEY-GGQZXFEVSA-N

Related Resource References

Resource Name	Reference
PubChem	5473017
ChEMBL	CHEMBL2009270

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