XP9

O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine

Created:	2010-03-12
Last modified:	2011-06-04

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1 entries where XP9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	0

2D diagram of XP9

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Chemical Component Summary
Name	O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine
Systematic Name (OpenEye OEToolkits)	(2S,3R)-3-phosphonooxy-2-(9-sulfanylnonanoylamino)butanoic acid
Formula	C₁₃ H₂₆ N O₇ P S
Molecular Weight	371.387
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)CCCCCCCCS)C(OP(=O)(O)O)C
SMILES	CACTVS	3.370	C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCCS)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CC(C(C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O
Canonical SMILES	CACTVS	3.370	C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCCS)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C13H26NO7PS/c1-10(21-22(18,19)20)12(13(16)17)14-11(15)8-6-4-2-3-5-7-9-23/h10,12,23H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/t10-,12+/m1/s1
InChIKey	InChI	1.03	WUTPSGIFCCYDED-PWSUYJOCSA-N

Related Resource References

Resource Name	Reference
PubChem	46870020

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