XP8

O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine

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

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1 entries where XP8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	2
Bond Count	45
Aromatic Bond Count	0

2D diagram of XP8

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Chemical Component Summary
Name	O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine
Systematic Name (OpenEye OEToolkits)	(2S,3R)-3-phosphonooxy-2-(8-sulfanyloctanoylamino)butanoic acid
Formula	C₁₂ H₂₄ N O₇ P S
Molecular Weight	357.36
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)CCCCCCCS)C(OP(=O)(O)O)C
SMILES	CACTVS	3.370	C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCS)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CC(C(C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O
Canonical SMILES	CACTVS	3.370	C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCS)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C12H24NO7PS/c1-9(20-21(17,18)19)11(12(15)16)13-10(14)7-5-3-2-4-6-8-22/h9,11,22H,2-8H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t9-,11+/m1/s1
InChIKey	InChI	1.03	WKMFNKCCBNAWBN-KOLCDFICSA-N

Related Resource References

Resource Name	Reference
PubChem	46870019

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