SHT

O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE

Created:	2001-04-26
Last modified:	2011-06-04

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2 entries where SHT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	2
Bond Count	51
Aromatic Bond Count	0

2D diagram of SHT

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Chemical Component Summary
Name	O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE
Systematic Name (OpenEye OEToolkits)	(2S,3R)-3-phosphonooxy-2-[7-(2-sulfoethyldisulfanyl)hept-2-enoylamino]butanoic acid
Formula	C₁₃ H₂₄ N O₁₀ P S₃
Molecular Weight	481.499
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(O)CCSSCCCC\C=C\C(=O)NC(C(=O)O)C(OP(=O)(O)O)C
SMILES	CACTVS	3.341	C[CH](O[P](O)(O)=O)[CH](NC(=O)C=CCCCCSSCC[S](O)(=O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C(C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.341	C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)/C=C/CCCCSSCC[S](O)(=O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H]([C@@H](C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C13H24NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h4,6,10,12H,2-3,5,7-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/b6-4+/t10-,12+/m1/s1
InChIKey	InChI	1.03	CVQZOMWKHKTFCZ-UIALCFJWSA-N

Related Resource References

Resource Name	Reference
PubChem	6323503

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