4PS

4'-diphospho pantetheine

Created:	2009-10-26
Last modified:	2021-03-13

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4 entries where 4PS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	0

2D diagram of 4PS

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Chemical Component Summary
Name	4'-diphospho pantetheine
Synonyms	N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
Systematic Name (OpenEye OEToolkits)	[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
Formula	C₁₁ H₂₄ N₂ O₁₀ P₂ S
Molecular Weight	438.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)O
SMILES	CACTVS	3.352	CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Canonical SMILES	CACTVS	3.352	CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)(CO[P@](=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
InChI	InChI	1.03	InChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m0/s1
InChIKey	InChI	1.03	UQURMDBHCKDEJS-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
PubChem	449233

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