PNS

4'-PHOSPHOPANTETHEINE

Created:	1999-07-08
Last modified:	2024-09-27

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27 entries where PNS is found as a standalone ligand84 entries where PNS is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	0

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Chemical Component Summary
Name	4'-PHOSPHOPANTETHEINE
Systematic Name (OpenEye OEToolkits)	[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate
Formula	C₁₁ H₂₃ N₂ O₇ P S
Molecular Weight	358.348
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
SMILES	CACTVS	3.341	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Canonical SMILES	CACTVS	3.341	CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
InChI	InChI	1.03	InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKey	InChI	1.03	JDMUPRLRUUMCTL-VIFPVBQESA-N

Drug Info: DrugBank

DrugBank ID	DB03912
Name	D-pantetheine 4'-phosphate
Groups	experimental
Synonyms	Pantetheine-4'-phosphate Phosphopantetheine (2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide D-pantetheine 4'-phosphate 4'-Phosphopantetheine
Categories	Sulfhydryl Compounds Sulfur Compounds
CAS number	2226-71-3

Drug Targets

Name	Target Sequence	Pharmacological Action
Phosphopantetheine adenylyltransferase	MHVVYPGSFDPLTNGHLDVIQRASRLFEKVTVAVLENPSKRGQYLFSAEE...	unknown
Phosphopantetheine adenylyltransferase	MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEE...	unknown
Phosphopantetheine adenylyltransferase	MKAVYPGSFDPITLGHVDIIKRALSIFDELVVLVTENPRKKCMFTLEERK...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682