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- ChemComp-4PS: 4'-diphospho pantetheine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4PS
NameName: 4'-diphospho pantetheine
Synonyms: N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide

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Chemical information

Composition
Formula: C11H24N2O10P2S / Number of atoms: 50 / Formula weight: 438.328 / Formal charge: 0
Others

3k9w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4PS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K9W
History
Create componentOct 26, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 11.02O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)O
CACTVS 3.352CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.7.0CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

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SMILES CANONICAL

CACTVS 3.352CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.7.0CC(C)(CO[P@](=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UQURMDBHCKDEJS-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 11.02N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
OpenEye OEToolkits 1.6.1[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-3k9w:
Crystal structure of phosphopantetheine adenylyltransferase from Burkholderia pseudomallei with hydrolyzed 3'-dephospho Coenzyme A

PDB-5mzx:
Crystal structure of the decarboxylase AibA/AibB in complex with 4'-diphospho pantetheine

PDB-6pau:
Structure of Human NMT2 with myristoyl-lysine peptide and CoA products

PDB-7rk3:
Crystal structure of human N-myristoyltransferase 1 fragment (residues 109-496) bound to diacylated human Arf6 octapeptide and Coenzyme A

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