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- ChemComp-PN5: (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: PN5
NameName: (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate

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Chemical information

Composition
Formula: C16H30N2O5S / Number of atoms: 54 / Formula weight: 362.485 / Formal charge: 0
Others

2vu2

Type: non-polymer / Three letter code: PN5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VU2
History
Create componentMay 19, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COC(=O)C(C)(C)C
CACTVS 3.341CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)OCC(C)(C)C(C(=O)NCCC(=O)NCCS)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O

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InChI

InChI 1.03InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1

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InChIKey

InChI 1.03KVQSHCZSRKQWCB-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate
OpenEye OEToolkits 1.5.0[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,2-dimethylpropanoate

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PDB entries

Showing all 1 items

PDB-2vu2:
Biosynthetic thiolase from Z. ramigera. Complex with S-pantetheine-11- pivalate.

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