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- ChemComp-SXD: N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: SXD
NameName: N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

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Chemical information

Composition
Formula: C17H31N2O9PS / Number of atoms: 61 / Formula weight: 470.475 / Formal charge: 0
Others

2kge

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SXD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2KGE
History
Create componentApr 2, 2009
Modify descriptorJun 4, 2011
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 10.04O=C(NCCSCCC(=O)CC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
CACTVS 3.341CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C17H31N2O9PS/c1-12(20)10-13(21)5-8-30-9-7-18-14(22)4-6-19-16(24)15(23)17(2,3)11-28-29(25,26)27/h15,23H,4-11H2,1-3H3,(H,18,22)(H,19,24)(H2,25,26,27)/t15-/m1/s1

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InChIKey

InChI 1.03SGRFVRXXQNAKSR-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OpenEye OEToolkits 1.5.0[(3S)-4-[[3-[2-(3,5-dioxohexylsulfanyl)ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2kge:
NMR Solution Structures of 3,5-dioxohexyl ACP (a triketide mimic) from the actinorhodin polyketide synthase in Streptomyces coelicolor

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