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- ChemComp-SYO: [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: SYO
NameName: [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate

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Chemical information

Composition
Formula: C19H37N2O8PS / Number of atoms: 68 / Formula weight: 484.544 / Formal charge: 0
Others

2kop

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SYO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2KOP
History
Create componentOct 15, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(NCCSCCC(=O)CCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
CACTVS 3.352CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CCCCCC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.352CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C19H37N2O8PS/c1-4-5-6-7-15(22)9-12-31-13-11-20-16(23)8-10-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,23)(H,21,25)(H2,26,27,28)/t17-/m1/s1

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InChIKey

InChI 1.03HGGHGTHSCOIYBB-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxooctyl)sulfanyl]ethyl}-beta-alaninamide
OpenEye OEToolkits 1.6.1[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2kop:
NMR solution structures of 3-oxooctanyl-ACP from Streptomyces coelicolor Fatty Acid Synthase

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