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- ChemComp-SXO: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: SXO
NameName: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate

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Chemical information

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

2kgc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SXO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2KGC
History
Create componentApr 1, 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 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

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

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InChI

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

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InChIKey

InChI 1.03JIQRMRIKUIPMRV-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
OpenEye OEToolkits 1.5.0S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] octanethioate

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PDB entries

Showing all 3 items

PDB-2kgc:
NMR Solution Structures of octanoyl ACP (a non-natural intermediate) from the actinorhodin polyketide synthase in Streptomyces coelicolor

PDB-2kos:
NMR solution structures of octanoyl-ACP from Streptomyces coelicolor Fatty Acid Synthase

PDB-9d4a:
Atomic model of Ketoacyl Reductase domain and 4 helical bundle of S. cerevisiae Fatty Acid Synthase (FAS) in complex with octanoyl-CoA (in vitro binding)

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