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- ChemComp-SXA: THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BU... -

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Basic information

EntryDatabase: PDB chemical components / ID: SXA
NameName: thioacetic acid S-{2-[3-(2-hydroxy-3,3-dimethyl-4-phosphonooxy-butyrylamino)-propionylamino]-ethyl} ester

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Chemical information

Composition
Formula: C13H25N2O8PS / Number of atoms: 50 / Formula weight: 400.385 / Formal charge: 0
Others

2kg6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SXA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2KG6
History
Create componentMar 17, 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)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m1/s1

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InChIKey

InChI 1.03AJFWMDFTVVFMHY-LLVKDONJSA-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] ethanethioate
OpenEye OEToolkits 1.5.0S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate

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PDB entries

Showing all 3 items

PDB-2kg6:
Solution Structure of the acetyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor

PDB-6x3c:
Crystal structure of streptogramin A acetyltransferase VatA from Staphylococcus aureus in complex with streptogramin analog F1037 (47)

PDB-6x3j:
Crystal structure of streptogramin A acetyltransferase VatA from Staphylococcus aureus in complex with streptogramin analog F0224 (46)

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