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- ChemComp-5UG: [(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5UG
NameName: [(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C11H24N2O10P2S / Number of atoms: 50 / Formula weight: 438.328 / Formal charge: 0
Others

5f38

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5UG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F38
History
Create componentDec 3, 2015
Initial releaseJul 13, 2016
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

CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 2.0.4CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 2.0.4CC(C)(COP(=O)(O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O

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InChI

InChI 1.03InChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m1/s1

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InChIKey

InChI 1.03UQURMDBHCKDEJS-SECBINFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5f38:
X-ray crystal structure of a thiolase from Escherichia coli at 1.8 A resolution

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