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- ChemComp-SXR: N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbut... -

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Basic information

EntryDatabase: PDB chemical components / ID: SXR
NameName: N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide

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Chemical information

Composition
Formula: C22H35N2O7PS / Number of atoms: 68 / Formula weight: 502.561 / Formal charge: 0
Others

2mvv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SXR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2MVV
History
Create componentOct 16, 2014
Initial releaseOct 21, 2015
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 12.01O=C(NCCC(=O)NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O
CACTVS 3.385CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(COP(O)O)[C@H](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)(COP(O)O)[C@@H](C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O

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InChI

InChI 1.03InChI=1S/C22H35N2O7PS/c1-22(2,16-31-32(29)30)20(27)21(28)24-12-10-19(26)23-13-15-33-14-11-18(25)9-8-17-6-4-3-5-7-17/h3-7,20,27,29-30H,8-16H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1

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InChIKey

InChI 1.03FUUCQARVEOTYOO-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide
OpenEye OEToolkits 1.7.6[(3S)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(3-oxidanylidene-5-phenyl-pentyl)sulfanylethylamino]propyl]amino]butyl] dihydrogen phosphite

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PDB entries

Showing all 1 items

PDB-2mvv:
Solution Structure of the 5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor

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