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

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Basic information

EntryDatabase: PDB chemical components / ID: SDO
NameName: N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide

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Chemical information

Composition
Formula: C19H35N2O8PS / Number of atoms: 66 / Formula weight: 482.529 / Formal charge: 0
Others

2mvu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SDO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2MVU
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(NCCSCCC(=O)CCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(O)O
CACTVS 3.385CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COP(O)O
OpenEye OEToolkits 1.7.6CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(O)O
OpenEye OEToolkits 1.7.6CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(O)O)O

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InChI

InChI 1.03InChI=1S/C19H35N2O8PS/c1-14(22)5-4-6-15(23)8-11-31-12-10-20-16(24)7-9-21-18(26)17(25)19(2,3)13-29-30(27)28/h17,25,27-28H,4-13H2,1-3H3,(H,20,24)(H,21,26)/t17-/m1/s1

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InChIKey

InChI 1.03TUVOCCHXVSLSRA-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide
OpenEye OEToolkits 1.7.6[(3S)-4-[[3-[2-[3,7-bis(oxidanylidene)octylsulfanyl]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphite

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PDB entries

Showing all 1 items

PDB-2mvu:
Solution Structure of the 3,7-dioxo-octyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor

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