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- ChemComp-9R2: [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9R2
NameName: [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate

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Chemical information

Composition
Formula: C22H42O7 / Number of atoms: 71 / Formula weight: 418.565 / Formal charge: 0
Others

5oce

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9R2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OCE
History
Create componentJun 30, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / PubChem / 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 3.385CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O

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InChI

InChI 1.03InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)28-16-17-19(24)20(25)21(26)22(27)29-17/h17,19-22,24-27H,2-16H2,1H3/t17-,19-,20+,21+,22+/m1/s1

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InChIKey

InChI 1.03JTWNPFJEQQORKD-ICGSVKGVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate

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PDB entries

Showing all 1 items

PDB-5oce:
THE MOLECULAR MECHANISM OF SUBSTRATE RECOGNITION AND CATALYSIS OF THE MEMBRANE ACYLTRANSFERASE PatA -- Complex of PatA with palmitate, mannose, and palmitoyl-6-mannose

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