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- ChemComp-JQ6: [(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: JQ6
NameName: [(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy- ...Name: [(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate

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Chemical information

Composition
Formula: C39H73N2O15P / Number of atoms: 130 / Formula weight: 840.975 / Formal charge: 0
Others

7zgy

Type: non-polymer / PDB classification: HETAIN / Three letter code: JQ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZGY
History
Create componentMay 6, 2022
Initial releaseJul 13, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH](O[P](O)(=O)OC[CH](COC(C)=O)OC(C)=O)C(=O)NCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OCC(C(=O)NCCCCC)OP(=O)(O)OCC(COC(=O)C)OC(=O)C)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OC[C@H](O[P](O)(=O)OC[C@H](COC(C)=O)OC(C)=O)C(=O)NCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1OC[C@@H](C(=O)NCCCCC)OP(=O)(O)OC[C@H](COC(=O)C)OC(=O)C)CO)O)O

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InChI

InChI 1.06InChI=1S/C39H73N2O15P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34(45)41-35-37(47)36(46)32(25-42)55-39(35)52-28-33(38(48)40-24-22-8-6-2)56-57(49,50)53-27-31(54-30(4)44)26-51-29(3)43/h31-33,35-37,39,42,46-47H,5-28H2,1-4H3,(H,40,48)(H,41,45)(H,49,50)/t31-,32-,33-,35-,36+,37-,39+/m0/s1

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InChIKey

InChI 1.06ZPGLDLNPYVCZJR-XTLGHBECSA-N

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PDB entries

Showing all 3 items

PDB-7zgy:
S-layer Deinoxanthin Binding Complex, C3 symmetry

PDB-8acq:
S-layer Deinoxanthin-Binding Complex (SDBC), subunit DR_2577 assembled with its SOD DR_0644

PDB-8agd:
Full SDBC and SOD assembly

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