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- ChemComp-G6N: [(2~{S},3~{S},4~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetami... -

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Basic information

EntryDatabase: PDB chemical components / ID: G6N
NameName: [(2~{S},3~{S},4~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,3-bis(oxidanyl)-5-[oxidanyl-[(2~{R})-2-oxidanylpropoxy]phosphoryl]oxy- ...Name: [(2~{S},3~{S},4~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,3-bis(oxidanyl)-5-[oxidanyl-[(2~{R})-2-oxidanylpropoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate

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Chemical information

Composition
Formula: C23H47NO24P2 / Number of atoms: 97 / Formula weight: 783.559 / Formal charge: 0
Others

7qxc

Type: non-polymer / PDB classification: HETAIN / Three letter code: G6N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QXC
History
Create componentJan 27, 2022
Modify descriptorAug 22, 2022
Initial releaseAug 31, 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 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CO[P](O)(=O)OC[CH](O)C(O)C(O)CO)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(C(OC1OC(COP(=O)(O)OCC(C(C(CO)O)O)O)C(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)O)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO[P](O)(=O)OC[C@H](O)C(O)C(O)CO)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H](COP(=O)(O)OC[C@@H]([C@H]([C@H](CO)O)O)O)[C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)CO)O)O

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InChI

InChI 1.06InChI=1S/C23H47NO24P2/c1-9(28)24-17-22(38)21(37)15(4-27)47-23(17)48-16(8-46-50(41,42)44-6-13(32)19(35)11(30)3-26)20(36)14(33)7-45-49(39,40)43-5-12(31)18(34)10(29)2-25/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10-,11?,12+,13-,14-,15+,16+,17+,18-,19?,20-,21+,22+,23+/m0/s1

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InChIKey

InChI 1.06CTFVIOIQZHDZBZ-PFSLZBRHSA-N

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PDB entries

Showing all 1 items

PDB-7qxc:
Recognition of Staphylococcus aureus wall teichoic acid analogue SA533 (compound 1) by Fab4461

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