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- ChemComp-GHD: (2~{R},4~{S},5~{S},6~{S})-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})... -

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Basic information

EntryDatabase: PDB chemical components / ID: GHD
NameName: (2~{R},4~{S},5~{S},6~{S})-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{R},5~{R})-1,2,4,5- ...Name: (2~{R},4~{S},5~{S},6~{S})-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{R},5~{R})-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-2-yl]methoxy]oxane-2-carboxylic acid

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Chemical information

Composition
Formula: C23H39NO19 / Number of atoms: 82 / Formula weight: 633.551 / Formal charge: 0
Others

7qxo

Type: non-polymer / PDB classification: HETAIN / Three letter code: GHD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QXO
History
Create componentFeb 2, 2022
Modify descriptorAug 22, 2022
Initial releaseDec 7, 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)C[C](OC[CH]2O[CH](O[CH]([CH](O)CO)[CH](O)[CH](O)C=O)[CH](O)[CH](O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@H]1[C@H](C[C@@](O[C@@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C23H39NO19/c1-7(28)24-13-8(29)2-23(22(38)39,43-20(13)15(34)10(31)4-26)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-27)14(33)9(30)3-25/h3,8-21,26-27,29-37H,2,4-6H2,1H3,(H,24,28)(H,38,39)/t8-,9-,10+,11+,12+,13-,14+,15+,16-,17-,18+,19-,20-,21-,23+/m0/s1

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InChIKey

InChI 1.06VMWYCXKMRSTDSP-DKHYMJAUSA-N

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PDB entries

Showing all 1 items

PDB-7qxo:
The structure of T. forsythia NanH

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