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- ChemComp-RBH: ~{N}-[(2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-4,5,6-tris(oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: RBH
NameName: ~{N}-[(2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]-2-oxidanyl-ethanamide

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Chemical information

Composition
Formula: C14H27N4O9 / Number of atoms: 54 / Formula weight: 395.386 / Formal charge: 1
Others

8bqa

GDA

Type: non-polymer / PDB classification: HETAIN / Three letter code: RBH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BQA / Parent comp.: GDA
History
Create componentNov 28, 2022
Initial releaseNov 29, 2023
Modify leaving atom flagJan 14, 2024
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 3.385OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1NC(=O)COCCOCCOCCN=[N+]=N
OpenEye OEToolkits 3.1.0.0C(COCCOCCOCC(=O)NC1C(OC(C(C1O)O)O)CO)N=[N+]=N

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC(=O)COCCOCCOCCN=[N+]=N
OpenEye OEToolkits 3.1.0.0C(COCCOCCOCC(=O)N[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO)N=[N+]=N

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InChI

InChI 1.06InChI=1S/C14H26N4O9/c15-18-16-1-2-24-3-4-25-5-6-26-8-10(20)17-11-9(7-19)27-14(23)13(22)12(11)21/h9,11-15,19,21-23H,1-8H2/p+1/t9-,11-,12+,13-,14-/m1/s1

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InChIKey

InChI 1.06RPRHCZBAXXPRCX-RGCYKPLRSA-O

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PDB entries

Showing all 2 items

PDB-8bqa:
CjCel5B endo-glucanase bound to CB665 covalent inhibitor

PDB-8oz1:
CjCel5D endo-xyloglucanase bounc to CB665 covalent inhibitor

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