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- ChemComp-E9K: (1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: E9K
NameName: (1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol

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Chemical information

Composition
Formula: C7H13NO3 / Number of atoms: 24 / Formula weight: 159.183 / Formal charge: 0
Others

6fwj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E9K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FWJ
History
Create componentMar 6, 2018
Initial releaseSep 18, 2019
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 3.385OC[CH]1C[CH]2N[CH]2[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1C(C(C(C2C1N2)O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1C[C@H]2N[C@H]2[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C1[C@@H]([C@H]([C@@H]([C@H]2[C@@H]1N2)O)O)CO

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InChI

InChI 1.03InChI=1S/C7H13NO3/c9-2-3-1-4-5(8-4)7(11)6(3)10/h3-11H,1-2H2/t3-,4-,5-,6-,7-/m1/s1

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InChIKey

InChI 1.03JACJTGDBUDQHPY-NYMZXIIRSA-N

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PDB entries

Showing all 2 items

PDB-6fwi:
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-mannosamine)

PDB-6fwj:
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-mannosamine) and alpha-1,2-mannobiose

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