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- ChemComp-94B: (1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 94B
NameName: (1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol

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Chemical information

Composition
Formula: C7H13NO4 / Number of atoms: 25 / Formula weight: 175.182 / Formal charge: 0
Others

5npd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 94B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NPD
History
Create componentApr 17, 2017
Initial releaseAug 9, 2017
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]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12
OpenEye OEToolkits 2.0.6C(C1C2C(N2)C(C(C1O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2N[C@@H]12
OpenEye OEToolkits 2.0.6C([C@H]1[C@H]2[C@H](N2)[C@@H]([C@H]([C@@H]1O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3-,4-,5+,6-,7-/m0/s1

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InChIKey

InChI 1.03GPIFFOGPRPKRHS-GESKJZQWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol

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PDB entries

Showing all 1 items

PDB-5npd:
Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with alpha Cyclophellitol Aziridine probe CF021

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