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- ChemComp-CGB: CALYSTEGINE B2 -

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Basic information

EntryDatabase: PDB chemical components / ID: CGB
NameName: calystegine B2
Synonyms: (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL

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Chemical information

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

2cbv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CGB / Model coordinates PDB-ID: 2CBV
History
Create componentJan 9, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04OC12NC(CC1)C(O)C(O)C2O
CACTVS 3.341O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2
OpenEye OEToolkits 1.5.0C1CC2(C(C(C(C1N2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
OpenEye OEToolkits 1.5.0C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1

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InChIKey

InChI 1.03FXFBVZOJVHCEDO-IBISWUOJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
OpenEye OEToolkits 1.5.0(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

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PDB entries

Showing all 2 items

PDB-2cbv:
Beta-glucosidase from Thermotoga maritima in complex with calystegine B2

PDB-4iie:
Crystal structure of beta-glucosidase 1 from Aspergillus aculeatus in complex with calystegine B(2)

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