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- ChemComp-OM0: (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol -

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Basic information

EntryDatabase: PDB chemical components / ID: OM0
NameName: (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
Synonyms: C5a-bromo-valienide

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Chemical information

Composition
Formula: C7H11BrO5 / Number of atoms: 24 / Formula weight: 255.063 / Formal charge: 0
Others

7uz1

Type: non-polymer / PDB classification: HETAIN / Three letter code: OM0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UZ1
History
Create componentMay 12, 2022
Modify synonymsMay 16, 2022
Initial releaseApr 5, 2023
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

ACDLabs 12.01OC1C(CO)=C(Br)C(O)C(O)C1O
CACTVS 3.385OCC1=C(Br)[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C(C1=C(C(C(C(C1O)O)O)O)Br)O

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SMILES CANONICAL

CACTVS 3.385OCC1=C(Br)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7C(C1=C([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)Br)O

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InChI

InChI 1.03InChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1

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InChIKey

InChI 1.03FJUNXCSYOUCSRK-BWBBJGPYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
OpenEye OEToolkits 2.0.7(1~{R},2~{S},3~{R},4~{R})-5-bromanyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

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PDB entries

Showing all 1 items

PDB-7uz1:
Structure of beta-glycosidase from Sulfolobus solfataricus in complex with C5a-bromo-valienide.

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