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- ChemComp-SZZ: Sinigrin -

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Basic information

EntryDatabase: PDB chemical components / ID: SZZ
NameName: Sinigrin

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Chemical information

Composition
Formula: C10H17NO9S2 / Number of atoms: 39 / Formula weight: 359.373 / Formal charge: 0
Others

5mex

Type: D-saccharide / PDB classification: ATOMS / Three letter code: SZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MEX
History
Create componentNov 16, 2016
Initial releaseJul 5, 2017
Other modificationJul 3, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / HMDB / 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

CACTVS 3.385OC[CH]1O[CH](SC(CC=C)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](SC(/CC=C)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1

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InChIKey

InChI 1.03PHZOWSSBXJXFOR-PTGZALFTSA-N

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PDB entries

Showing all 1 items

PDB-5mex:
Sulphotransferase-18 from Arabidopsis thaliana in complex with 3'-phosphoadenosine 5'-phosphate (PAP)and sinigrin

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