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- ChemComp-JJW: (2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJW
NameName: (2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol

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Chemical information

Composition
Formula: C17H24N4O4 / Number of atoms: 49 / Formula weight: 348.397 / Formal charge: 0
Others

6qwi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JJW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QWI
History
Create componentMar 6, 2019
Initial releaseJul 3, 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 3.385CCOCCOc1ccc(cc1)c2cn(C[CH]3NC[CH](O)[CH]3O)nn2
OpenEye OEToolkits 2.0.7CCOCCOc1ccc(cc1)c2cn(nn2)CC3C(C(CN3)O)O

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SMILES CANONICAL

CACTVS 3.385CCOCCOc1ccc(cc1)c2cn(C[C@@H]3NC[C@@H](O)[C@H]3O)nn2
OpenEye OEToolkits 2.0.7CCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O

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InChI

InChI 1.03InChI=1S/C17H24N4O4/c1-2-24-7-8-25-13-5-3-12(4-6-13)14-10-21(20-19-14)11-15-17(23)16(22)9-18-15/h3-6,10,15-18,22-23H,2,7-9,11H2,1H3/t15-,16+,17-/m0/s1

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InChIKey

InChI 1.03NXQXJVDZMOHAEW-BBWFWOEESA-N

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PDB entries

Showing all 1 items

PDB-6qwi:
Structure of beta-glucosidase A from Paenibacillus polymyxa complexed with multivalent inhibitors.

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