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- ChemComp-VJT: (2-(4-(beta-L-fucopyranosylethynyl)phenyl)-2-methylpropan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: VJT
NameName: (2-(4-(beta-L-fucopyranosylethynyl)phenyl)-2-methylpropan-1-amine
Synonyms: (2~{R},3~{S},4~{R},5~{S},6~{S})-2-[2-[4-(1-azanyl-2-methyl-propan-2-yl)phenyl]ethynyl]-6-methyl-oxane-3,4,5-triol

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Chemical information

Composition
Formula: C18H25NO4 / Number of atoms: 48 / Formula weight: 319.395 / Formal charge: 0
Others

7olu

Type: non-polymer / PDB classification: HETAIN / Three letter code: VJT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OLU
History
Create componentMay 20, 2021
Initial releaseJun 1, 2022
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 3.385C[CH]1O[CH](C#Cc2ccc(cc2)C(C)(C)CN)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)C#Cc2ccc(cc2)C(C)(C)CN)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1O[C@H](C#Cc2ccc(cc2)C(C)(C)CN)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C#Cc2ccc(cc2)C(C)(C)CN)O)O)O

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InChI

InChI 1.03InChI=1S/C18H25NO4/c1-11-15(20)17(22)16(21)14(23-11)9-6-12-4-7-13(8-5-12)18(2,3)10-19/h4-5,7-8,11,14-17,20-22H,10,19H2,1-3H3/t11-,14+,15+,16+,17+/m0/s1

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InChIKey

InChI 1.03OLKQUCDVBRXNDQ-WVRYCFJFSA-N

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PDB entries

Showing all 1 items

PDB-7olu:
Structure of the N-terminal domain of BC2L-C lectin (1-131) in complex with a synthetic beta-C-fucoside ligand

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