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- ChemComp-VJW: 5-(3-aminophenyl)furan-2-carboxamido-(beta-L-fucopyranose) -

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Basic information

EntryDatabase: PDB chemical components / ID: VJW
NameName: 5-(3-aminophenyl)furan-2-carboxamido-(beta-L-fucopyranose)
Synonyms: 5-(3-aminophenyl)-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide

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Chemical information

Composition
Formula: C17H20N2O6 / Number of atoms: 45 / Formula weight: 348.351 / Formal charge: 0
Others

7olw

Type: non-polymer / PDB classification: HETAIN / Three letter code: VJW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OLW
History
Create componentMay 20, 2021
Initial releaseJun 1, 2022
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

CACTVS 3.385C[CH]1O[CH](NC(=O)c2oc(cc2)c3cccc(N)c3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)NC(=O)c2ccc(o2)c3cccc(c3)N)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1O[C@H](NC(=O)c2oc(cc2)c3cccc(N)c3)[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)NC(=O)c2ccc(o2)c3cccc(c3)N)O)O)O

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InChI

InChI 1.03InChI=1S/C17H20N2O6/c1-8-13(20)14(21)15(22)17(24-8)19-16(23)12-6-5-11(25-12)9-3-2-4-10(18)7-9/h2-8,13-15,17,20-22H,18H2,1H3,(H,19,23)/t8-,13+,14+,15-,17-/m0/s1

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InChIKey

InChI 1.03QWRWVIPPQRQFMW-VUBKLASDSA-N

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PDB entries

Showing all 1 items

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

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