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- ChemComp-MJO: N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: MJO
NameName: N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide
Synonyms: ~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-3-phenyl-benzamide

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Chemical information

Composition
Formula: C19H21NO5 / Number of atoms: 46 / Formula weight: 343.374 / Formal charge: 0
Others

8aiy

Type: non-polymer / PDB classification: HETAIN / Three letter code: MJO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AIY
History
Create componentJul 27, 2022
Initial releaseNov 2, 2022
Modify descriptorSep 23, 2023
External linksUniChem / ChemSpider / ChEMBL / 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)c2cccc(c2)c3ccccc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)NC(=O)c2cccc(c2)c3ccccc3)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1O[C@H](NC(=O)c2cccc(c2)c3ccccc3)[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)c2cccc(c2)c3ccccc3)O)O)O

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InChI

InChI 1.06InChI=1S/C19H21NO5/c1-11-15(21)16(22)17(23)19(25-11)20-18(24)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,15-17,19,21-23H,1H3,(H,20,24)/t11-,15+,16+,17-,19-/m0/s1

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InChIKey

InChI 1.06KFRIUGARMXQWFO-QFFBLRJASA-N

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PDB entries

Showing all 1 items

PDB-8aiy:
STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide (4i)

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