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- ChemComp-7NU: phenyl 6,7-anhydro-D-glycero-beta-D-galacto-heptopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: 7NU
NameName: phenyl 6,7-anhydro-D-glycero-beta-D-galacto-heptopyranoside
Synonyms: Phenyl 6,7-dideoxy-6,7-epoxy-beta-D-galacto-heptopyranoside(6D); phenyl

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Chemical information

Composition
Formula: C13H16O6 / Number of atoms: 35 / Formula weight: 268.263 / Formal charge: 0
Others

5mih

BGC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 7NU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MIH / Parent comp.: BGC
History
Create componentNov 28, 2016
Initial releaseOct 11, 2017
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 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 / 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 3.385O[CH]1[CH](O)[CH](O[CH]([CH]2CO2)[CH]1O)Oc3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)OC2C(C(C(C(O2)C3CO3)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@H]([C@H]2CO2)[C@@H]1O)Oc3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)[C@H]3CO3)O)O)O

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InChI

InChI 1.03InChI=1S/C13H16O6/c14-9-10(15)12(8-6-17-8)19-13(11(9)16)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10-,11-,12-,13-/m1/s1

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InChIKey

InChI 1.03BGULDTQQEDQGRU-LREJFELKSA-N

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PDB entries

Showing all 1 items

PDB-5mih:
Crystal structure of the lectin LecA from Pseudomonas aeruginosa in complex with a phenyl-epoxy-galactopyranoside

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