ChemComp-56N: phenyl beta-D-galactopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: 56N
• Name: Name: phenyl beta-D-galactopyranoside; Synonyms: phenyl beta-D-galactoside; phenyl D-galactoside; phenyl galactoside

Chemical information

Composition

Formula: C₁₂H₁₆O₆ / Number of atoms: 34 / Formula weight: 256.252 / Formal charge: 0

Others

5d21

GAL

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 56N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D21 / Parent comp.: GAL

History

Other modification	Aug 5, 2015
Initial release	Nov 25, 2015
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: OC1C(OC(C(O)C1O)CO)Oc2ccccc2
• CACTVS 3.385: OC[CH]1O[CH](Oc2ccccc2)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.9.2: c1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
• OpenEye OEToolkits 1.9.2: c1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12-/m1/s1

InChIKey

• InChI 1.03: NEZJDVYDSZTRFS-YBXAARCKSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: phenyl beta-D-galactopyranoside
• OpenEye OEToolkits 1.9.2: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol

PDB entries

Showing all 1 items

PDB-5d21:
Multivalency Effects in Glycopeptide Dendrimer Inhibitors of Pseudomonas aeruginosa Biofilms Targeting Lectin LecA