ChemComp-DEG: butyl alpha-D-mannopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: DEG
• Name: Name: butyl alpha-D-mannopyranoside; Synonyms: BUTYL-A-D-MANNOSE; butyl alpha-D-mannoside; butyl D-mannoside; butyl mannoside

Chemical information

Composition

Formula: C₁₀H₂₀O₆ / Number of atoms: 36 / Formula weight: 236.262 / Formal charge: 0

Others

1uwf

MAN

Type: D-saccharide / PDB classification: ATOMS / Three letter code: DEG / Model coordinates PDB-ID: 1UWF / Parent comp.: MAN

History

Create component	Feb 5, 2004
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify name	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 / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O(CCCC)C1OC(C(O)C(O)C1O)CO
• CACTVS 3.341: CCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: CCCCOC1C(C(C(C(O1)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.341: CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• OpenEye OEToolkits 1.5.0: CCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9+,10+/m1/s1

InChIKey

• InChI 1.03: BZANQLIRVMZFOS-ZJDVBMNYSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: butyl alpha-D-mannopyranoside
• OpenEye OEToolkits 1.5.0: (2S,3S,4S,5S,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol

PDB entries

Showing all 2 items

PDB-1tr7:
FimH adhesin receptor binding domain from uropathogenic E. coli

PDB-1uwf:
1.7 A resolution structure of the receptor binding domain of the FimH adhesin from uropathogenic E. coli