ChemComp-3S6: prop-2-en-1-yl beta-D-galactofuranoside

Basic information

• Entry: Database: PDB chemical components / ID: 3S6
• Name: Name: prop-2-en-1-yl beta-D-galactofuranoside; Synonyms: prop-2-en-1-yl beta-D-galactoside; prop-2-en-1-yl D-galactoside; prop-2-en-1-yl galactoside

Chemical information

Composition

Formula: C₉H₁₆O₆ / Number of atoms: 31 / Formula weight: 220.22 / Formal charge: 0

Others

4wmy

GZL

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 3S6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WMY / Parent comp.: GZL

History

Create component	Oct 16, 2014
Initial release	Jul 1, 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 / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O(C/C=C)C1OC(C(O)C1O)C(O)CO
• CACTVS 3.385: OC[CH](O)[CH]1O[CH](OCC=C)[CH](O)[CH]1O
• OpenEye OEToolkits 1.9.2: C=CCOC1C(C(C(O1)C(CO)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@@H](O)[C@@H]1O[C@@H](OCC=C)[C@H](O)[C@H]1O
• OpenEye OEToolkits 1.9.2: C=CCO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C9H16O6/c1-2-3-14-9-7(13)6(12)8(15-9)5(11)4-10/h2,5-13H,1,3-4H2/t5-,6-,7-,8+,9-/m1/s1

InChIKey

• InChI 1.03: ZOIPKVBHIUBYNB-GOFVFXDOSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: prop-2-en-1-yl beta-D-galactofuranoside
• OpenEye OEToolkits 1.9.2: (2S,3R,4R,5R)-2-[(1R)-1,2-bis(oxidanyl)ethyl]-5-prop-2-enoxy-oxolane-3,4-diol

PDB entries

Showing all 1 items

PDB-4wmy:
Structure of Human intelectin-1 in complex with allyl-beta-galactofuranose