ChemComp-EEQ: 2-deoxy-2-[(fluoroacetyl)amino]-alpha-D-galactopyranose

Basic information

• Entry: Database: PDB chemical components / ID: EEQ
• Name: Name: 2-deoxy-2-[(fluoroacetyl)amino]-alpha-D-galactopyranose; Synonyms: 2-fluoranyl-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide

Chemical information

Composition

Formula: C₈H₁₄FNO₆ / Number of atoms: 30 / Formula weight: 239.198 / Formal charge: 0

Others

6fzr

A2G

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: EEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FZR / Parent comp.: A2G

History

Create component	Mar 16, 2018
Initial release	Feb 20, 2019
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 / PubChem / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: OC[CH]1O[CH](O)[CH](NC(=O)CF)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.6: C(C1C(C(C(C(O1)O)NC(=O)CF)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H]1O[C@H](O)[C@H](NC(=O)CF)[C@@H](O)[C@H]1O
• OpenEye OEToolkits 2.0.6: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)NC(=O)CF)O)O)O

InChI

• InChI 1.03: InChI=1S/C8H14FNO6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2H2,(H,10,12)/t3-,5-,6+,7-,8+/m1/s1

InChIKey

• InChI 1.03: LMPCEKTVFVQIPT-VDUCJHRSSA-N

PDB entries

Showing all 1 items

PDB-6fzr:
Crystal structure of scFv-SM3 in complex with compound 2