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- ChemComp-EEN: 2-deoxy-2-[(difluoroacetyl)amino]-alpha-D-galactopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: EEN
NameName: 2-deoxy-2-[(difluoroacetyl)amino]-alpha-D-galactopyranose
Synonyms: N-DIFLUOROACETYL-D-GALACTOSAMINE; 2-deoxy-2-[(difluoroacetyl)amino]-alpha-D-galactose;

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Chemical information

Composition
Formula: C8H13F2NO6 / Number of atoms: 30 / Formula weight: 257.189 / Formal charge: 0
Others

6fzq

A2G

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: EEN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FZQ / Parent comp.: A2G
History
Create componentMar 16, 2018
Initial releaseFeb 20, 2019
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 / 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 3.385OC[CH]1O[CH](O)[CH](NC(=O)C(F)F)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C(C1C(C(C(C(O1)O)NC(=O)C(F)F)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C8H13F2NO6/c9-6(10)7(15)11-3-5(14)4(13)2(1-12)17-8(3)16/h2-6,8,12-14,16H,1H2,(H,11,15)/t2-,3-,4+,5-,8+/m1/s1

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InChIKey

InChI 1.03QWUDJWPZSGMAGG-WWHASAIZSA-N

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PDB entries

Showing all 1 items

PDB-6fzq:
Crystal structure of scFv-SM3 in complex with compound 3

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