ChemComp-6UD: 5-acetamido-2,6-anhydro-3,5,9-trideoxy-9-triazan-1-yl-D-glycero-D...

Basic information

• Entry: Database: PDB chemical components / ID: 6UD
• Name: Name: 5-acetamido-2,6-anhydro-3,5,9-trideoxy-9-triazan-1-yl-D-glycero-D-galacto-non-2-enonic acid; Synonyms: (2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-3-(2-azanylhydrazinyl)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-3,4-dihydro

Chemical information

Composition

Formula: C₁₁H₂₀N₄O₇ / Number of atoms: 42 / Formula weight: 320.299 / Formal charge: 0

Others

5kky

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 6UD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KKY

History

Create component	Jun 27, 2016
Initial release	Jun 28, 2017
Other modification	Apr 11, 2020
Other modification	Jul 3, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020

• External links: UniChem / ChemSpider / PubChem / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: C(C=1OC(C(C(C=1)O)NC(=O)C)C(C(O)CNNN)O)(=O)O
• CACTVS 3.385: CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CNNN)C(O)=O
• OpenEye OEToolkits 2.0.7: CC(=O)NC1C(C=C(OC1C(C(CNNN)O)O)C(=O)O)O

SMILES CANONICAL

• CACTVS 3.385: CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CNNN)C(O)=O
• OpenEye OEToolkits 2.0.7: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CNNN)O)O)C(=O)O)O

InChI

• InChI 1.03: InChI=1S/C11H20N4O7/c1-4(16)14-8-5(17)2-7(11(20)21)22-10(8)9(19)6(18)3-13-15-12/h2,5-6,8-10,13,15,17-19H,3,12H2,1H3,(H,14,16)(H,20,21)/t5-,6+,8+,9+,10+/m0/s1

InChIKey

• InChI 1.03: FQISBZMFUOAQIB-UFGQHTETSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-9-triazan-1-yl-D-glycero-D-galacto-non-2-enonic acid
• OpenEye OEToolkits 2.0.7: (2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-3-(2-azanylhydrazinyl)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-3,4-dihydro

PDB entries

Showing all 1 items

PDB-5kky:
Structure of Streptococcus pneumonia NanA bound with inhibitor 9N3Neu5Ac2en