ChemComp-GC9: 2,6-anhydro-3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-L-altr...

Basic information

• Entry: Database: PDB chemical components / ID: GC9
• Name: Name: 2,6-anhydro-3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-L-altro-non-2-enonic acid

Chemical information

Composition

Formula: C₁₁H₁₇NO₉ / Number of atoms: 38 / Formula weight: 307.254 / Formal charge: 0

Others

6myv

Type: L-saccharide / PDB classification: ATOMS / Three letter code: GC9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MYV

History

Create component	Nov 5, 2018
Initial release	Oct 2, 2019
Other modification	Apr 11, 2020
Other modification	Jul 3, 2020
Modify component atom id	Jul 17, 2020

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Details

SMILES

• ACDLabs 12.01: C1(C=C(C(O)=O)OC(C1NC(CO)=O)C(C(O)CO)O)O
• CACTVS 3.385: OC[CH](O)[CH](O)[CH]1OC(=C[CH](O)[CH]1NC(=O)CO)C(O)=O
• OpenEye OEToolkits 2.0.7: C1=C(OC(C(C1O)NC(=O)CO)C(C(CO)O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@@H](O)[C@H](O)[C@@H]1OC(=C[C@H](O)[C@H]1NC(=O)CO)C(O)=O
• OpenEye OEToolkits 2.0.7: C1=C(O[C@H]([C@@H]([C@H]1O)NC(=O)CO)[C@H]([C@@H](CO)O)O)C(=O)O

InChI

• InChI 1.03: InChI=1S/C11H17NO9/c13-2-5(16)9(18)10-8(12-7(17)3-14)4(15)1-6(21-10)11(19)20/h1,4-5,8-10,13-16,18H,2-3H2,(H,12,17)(H,19,20)/t4-,5+,8+,9-,10+/m0/s1

InChIKey

• InChI 1.03: FDONZIZJWIPGCO-CYVDNQRASA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2,6-anhydro-3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-L-altro-non-2-enonic acid
• OpenEye OEToolkits 2.0.7: (2~{R},3~{R},4~{S})-4-oxidanyl-3-(2-oxidanylethanoylamino)-2-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2~{

PDB entries

Showing all 1 items

PDB-6myv:
Sialidase26 co-crystallized with DANA-Gc