ChemComp-E3M: (1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-gly...

Basic information

• Entry: Database: PDB chemical components / ID: E3M
• Name: Name: (1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol; Synonyms: (1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol

Chemical information

Composition

Formula: C₁₀H₂₀N₂O₈S / Number of atoms: 41 / Formula weight: 328.339 / Formal charge: 0

Others

6br6

Type: D-saccharide / PDB classification: ATOMS / Three letter code: E3M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BR6

History

Create component	Nov 30, 2017
Initial release	Mar 7, 2018
Modify atom id	May 4, 2020
Other modification	Jul 3, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020

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Details

SMILES

• ACDLabs 12.01: C1(OC(C(C(C1)N)NC(C)=O)C(C(CO)O)O)S(O)(=O)=O
• CACTVS 3.385: CC(=O)N[CH]1[CH](N)C[CH](O[CH]1[CH](O)[CH](O)CO)[S](O)(=O)=O
• OpenEye OEToolkits 2.0.7: CC(=O)NC1C(CC(OC1C(C(CO)O)O)S(=O)(=O)O)N

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C10H20N2O8S/c1-4(14)12-8-5(11)2-7(21(17,18)19)20-10(8)9(16)6(15)3-13/h5-10,13,15-16H,2-3,11H2,1H3,(H,12,14)(H,17,18,19)/t5-,6+,7+,8+,9+,10+/m0/s1

InChIKey

• InChI 1.03: XAZGDFCTWHWJMA-IHICSVBISA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol
• OpenEye OEToolkits 2.0.7: (2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-azanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-sulfonic acid

PDB entries

Showing all 1 items

PDB-6br6:
N2 neuraminidase in complex with a novel antiviral compound