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- ChemComp-6KL: methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-alpha-D-galacto-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6KL
NameName: methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms: methyl 4,5-bis(acetylamino)-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl

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Chemical information

Composition
Formula: C14H24N2O9 / Number of atoms: 49 / Formula weight: 364.348 / Formal charge: 0
Others

5jil

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 6KL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JIL
History
Create componentApr 22, 2016
Initial releaseMay 11, 2016
Other modificationJul 3, 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 / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(O)(C1(OC)OC(C(C(C1)NC(C)=O)NC(C)=O)C(C(CO)O)O)=O
CACTVS 3.385CO[C]1(C[CH](NC(C)=O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 2.0.4CC(=O)NC1CC(OC(C1NC(=O)C)C(C(CO)O)O)(C(=O)O)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@]1(C[C@H](NC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.4CC(=O)N[C@H]1C[C@@](O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)(C(=O)O)OC

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InChI

InChI 1.03InChI=1S/C14H24N2O9/c1-6(18)15-8-4-14(24-3,13(22)23)25-12(10(8)16-7(2)19)11(21)9(20)5-17/h8-12,17,20-21H,4-5H2,1-3H3,(H,15,18)(H,16,19)(H,22,23)/t8-,9+,10+,11+,12+,14+/m0/s1

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InChIKey

InChI 1.03YEXCUFMMPWRNRI-KXEMTNKZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 4,5-bis(acetylamino)-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 2.0.4(2~{R},4~{S},5~{R},6~{R})-4,5-diacetamido-2-methoxy-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic

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PDB entries

Showing all 1 items

PDB-5jil:
Crystal structure of rat coronavirus strain New-Jersey Hemagglutinin-Esterase in complex with 4N-acetyl sialic acid

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