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- ChemComp-8LM: 2,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-(4-phenyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8LM
NameName: 2,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-enoni

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Chemical information

Composition
Formula: C21H26N4O8 / Number of atoms: 59 / Formula weight: 462.453 / Formal charge: 0
Others

6c0m

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 8LM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C0M
History
Create componentFeb 15, 2017
Modify nameJan 29, 2018
Initial releaseJun 27, 2018
Other modificationApr 12, 2020
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / PubChem / 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)(NC1C(O)C(=C(C(O)=O)OC1C(C(CO)O)O)n3cc(c2ccccc2)nn3)C(C)C
CACTVS 3.385CC(C)C(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)n2cc(nn2)c3ccccc3
OpenEye OEToolkits 2.0.6CC(C)C(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)n2cc(nn2)c3ccccc3
OpenEye OEToolkits 2.0.6CC(C)C(=O)N[C@@H]1[C@H](C(=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3)O

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InChI

InChI 1.03InChI=1S/C21H26N4O8/c1-10(2)20(30)22-14-17(29)15(19(21(31)32)33-18(14)16(28)13(27)9-26)25-8-12(23-24-25)11-6-4-3-5-7-11/h3-8,10,13-14,16-18,26-29H,9H2,1-2H3,(H,22,30)(H,31,32)/t13-,14-,16-,17-,18-/m1/s1

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InChIKey

InChI 1.03HLCFXRXMEMQOHX-RTKZEXODSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-enoni
OpenEye OEToolkits 2.0.6(2~{R},3~{R},4~{R})-3-(2-methylpropanoylamino)-4-oxidanyl-5-(4-phenyl-1,2,3-triazol-1-yl)-2-[(1~{R},2~{R})-1,2,3-tris(o

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PDB entries

Showing all 1 items

PDB-6c0m:
The synthesis, biological evaluation and structural insights of unsaturated 3-N-substituted sialic acids as probes of human parainfluenza virus-3 haemagglutinin-neuraminidase

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