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- ChemComp-27S: (5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 27S
NameName: (5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid

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Chemical information

Composition
Formula: C16H23N3O5S / Number of atoms: 48 / Formula weight: 369.436 / Formal charge: 0
Others

4mju

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 27S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MJU
History
Create componentSep 6, 2013
Initial releaseJan 15, 2014
External linksUniChem / ChemSpider / 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 12.01O=C(O)C2=CC1(SC(=NC1=O)N)C(NC(=O)C)C(OC(CC)CC)C2
CACTVS 3.385CCC(CC)O[CH]1CC(=C[C]2(SC(=NC2=O)N)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6CCC(CC)OC1CC(=CC2(C1NC(=O)C)C(=O)N=C(S2)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCC(CC)O[C@@H]1CC(=C[C@@]2(SC(=NC2=O)N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6CCC(CC)O[C@@H]1CC(=C[C@@]2([C@H]1NC(=O)C)C(=O)N=C(S2)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16-/m1/s1

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InChIKey

InChI 1.03YPLGHUGDNRYXJS-BFQNTYOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid
OpenEye OEToolkits 1.7.6(6R,9R,10S)-10-acetamido-2-azanyl-4-oxidanylidene-9-pentan-3-yloxy-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4mju:
Influenza Neuraminidase in complex with a novel antiviral compound

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