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- ChemComp-FN8: (~{Z})-5-[(1~{S},2~{S})-2-acetamido-1-oxidanyl-5-[oxidanyl(propan... -

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Basic information

EntryDatabase: PDB chemical components / ID: FN8
NameName: (~{Z})-5-[(1~{S},2~{S})-2-acetamido-1-oxidanyl-5-[oxidanyl(propanoyl)amino]pentoxy]-~{N},3-dimethyl-~{N}-oxidanyl-pent-2-enamide

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Chemical information

Composition
Formula: C17H31N3O7 / Number of atoms: 58 / Formula weight: 389.444 / Formal charge: 0
Others

6gur

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FN8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GUR
History
Create componentJul 20, 2018
Initial releaseAug 15, 2018
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

CACTVS 3.385CCC(=O)N(O)CCC[CH](NC(C)=O)[CH](O)OCCC(C)=CC(=O)N(C)O
OpenEye OEToolkits 2.0.6CCC(=O)N(CCCC(C(O)OCCC(=CC(=O)N(C)O)C)NC(=O)C)O

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N(O)CCC[C@H](NC(C)=O)[C@@H](O)OCC\C(C)=C/C(=O)N(C)O
OpenEye OEToolkits 2.0.6CCC(=O)N(CCC[C@@H]([C@@H](O)OCC/C(=C\C(=O)N(C)O)/C)NC(=O)C)O

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InChI

InChI 1.03InChI=1S/C17H31N3O7/c1-5-15(22)20(26)9-6-7-14(18-13(3)21)17(24)27-10-8-12(2)11-16(23)19(4)25/h11,14,17,24-26H,5-10H2,1-4H3,(H,18,21)/b12-11-/t14-,17-/m0/s1

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InChIKey

InChI 1.03RTBUQAUWUAENOT-KGZSOMBESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(~{Z})-5-[(1~{S},2~{S})-2-acetamido-1-oxidanyl-5-[oxidanyl(propanoyl)amino]pentoxy]-~{N},3-dimethyl-~{N}-oxidanyl-pent-2-enamide

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PDB entries

Showing all 1 items

PDB-6gur:
Siderophore hydrolase EstB from Aspergillus fumigatus in complex with TAFC

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