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- ChemComp-EF8: 6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: EF8
NameName: 6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium

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Chemical information

Composition
Formula: C19H37N5O5P / Number of atoms: 67 / Formula weight: 446.501 / Formal charge: 1
Others

6g02

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EF8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G02
History
Create componentMar 16, 2018
Initial releaseJan 23, 2019
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(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OCCCCCCN=[N+]=N
OpenEye OEToolkits 2.0.6CCC(CC)OC1C=C(CC(C1NC(=O)C)N)P(=O)(O)OCCCCCCN=[N+]=N

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SMILES CANONICAL

CACTVS 3.385CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)[P](O)(=O)OCCCCCCN=[N+]=N
OpenEye OEToolkits 2.0.6CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)P(=O)(O)OCCCCCCN=[N+]=N

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InChI

InChI 1.03InChI=1S/C19H36N5O5P/c1-4-15(5-2)29-18-13-16(12-17(20)19(18)23-14(3)25)30(26,27)28-11-9-7-6-8-10-22-24-21/h13,15,17-19,21H,4-12,20H2,1-3H3,(H-,23,25,26,27)/p+1/t17-,18+,19+/m0/s1

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InChIKey

InChI 1.03SQYBSQHYIJSZEH-IPMKNSEASA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium

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PDB entries

Showing all 1 items

PDB-6g02:
Complex of neuraminidase from H1N1 influenza virus with tamiphosphor omega-azidohexyl ester

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