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- ChemComp-GJT: (3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: GJT
NameName: (3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid

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Chemical information

Composition
Formula: C17H26N4O5 / Number of atoms: 52 / Formula weight: 366.412 / Formal charge: 0
Others

6hp0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GJT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HP0
History
Create componentSep 19, 2018
Initial releaseSep 11, 2019
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

CACTVS 3.385CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(CO)nn2)C(O)=O
OpenEye OEToolkits 2.0.6CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)CO)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C17H26N4O5/c1-4-13(5-2)26-15-7-11(17(24)25)6-14(16(15)18-10(3)23)21-8-12(9-22)19-20-21/h7-8,13-16,22H,4-6,9H2,1-3H3,(H,18,23)(H,24,25)/t14-,15+,16+/m0/s1

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InChIKey

InChI 1.03IPVDZUUVRPUAMB-ARFHVFGLSA-N

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PDB entries

Showing all 1 items

PDB-6hp0:
Complex of Neuraminidase from H1N1 Influenza Virus in Complex with Oseltamivir Triazol Derivative

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