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G39 : Summary
Code
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G39
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One-letter code
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X
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Molecule name
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(3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
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Synonyms
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Oseltamivir carboxylate
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Systematic names
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Formula
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C14 H24 N2 O4
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Formal charge
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0
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Molecular weight
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284.351 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1 |
SMILES
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CACTVS |
3.370 |
CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O |
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IUPAC InChI | InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 |
IUPAC InChI key | NENPYTRHICXVCS-YNEHKIRRSA-N |
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wwPDB Information |
Atom count
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44 (20 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAD
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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