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LGS : Summary
Code
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LGS
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One-letter code
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X
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Molecule name
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(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
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Systematic names
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Formula
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C15 H28 N2 O5
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Formal charge
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0
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Molecular weight
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316.393 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
N(=C1\OCC2N1C(O)C(O)C(O)C2O)\CCCCCCCC |
SMILES
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CACTVS |
3.352 |
CCCCCCCCN=C1OC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CCCCCCCCN=C1N2C(CO1)C(C(C(C2O)O)O)O |
Canonical SMILES
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CACTVS |
3.352 |
CCCCCCCCN=C1OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
CCCCCCCC/N=C\1/N2[C@H](CO1)[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O |
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IUPAC InChI | InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1 |
IUPAC InChI key | QJILQIWQVOAQBB-KRIYVDMXSA-N |
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wwPDB Information |
Atom count
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50 (22 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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HETAIN
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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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2009-02-24
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Last modified at
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2011-06-04
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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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