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049 : Summary
Code
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049
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One-letter code
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X
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Molecule name
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2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
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Systematic names
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Formula
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C14 H19 N O3
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Formal charge
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0
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Molecular weight
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249.306 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C |
SMILES
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CACTVS |
3.370 |
CC(=O)N[CH](Cc1ccccc1)[CH](O)[C]2(C)CO2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=O)NC(Cc1ccccc1)C(C2(CO2)C)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@]2(C)CO2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=O)N[C@@H](Cc1ccccc1)[C@H]([C@]2(CO2)C)O |
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IUPAC InChI | InChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1 |
IUPAC InChI key | JMHXNXJFBFTKHQ-BFHYXJOUSA-N |
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wwPDB Information |
Atom count
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37 (18 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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2011-11-18
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Last modified at
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2012-02-24
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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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