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ALI : Summary
Code ![](/pdbe/static/images/help.png)
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ALI
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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METHYL N-ACETYL ALLOSAMINE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C8 H12 N2 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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200.192 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
N1=C(\N=C)OC2C1C(O)C(O)C2CO |
SMILES
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CACTVS |
3.341 |
OC[CH]1[CH](O)[CH](O)[CH]2N=C(O[CH]12)N=C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C=NC1=NC2C(C(C(C2O1)CO)O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YJMIXNAZGREWGZ-GKHCUFPYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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26 (14 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2003-03-10
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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