GI2
METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE
Created: | 2006-10-07 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 1 |
Atom Count | 36 |
Chiral Atom Count | 4 |
Bond Count | 37 |
Aromatic Bond Count | 5 |
Chemical Component Summary | |
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Name | METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE |
Systematic Name (OpenEye OEToolkits) | methyl 2-[(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium-2-yl]ethanoate |
Formula | C11 H17 N2 O6 |
Molecular Weight | 273.262 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(OC)Cc1c[n+]2c(n1)C(O)C(O)C(O)C2CO |
SMILES | CACTVS | 3.341 | COC(=O)Cc1[nH]c2[CH](O)[CH](O)[CH](O)[CH](CO)[n+]2c1 |
SMILES | OpenEye OEToolkits | 1.5.0 | COC(=O)Cc1c[n+]2c([nH]1)C(C(C(C2CO)O)O)O |
Canonical SMILES | CACTVS | 3.341 | COC(=O)Cc1[nH]c2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[n+]2c1 |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | COC(=O)Cc1c[n+]2c([nH]1)[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C11H16N2O6/c1-19-7(15)2-5-3-13-6(4-14)8(16)9(17)10(18)11(13)12-5/h3,6,8-10,14,16-18H,2,4H2,1H3/p+1/t6-,8-,9+,10-/m1/s1 |
InChIKey | InChI | 1.03 | YBOGGQIIIVIQDH-SFKDOBOXSA-O |
Related Resource References
Resource Name | Reference |
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PubChem | 49867035 |