ZI2
[(2S)-1,4-dioxan-2-yl]methyl 2-acetamido-4-amino-2,4-dideoxy-beta-D-glucopyranoside
Created: | 2023-03-10 |
Last modified: | 2023-05-24 |
Find Related PDB Entry |
---|
Find related ligands: |
---|
Chemical Details | |
---|---|
Formal Charge | 0 |
Atom Count | 46 |
Chiral Atom Count | 6 |
Bond Count | 47 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
---|---|
Name | [(2S)-1,4-dioxan-2-yl]methyl 2-acetamido-4-amino-2,4-dideoxy-beta-D-glucopyranoside |
Systematic Name (OpenEye OEToolkits) | ~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{S})-5-azanyl-2-[[(2~{S})-1,4-dioxan-2-yl]methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]ethanamide |
Formula | C13 H24 N2 O7 |
Molecular Weight | 320.339 |
Type | NON-POLYMER |
Chemical Descriptors | |||
---|---|---|---|
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(=O)NC1C(O)C(N)C(CO)OC1OCC1COCCO1 |
SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](N)[CH](CO)O[CH]1OC[CH]2COCCO2 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(C(C(OC1OCC2COCCO2)CO)N)O |
Canonical SMILES | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@H](N)[C@@H](CO)O[C@H]1OC[C@@H]2COCCO2 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2COCCO2)CO)N)O |
InChI | InChI | 1.06 | InChI=1S/C13H24N2O7/c1-7(17)15-11-12(18)10(14)9(4-16)22-13(11)21-6-8-5-19-2-3-20-8/h8-13,16,18H,2-6,14H2,1H3,(H,15,17)/t8-,9+,10+,11+,12-,13+/m0/s1 |
InChIKey | InChI | 1.06 | WHUIOPAZXMZGEJ-ZSIRSIGDSA-N |
Related Resource References
Resource Name | Reference |
---|---|
PubChem | 168069214 |