data_MG8
# 
_chem_comp.id                                    MG8 
_chem_comp.name                                  N-OCTANOYL-N-METHYLGLUCAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H31 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MEGA 8, N-(D-GLUCITYL)-N-METHYLOCTANAMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        321.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MG8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Q61 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MG8 C1   C1   C 0 1 N N N -0.248 19.771 25.345 14.472 13.621 -2.307 C1   MG8 1  
MG8 C2   C2   C 0 1 N N N 0.844  20.272 26.273 14.054 12.178 -2.075 C2   MG8 2  
MG8 C3   C3   C 0 1 N N N 2.184  19.521 26.142 15.245 11.226 -2.184 C3   MG8 3  
MG8 C4   C4   C 0 1 N N N 3.358  20.237 26.846 14.826 9.778  -1.917 C4   MG8 4  
MG8 C5   C5   C 0 1 N N N 4.719  19.653 26.438 16.026 8.831  -1.995 C5   MG8 5  
MG8 C6   C6   C 0 1 N N N 5.917  20.122 27.258 15.669 7.371  -1.704 C6   MG8 6  
MG8 C7   C7   C 0 1 N N N 7.088  19.196 26.954 16.853 6.414  -1.853 C7   MG8 7  
MG8 C8   C8   C 0 1 N N N 8.404  19.721 27.471 16.460 4.958  -1.633 C8   MG8 8  
MG8 O8   O8   O 0 1 N N N ?      ?      ?      15.293 4.659  -1.364 O8   MG8 9  
MG8 N    N    N 0 1 N N N ?      ?      ?      17.488 4.017  -1.752 N    MG8 10 
MG8 C9   C9   C 0 1 N N N ?      ?      ?      17.264 2.588  -1.565 C9   MG8 11 
MG8 C10  C10  C 0 1 N N N ?      ?      ?      17.632 1.832  -2.848 C10  MG8 12 
MG8 O10  O10  O 0 1 N N N ?      ?      ?      16.819 2.323  -3.912 O10  MG8 13 
MG8 C11  C11  C 0 1 N N N ?      ?      ?      17.418 0.310  -2.704 C11  MG8 14 
MG8 O11  O11  O 0 1 N N N ?      ?      ?      18.190 -0.166 -1.603 O11  MG8 15 
MG8 C12  C12  C 0 1 N N N ?      ?      ?      17.798 -0.490 -3.973 C12  MG8 16 
MG8 O12  O12  O 0 1 N N N ?      ?      ?      17.037 -0.029 -5.088 O12  MG8 17 
MG8 C13  C13  C 0 1 N N N ?      ?      ?      17.568 -2.010 -3.823 C13  MG8 18 
MG8 O13  O13  O 0 1 N N N ?      ?      ?      17.944 -2.663 -5.033 O13  MG8 19 
MG8 C14  C14  C 0 1 N N N ?      ?      ?      16.119 -2.378 -3.502 C14  MG8 20 
MG8 O14  O14  O 0 1 N N N ?      ?      ?      15.993 -3.782 -3.344 O14  MG8 21 
MG8 C15  C15  C 0 1 N N N ?      ?      ?      18.862 4.394  -2.071 C15  MG8 22 
MG8 H11A 1H1  H 0 0 N N N -1.184 19.650 25.911 13.606 14.285 -2.219 H11A MG8 23 
MG8 H12A 2H1  H 0 0 N N N -0.402 20.498 24.534 15.218 13.937 -1.570 H12A MG8 24 
MG8 H13A 3H1  H 0 0 N N N 0.050  18.802 24.918 14.899 13.750 -3.306 H13A MG8 25 
MG8 H21  1H2  H 0 1 N N N 1.026  21.331 26.039 13.597 12.091 -1.083 H21  MG8 26 
MG8 H22  2H2  H 0 1 N N N 0.487  20.107 27.300 13.289 11.903 -2.810 H22  MG8 27 
MG8 H31  1H3  H 0 1 N N N 2.066  18.526 26.596 15.686 11.302 -3.186 H31  MG8 28 
MG8 H32  2H3  H 0 1 N N N 2.427  19.469 25.070 16.019 11.523 -1.466 H32  MG8 29 
MG8 H41  1H4  H 0 1 N N N 3.336  21.302 26.570 14.069 9.474  -2.650 H41  MG8 30 
MG8 H42  2H4  H 0 1 N N N 3.240  20.098 27.931 14.364 9.717  -0.926 H42  MG8 31 
MG8 H51  1H5  H 0 1 N N N 4.654  18.560 26.546 16.806 9.164  -1.300 H51  MG8 32 
MG8 H52  2H5  H 0 1 N N N 4.901  20.001 25.411 16.458 8.883  -3.002 H52  MG8 33 
MG8 H61  1H6  H 0 1 N N N 6.176  21.156 26.987 15.248 7.288  -0.694 H61  MG8 34 
MG8 H62  2H6  H 0 1 N N N 5.678  20.095 28.331 14.872 7.070  -2.396 H62  MG8 35 
MG8 H71  1H7  H 0 1 N N N 6.893  18.224 27.430 17.268 6.512  -2.863 H71  MG8 36 
MG8 H72  2H7  H 0 1 N N N 7.171  19.115 25.860 17.626 6.667  -1.120 H72  MG8 37 
MG8 H91  1H9  H 0 1 N N N ?      ?      ?      17.871 2.255  -0.718 H91  MG8 38 
MG8 H92  2H9  H 0 1 N N N ?      ?      ?      16.210 2.429  -1.315 H92  MG8 39 
MG8 H10  H10  H 0 1 N N N ?      ?      ?      18.681 2.029  -3.102 H10  MG8 40 
MG8 HO10 HO10 H 0 0 N N N ?      ?      ?      16.002 2.651  -3.505 HO10 MG8 41 
MG8 H11  H11  H 0 1 N N N ?      ?      ?      16.359 0.133  -2.479 H11  MG8 42 
MG8 HO11 HO11 H 0 0 N N N ?      ?      ?      18.611 -0.988 -1.898 HO11 MG8 43 
MG8 H12  H12  H 0 1 N N N ?      ?      ?      18.858 -0.326 -4.201 H12  MG8 44 
MG8 HO12 HO12 H 0 0 N N N ?      ?      ?      16.188 0.277  -4.735 HO12 MG8 45 
MG8 H13  H13  H 0 1 N N N ?      ?      ?      18.215 -2.386 -3.021 H13  MG8 46 
MG8 HO13 HO13 H 0 0 N N N ?      ?      ?      18.787 -2.270 -5.307 HO13 MG8 47 
MG8 H141 1H14 H 0 0 N N N ?      ?      ?      15.436 -2.040 -4.289 H141 MG8 48 
MG8 H142 2H14 H 0 0 N N N ?      ?      ?      15.803 -1.891 -2.573 H142 MG8 49 
MG8 HO14 HO14 H 0 0 N N N ?      ?      ?      16.770 -4.081 -2.842 HO14 MG8 50 
MG8 H151 1H15 H 0 0 N N N ?      ?      ?      19.066 5.407  -1.715 H151 MG8 51 
MG8 H152 2H15 H 0 0 N N N ?      ?      ?      19.021 4.362  -3.153 H152 MG8 52 
MG8 H153 3H15 H 0 0 N N N ?      ?      ?      19.564 3.705  -1.594 H153 MG8 53 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
MG8 C1  C2   SING N N 1  
MG8 C1  H11A SING N N 2  
MG8 C1  H12A SING N N 3  
MG8 C1  H13A SING N N 4  
MG8 C2  C3   SING N N 5  
MG8 C2  H21  SING N N 6  
MG8 C2  H22  SING N N 7  
MG8 C3  C4   SING N N 8  
MG8 C3  H31  SING N N 9  
MG8 C3  H32  SING N N 10 
MG8 C4  C5   SING N N 11 
MG8 C4  H41  SING N N 12 
MG8 C4  H42  SING N N 13 
MG8 C5  C6   SING N N 14 
MG8 C5  H51  SING N N 15 
MG8 C5  H52  SING N N 16 
MG8 C6  C7   SING N N 17 
MG8 C6  H61  SING N N 18 
MG8 C6  H62  SING N N 19 
MG8 C7  C8   SING N N 20 
MG8 C7  H71  SING N N 21 
MG8 C7  H72  SING N N 22 
MG8 C8  O8   DOUB N N 23 
MG8 C8  N    SING N N 24 
MG8 N   C9   SING N N 25 
MG8 N   C15  SING N N 26 
MG8 C9  C10  SING N N 27 
MG8 C9  H91  SING N N 28 
MG8 C9  H92  SING N N 29 
MG8 C10 O10  SING N N 30 
MG8 C10 C11  SING N N 31 
MG8 C10 H10  SING N N 32 
MG8 O10 HO10 SING N N 33 
MG8 C11 O11  SING N N 34 
MG8 C11 C12  SING N N 35 
MG8 C11 H11  SING N N 36 
MG8 O11 HO11 SING N N 37 
MG8 C12 O12  SING N N 38 
MG8 C12 C13  SING N N 39 
MG8 C12 H12  SING N N 40 
MG8 O12 HO12 SING N N 41 
MG8 C13 O13  SING N N 42 
MG8 C13 C14  SING N N 43 
MG8 C13 H13  SING N N 44 
MG8 O13 HO13 SING N N 45 
MG8 C14 O14  SING N N 46 
MG8 C14 H141 SING N N 47 
MG8 C14 H142 SING N N 48 
MG8 O14 HO14 SING N N 49 
MG8 C15 H151 SING N N 50 
MG8 C15 H152 SING N N 51 
MG8 C15 H153 SING N N 52 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
MG8 SMILES           ACDLabs              10.04 O=C(N(C)CC(O)C(O)C(O)C(O)CO)CCCCCCC                                                                                
MG8 InChI            InChI                1.02b InChI=1/C15H31NO6/c1-3-4-5-6-7-8-13(20)16(2)9-11(18)14(21)15(22)12(19)10-17/h11-12,14-15,17-19,21-22H,3-10H2,1-2H3 
MG8 InChIKey         InChI                1.02b SBWGZAXBCCNRTM-UHFFFAOYAW                                                                                          
MG8 SMILES_CANONICAL CACTVS               3.341 CCCCCCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO                                                                                
MG8 SMILES           CACTVS               3.341 CCCCCCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO                                                                                
MG8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)N(C)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O                                                            
MG8 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O                                                                                
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
MG8 "SYSTEMATIC NAME" ACDLabs              10.04 1-deoxy-1-[methyl(octanoyl)amino]hexitol                         
MG8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-methyl-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octanamide 
# 
