data_MGC
# 
_chem_comp.id                                    MGC 
_chem_comp.name                                  ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C9 H17 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-02 
_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                        235.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MGC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1UGX 
_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 
MGC O6  O6  O 0 1 N N N 32.004 32.635 26.509 -4.017 1.095  0.351  O6  MGC 1  
MGC C6  C6  C 0 1 N N N 32.850 33.082 27.550 -3.407 -0.196 0.285  C6  MGC 2  
MGC C5  C5  C 0 1 N N R 34.297 32.587 27.410 -1.956 -0.051 -0.178 C5  MGC 3  
MGC O5  O5  O 0 1 N N N 34.358 31.097 27.099 -1.214 0.667  0.805  O5  MGC 4  
MGC C1  C1  C 0 1 N N S 35.710 30.476 26.957 0.077  0.935  0.261  C1  MGC 5  
MGC O1  O1  O 0 1 N N N 36.357 30.495 28.239 -0.066 1.564  -1.014 O1  MGC 6  
MGC CM  CM  C 0 1 N N N 35.725 29.765 29.470 -0.577 2.876  -0.773 CM  MGC 7  
MGC C2  C2  C 0 1 N N R 36.502 31.250 25.900 0.853  -0.374 0.099  C2  MGC 8  
MGC N2  N2  N 0 1 N N N 37.734 30.559 25.866 2.188  -0.091 -0.433 N2  MGC 9  
MGC C7  C7  C 0 1 N N N 38.403 30.217 24.730 3.191  0.240  0.404  C7  MGC 10 
MGC O7  O7  O 0 1 N N N 37.860 30.138 23.613 2.988  0.302  1.598  O7  MGC 11 
MGC C8  C8  C 0 1 N N N 39.888 29.927 24.853 4.564  0.532  -0.144 C8  MGC 12 
MGC C3  C3  C 0 1 N N R 36.549 32.735 26.258 0.097  -1.287 -0.872 C3  MGC 13 
MGC O3  O3  O 0 1 N N N 37.299 33.392 25.282 0.727  -2.568 -0.919 O3  MGC 14 
MGC C4  C4  C 0 1 N N R 35.104 33.352 26.263 -1.345 -1.441 -0.376 C4  MGC 15 
MGC O4  O4  O 0 1 N N N 34.537 33.094 24.953 -1.353 -2.148 0.866  O4  MGC 16 
MGC HO6 HO6 H 0 1 N N N 31.119 32.535 26.840 -4.927 0.958  0.646  HO6 MGC 17 
MGC H61 1H6 H 0 1 N N N 32.454 32.676 28.492 -3.953 -0.820 -0.423 H61 MGC 18 
MGC H62 2H6 H 0 1 N N N 32.860 34.182 27.537 -3.429 -0.660 1.271  H62 MGC 19 
MGC H5  H5  H 0 1 N N N 34.763 32.795 28.385 -1.929 0.494  -1.122 H5  MGC 20 
MGC H1  H1  H 0 1 N N N 35.639 29.430 26.624 0.623  1.599  0.933  H1  MGC 21 
MGC HM1 1HM H 0 1 N N N 34.755 30.225 29.711 0.123  3.429  -0.146 HM1 MGC 22 
MGC HM2 2HM H 0 1 N N N 36.399 29.855 30.335 -0.704 3.397  -1.722 HM2 MGC 23 
MGC HM3 3HM H 0 1 N N N 35.577 28.702 29.230 -1.539 2.804  -0.267 HM3 MGC 24 
MGC H2  H2  H 0 1 N N N 36.069 31.276 24.889 0.943  -0.867 1.067  H2  MGC 25 
MGC HN2 HN2 H 0 1 N N N 38.145 30.302 26.741 2.350  -0.141 -1.388 HN2 MGC 26 
MGC H81 1H8 H 0 1 N N N 40.033 28.975 25.385 4.553  0.426  -1.228 H81 MGC 27 
MGC H82 2H8 H 0 1 N N N 40.375 30.739 25.414 4.851  1.550  0.119  H82 MGC 28 
MGC H83 3H8 H 0 1 N N N 40.333 29.857 23.849 5.282  -0.170 0.282  H83 MGC 29 
MGC H3  H3  H 0 1 N N N 36.993 32.851 27.258 0.096  -0.842 -1.867 H3  MGC 30 
MGC HO3 HO3 H 0 1 N N N 36.759 33.541 24.515 0.211  -3.111 -1.531 HO3 MGC 31 
MGC H4  H4  H 0 1 N N N 35.080 34.434 26.457 -1.927 -1.993 -1.114 H4  MGC 32 
MGC HO4 HO4 H 0 1 N N N 33.591 33.038 25.022 -2.277 -2.216 1.143  HO4 MGC 33 
# 
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 
MGC O6 C6  SING N N 1  
MGC O6 HO6 SING N N 2  
MGC C6 C5  SING N N 3  
MGC C6 H61 SING N N 4  
MGC C6 H62 SING N N 5  
MGC C5 O5  SING N N 6  
MGC C5 C4  SING N N 7  
MGC C5 H5  SING N N 8  
MGC O5 C1  SING N N 9  
MGC C1 O1  SING N N 10 
MGC C1 C2  SING N N 11 
MGC C1 H1  SING N N 12 
MGC O1 CM  SING N N 13 
MGC CM HM1 SING N N 14 
MGC CM HM2 SING N N 15 
MGC CM HM3 SING N N 16 
MGC C2 N2  SING N N 17 
MGC C2 C3  SING N N 18 
MGC C2 H2  SING N N 19 
MGC N2 C7  SING N N 20 
MGC N2 HN2 SING N N 21 
MGC C7 O7  DOUB N N 22 
MGC C7 C8  SING N N 23 
MGC C8 H81 SING N N 24 
MGC C8 H82 SING N N 25 
MGC C8 H83 SING N N 26 
MGC C3 O3  SING N N 27 
MGC C3 C4  SING N N 28 
MGC C3 H3  SING N N 29 
MGC O3 HO3 SING N N 30 
MGC C4 O4  SING N N 31 
MGC C4 H4  SING N N 32 
MGC O4 HO4 SING N N 33 
# 
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 
MGC SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(OC1OC)CO)C                                                                                                
MGC InChI            InChI                1.02b InChI=1/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1/f/h10H 
MGC InChIKey         InChI                1.02b ZEVOCXOZYFLVKN-SQNBVDKGDO                                                                                                  
MGC SMILES_CANONICAL CACTVS               3.341 CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O                                                                            
MGC SMILES           CACTVS               3.341 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O                                                                                 
MGC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC)CO)O)O                                                                          
MGC SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1OC)CO)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 
MGC "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranoside"                         
MGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-oxan-3-yl]ethanamide 
# 
