data_MMR
# 
_chem_comp.id                                    MMR 
_chem_comp.name                                  N-((2R,3R,4S,6S)-6-(HYDROXYMETHYL)-2-METHOXY-4-((S)-1-OXOPROPAN-2-YLOXY)TETRAHYDRO-2H-PYRAN-3-YL)ETHANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H21 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-O-METHYL-N-ACETYL-MURAMIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        275.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MMR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MMR C1   C1   C 0 1 N N R 13.812 -11.318 47.684 -1.579 -0.605 0.379  C1   MMR 1  
MMR C2   C2   C 0 1 N N R 12.648 -10.407 48.080 -0.178 -0.638 -0.237 C2   MMR 2  
MMR C3   C3   C 0 1 N N S 13.105 -9.363  49.102 0.551  0.666  0.099  C3   MMR 3  
MMR C4   C4   C 0 1 N N N 13.796 -10.047 50.270 -0.280 1.848  -0.410 C4   MMR 4  
MMR C5   C5   C 0 1 N N S 14.901 -10.948 49.738 -1.677 1.786  0.213  C5   MMR 5  
MMR C6   C6   C 0 1 N N N 15.637 -11.655 50.878 -2.533 2.928  -0.338 C6   MMR 6  
MMR C7   C7   C 0 1 N N N 14.390 -13.197 46.407 -3.567 -1.918 0.641  C7   MMR 7  
MMR O1   O1   O 0 1 N N N 13.324 -12.320 46.780 -2.285 -1.795 0.023  O1   MMR 8  
MMR O3   O3   O 0 1 N N N 11.977 -8.616  49.583 1.832  0.675  -0.533 O3   MMR 9  
MMR O5   O5   O 0 1 N N N 14.348 -11.941 48.860 -2.287 0.535  -0.113 O5   MMR 10 
MMR O6   O6   O 0 1 N N N 16.709 -12.438 50.346 -3.797 2.941  0.329  O6   MMR 11 
MMR N2   N2   N 0 1 N N N 12.157 -9.730  46.871 0.571  -1.772 0.311  N2   MMR 12 
MMR C8   C8   C 0 1 N N N 11.063 -10.134 46.231 0.441  -2.995 -0.240 C8   MMR 13 
MMR C9   C9   C 0 1 N N N 10.726 -9.337  44.969 1.211  -4.161 0.324  C9   MMR 14 
MMR O8   O8   O 0 1 N N N 10.370 -11.086 46.583 -0.296 -3.157 -1.189 O8   MMR 15 
MMR C10  C10  C 0 1 N N R 11.644 -7.564  48.666 2.826  1.416  0.178  C10  MMR 16 
MMR C12  C12  C 0 1 N N N 12.632 -6.409  48.842 2.813  2.871  -0.296 C12  MMR 17 
MMR C11  C11  C 0 1 N N N 10.224 -7.059  48.932 4.183  0.815  -0.083 C11  MMR 18 
MMR O11  O11  O 0 1 N N N 9.697  -6.346  48.079 4.841  0.389  0.836  O11  MMR 19 
MMR H1   H1   H 0 1 N N N 14.605 -10.733 47.195 -1.497 -0.542 1.464  H1   MMR 20 
MMR H2   H2   H 0 1 N N N 11.849 -11.010 48.536 -0.258 -0.744 -1.319 H2   MMR 21 
MMR H3   H3   H 0 1 N N N 13.811 -8.676  48.613 0.676  0.746  1.179  H3   MMR 22 
MMR H41  1H4  H 0 1 N N N 14.229 -9.288  50.938 0.203  2.783  -0.127 H41  MMR 23 
MMR H42  2H4  H 0 1 N N N 13.066 -10.649 50.831 -0.363 1.794  -1.496 H42  MMR 24 
MMR H5   H5   H 0 1 N N N 15.614 -10.313 49.191 -1.597 1.880  1.296  H5   MMR 25 
MMR H61  1H6  H 0 1 N N N 16.042 -10.904 51.573 -2.024 3.877  -0.169 H61  MMR 26 
MMR H62  2H6  H 0 1 N N N 14.936 -12.312 51.413 -2.687 2.784  -1.407 H62  MMR 27 
MMR H71  1H7  H 0 1 N N N 14.321 -13.422 45.332 -4.038 -2.846 0.319  H71  MMR 28 
MMR H72  2H7  H 0 1 N N N 15.354 -12.712 46.619 -3.449 -1.926 1.724  H72  MMR 29 
MMR H73  3H7  H 0 1 N N N 14.314 -14.131 46.983 -4.193 -1.073 0.350  H73  MMR 30 
MMR HO6  HO6  H 0 1 N N N 16.549 -12.612 49.426 -4.393 3.641  0.029  HO6  MMR 31 
MMR HN2  HN2  H 0 1 N N N 12.661 -8.941  46.519 1.161  -1.643 1.071  HN2  MMR 32 
MMR H91  1H9  H 0 1 N N N 10.645 -8.269  45.220 0.618  -4.648 1.099  H91  MMR 33 
MMR H92  2H9  H 0 1 N N N 11.521 -9.479  44.223 1.424  -4.875 -0.472 H92  MMR 34 
MMR H93  3H9  H 0 1 N N N 9.769  -9.690  44.557 2.148  -3.805 0.752  H93  MMR 35 
MMR H10  H10  H 0 1 N N N 11.699 -7.953  47.639 2.612  1.380  1.246  H10  MMR 36 
MMR H121 1H12 H 0 0 N N N 12.869 -6.288  49.909 1.832  3.306  -0.108 H121 MMR 37 
MMR H122 2H12 H 0 0 N N N 13.554 -6.628  48.284 3.572  3.436  0.246  H122 MMR 38 
MMR H123 3H12 H 0 0 N N N 12.183 -5.481  48.459 3.028  2.907  -1.364 H123 MMR 39 
MMR H11  H11  H 0 1 N N N 9.701  -7.320  49.840 4.567  0.764  -1.091 H11  MMR 40 
# 
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 
MMR C1  O1   SING N N 1  
MMR C1  C2   SING N N 2  
MMR C1  O5   SING N N 3  
MMR C1  H1   SING N N 4  
MMR C2  N2   SING N N 5  
MMR C2  C3   SING N N 6  
MMR C2  H2   SING N N 7  
MMR C3  O3   SING N N 8  
MMR C3  C4   SING N N 9  
MMR C3  H3   SING N N 10 
MMR C4  C5   SING N N 11 
MMR C4  H41  SING N N 12 
MMR C4  H42  SING N N 13 
MMR C5  O5   SING N N 14 
MMR C5  C6   SING N N 15 
MMR C5  H5   SING N N 16 
MMR C6  O6   SING N N 17 
MMR C6  H61  SING N N 18 
MMR C6  H62  SING N N 19 
MMR C7  O1   SING N N 20 
MMR C7  H71  SING N N 21 
MMR C7  H72  SING N N 22 
MMR C7  H73  SING N N 23 
MMR O3  C10  SING N N 24 
MMR O6  HO6  SING N N 25 
MMR N2  C8   SING N N 26 
MMR N2  HN2  SING N N 27 
MMR C8  C9   SING N N 28 
MMR C8  O8   DOUB N N 29 
MMR C9  H91  SING N N 30 
MMR C9  H92  SING N N 31 
MMR C9  H93  SING N N 32 
MMR C10 C12  SING N N 33 
MMR C10 C11  SING N N 34 
MMR C10 H10  SING N N 35 
MMR C12 H121 SING N N 36 
MMR C12 H122 SING N N 37 
MMR C12 H123 SING N N 38 
MMR C11 O11  DOUB N N 39 
MMR C11 H11  SING N N 40 
# 
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 
MMR SMILES           ACDLabs              10.04 O=CC(OC1CC(OC(OC)C1NC(=O)C)CO)C                                                                                                           
MMR InChI            InChI                1.02b InChI=1/C12H21NO6/c1-7(5-14)18-10-4-9(6-15)19-12(17-3)11(10)13-8(2)16/h5,7,9-12,15H,4,6H2,1-3H3,(H,13,16)/t7-,9+,10+,11-,12-/m1/s1/f/h13H 
MMR InChIKey         InChI                1.02b YIIGNNUSEUJCIJ-SLYDTFORDZ                                                                                                                 
MMR SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1O[C@H](CO)C[C@H](O[C@H](C)C=O)[C@H]1NC(C)=O                                                                                      
MMR SMILES           CACTVS               3.341 CO[CH]1O[CH](CO)C[CH](O[CH](C)C=O)[CH]1NC(C)=O                                                                                            
MMR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C=O)O[C@H]1C[C@H](O[C@H]([C@@H]1NC(=O)C)OC)CO                                                                                      
MMR SMILES           "OpenEye OEToolkits" 1.5.0 CC(C=O)OC1CC(OC(C1NC(=O)C)OC)CO                                                                                                           
# 
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 
MMR "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 2-(acetylamino)-2,4-dideoxy-3-O-[(1R)-1-methyl-2-oxoethyl]-beta-D-xylo-hexopyranoside" 
MMR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R,3R,4S,6S)-6-(hydroxymethyl)-2-methoxy-4-[(2R)-1-oxopropan-2-yl]oxy-oxan-3-yl]ethanamide 
# 
