data_MMU
# 
_chem_comp.id                                    MMU 
_chem_comp.name                                  1,3-dimethylurea 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-10-07 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        88.108 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MMU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3K3G 
_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 
MMU N1   N1   N 0 1 N N N 49.432 -12.405 6.879  -1.167 -0.675 -0.000 N1   MMU 1  
MMU N2   N2   N 0 1 N N N 49.036 -12.407 9.120  1.167  -0.675 -0.000 N2   MMU 2  
MMU CAA  CAA  C 0 1 N N N 50.055 -13.022 5.689  -2.436 0.057  0.000  CAA  MMU 3  
MMU CAB  CAB  C 0 1 N N N 49.228 -13.058 10.434 2.436  0.057  -0.000 CAB  MMU 4  
MMU OAC  OAC  O 0 1 N N N 50.277 -14.027 8.201  0.000  1.214  0.000  OAC  MMU 5  
MMU CAF  CAF  C 0 1 N N N 49.608 -12.992 8.069  -0.000 -0.001 -0.000 CAF  MMU 6  
MMU HN1  HN1  H 0 1 N N N 48.891 -11.568 6.797  -1.167 -1.645 0.004  HN1  MMU 7  
MMU HN2  HN2  H 0 1 N N N 48.502 -11.567 9.025  1.167  -1.645 -0.000 HN2  MMU 8  
MMU HAA  HAA  H 0 1 N N N 49.817 -12.423 4.798  -2.494 0.684  -0.890 HAA  MMU 9  
MMU HAAA HAAA H 0 0 N N N 51.146 -13.060 5.825  -3.264 -0.651 -0.000 HAAA MMU 10 
MMU HAAB HAAB H 0 0 N N N 49.666 -14.043 5.559  -2.494 0.684  0.890  HAAB MMU 11 
MMU HAB  HAB  H 0 1 N N N 48.708 -12.478 11.211 2.494  0.684  -0.890 HAB  MMU 12 
MMU HABA HABA H 0 0 N N N 48.817 -14.078 10.401 2.494  0.684  0.890  HABA MMU 13 
MMU HABB HABB H 0 0 N N N 50.302 -13.103 10.667 3.264  -0.651 -0.000 HABB MMU 14 
# 
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 
MMU N1  CAA  SING N N 1  
MMU N1  CAF  SING N N 2  
MMU N2  CAB  SING N N 3  
MMU N2  CAF  SING N N 4  
MMU OAC CAF  DOUB N N 5  
MMU N1  HN1  SING N N 6  
MMU N2  HN2  SING N N 7  
MMU CAA HAA  SING N N 8  
MMU CAA HAAA SING N N 9  
MMU CAA HAAB SING N N 10 
MMU CAB HAB  SING N N 11 
MMU CAB HABA SING N N 12 
MMU CAB HABB SING N N 13 
# 
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 
MMU SMILES           ACDLabs              11.02 "O=C(NC)NC"                                       
MMU SMILES_CANONICAL CACTVS               3.352 "CNC(=O)NC"                                       
MMU SMILES           CACTVS               3.352 "CNC(=O)NC"                                       
MMU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNC(=O)NC"                                       
MMU SMILES           "OpenEye OEToolkits" 1.7.0 "CNC(=O)NC"                                       
MMU InChI            InChI                1.03  "InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)" 
MMU InChIKey         InChI                1.03  MGJKQDOBUOMPEZ-UHFFFAOYSA-N                       
# 
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 
MMU "SYSTEMATIC NAME" ACDLabs              11.02 1,3-dimethylurea 
MMU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 1,3-dimethylurea 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MMU "Create component"  2009-10-07 RCSB 
MMU "Modify descriptor" 2011-06-04 RCSB 
# 
