data_NMU
# 
_chem_comp.id                                    NMU 
_chem_comp.name                                  N-METHYLUREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-22 
_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                        74.082 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NMU 
_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        1ZB0 
_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 
NMU C1   C1   C 0 1 N N N 9.895  25.011 41.698 -0.478 -0.045 0.000  C1   NMU 1  
NMU O2   O2   O 0 1 N N N 10.514 25.718 42.514 -0.415 -1.259 0.000  O2   NMU 2  
NMU N3   N3   N 0 1 N N N 9.368  25.603 40.640 -1.679 0.567  0.000  N3   NMU 3  
NMU N4   N4   N 0 1 N N N 9.734  23.685 41.832 0.653  0.688  0.000  N4   NMU 4  
NMU C5   C5   C 0 1 N N N 10.275 22.912 42.971 1.958  0.023  0.000  C5   NMU 5  
NMU HN31 1HN3 H 0 0 N N N 8.853  25.126 39.928 -1.729 1.536  0.000  HN31 NMU 6  
NMU HN32 2HN3 H 0 0 N N N 9.548  26.587 40.640 -2.492 0.040  0.000  HN32 NMU 7  
NMU HN4  HN4  H 0 1 N N N 9.222  23.195 41.126 0.602  1.657  0.000  HN4  NMU 8  
NMU H51  1H5  H 0 1 N N N 9.573  22.965 43.816 2.748  0.773  0.000  H51  NMU 9  
NMU H52  2H5  H 0 1 N N N 11.245 23.334 43.273 2.048  -0.600 0.890  H52  NMU 10 
NMU H53  3H5  H 0 1 N N N 10.409 21.862 42.671 2.048  -0.600 -0.890 H53  NMU 11 
# 
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 
NMU C1 O2   DOUB N N 1  
NMU C1 N3   SING N N 2  
NMU C1 N4   SING N N 3  
NMU N3 HN31 SING N N 4  
NMU N3 HN32 SING N N 5  
NMU N4 C5   SING N N 6  
NMU N4 HN4  SING N N 7  
NMU C5 H51  SING N N 8  
NMU C5 H52  SING N N 9  
NMU C5 H53  SING N N 10 
# 
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 
NMU SMILES           ACDLabs              10.04 "O=C(N)NC"                                    
NMU SMILES_CANONICAL CACTVS               3.341 "CNC(N)=O"                                    
NMU SMILES           CACTVS               3.341 "CNC(N)=O"                                    
NMU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC(=O)N"                                    
NMU SMILES           "OpenEye OEToolkits" 1.5.0 "CNC(=O)N"                                    
NMU InChI            InChI                1.03  "InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)" 
NMU InChIKey         InChI                1.03  XGEGHDBEHXKFPX-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 
NMU "SYSTEMATIC NAME" ACDLabs              10.04 1-methylurea 
NMU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 methylurea   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NMU "Create component"  2005-04-22 RCSB 
NMU "Modify descriptor" 2011-06-04 RCSB 
#