data_6HQ
# 
_chem_comp.id                                    6HQ 
_chem_comp.name                                  1,5,5-trimethylimidazolidine-2,4-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-12 
_chem_comp.pdbx_modified_date                    2016-05-20 
_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                        142.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6HQ 
_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        5JAH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
6HQ C1  C1  C 0 1 N N N 29.105 1.458 -2.082 -1.774 1.670  -0.005 C1  6HQ 1  
6HQ C3  C2  C 0 1 N N N 28.086 3.695 -1.865 -1.151 -0.763 0.002  C3  6HQ 2  
6HQ C6  C3  C 0 1 N N N 25.843 3.234 -1.846 1.070  -0.827 0.001  C6  6HQ 3  
6HQ C8  C4  C 0 1 N N N 26.574 1.898 -2.041 0.635  0.625  0.002  C8  6HQ 4  
6HQ C10 C5  C 0 1 N N N 26.279 0.962 -0.883 1.133  1.339  1.259  C10 6HQ 5  
6HQ N2  N1  N 0 1 N N N 27.963 2.355 -2.023 -0.836 0.545  -0.000 N2  6HQ 6  
6HQ O4  O1  O 0 1 N N N 29.114 4.344 -1.847 -2.291 -1.184 0.002  O4  6HQ 7  
6HQ N5  N2  N 0 1 N N N 26.798 4.197 -1.729 -0.068 -1.549 -0.000 N5  6HQ 8  
6HQ O7  O2  O 0 1 N N N 24.646 3.404 -1.802 2.206  -1.251 -0.001 O7  6HQ 9  
6HQ C9  C6  C 0 1 N N N 26.189 1.277 -3.385 1.137  1.334  -1.258 C9  6HQ 10 
6HQ H11 H1  H 0 1 N N N 30.035 2.045 -2.054 -2.005 1.947  -1.033 H11 6HQ 11 
6HQ H13 H2  H 0 1 N N N 29.078 0.773 -1.222 -2.691 1.381  0.509  H13 6HQ 12 
6HQ H12 H3  H 0 1 N N N 29.067 0.877 -3.015 -1.323 2.521  0.507  H12 6HQ 13 
6HQ H19 H4  H 0 1 N N N 26.569 1.444 0.062  0.808  0.790  2.142  H19 6HQ 14 
6HQ H18 H5  H 0 1 N N N 25.203 0.732 -0.862 2.222  1.388  1.242  H18 6HQ 15 
6HQ H20 H6  H 0 1 N N N 26.850 0.031 -1.010 0.725  2.349  1.289  H20 6HQ 16 
6HQ H14 H7  H 0 1 N N N 26.594 5.162 -1.563 -0.098 -2.519 -0.002 H14 6HQ 17 
6HQ H15 H8  H 0 1 N N N 25.139 0.949 -3.351 0.729  2.344  -1.293 H15 6HQ 18 
6HQ H16 H9  H 0 1 N N N 26.314 2.024 -4.183 2.226  1.383  -1.237 H16 6HQ 19 
6HQ H17 H10 H 0 1 N N N 26.837 0.411 -3.588 0.814  0.780  -2.139 H17 6HQ 20 
# 
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 
6HQ C9  C8  SING N N 1  
6HQ C1  N2  SING N N 2  
6HQ C8  N2  SING N N 3  
6HQ C8  C6  SING N N 4  
6HQ C8  C10 SING N N 5  
6HQ N2  C3  SING N N 6  
6HQ C3  O4  DOUB N N 7  
6HQ C3  N5  SING N N 8  
6HQ C6  O7  DOUB N N 9  
6HQ C6  N5  SING N N 10 
6HQ C1  H11 SING N N 11 
6HQ C1  H13 SING N N 12 
6HQ C1  H12 SING N N 13 
6HQ C10 H19 SING N N 14 
6HQ C10 H18 SING N N 15 
6HQ C10 H20 SING N N 16 
6HQ N5  H14 SING N N 17 
6HQ C9  H15 SING N N 18 
6HQ C9  H16 SING N N 19 
6HQ C9  H17 SING N N 20 
# 
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 
6HQ SMILES           ACDLabs              12.01 "CN1C(=O)NC(=O)C1(C)C"                                         
6HQ InChI            InChI                1.03  "InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10)" 
6HQ InChIKey         InChI                1.03  ZNYIPTYJBRGSSL-UHFFFAOYSA-N                                    
6HQ SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)NC(=O)C1(C)C"                                         
6HQ SMILES           CACTVS               3.385 "CN1C(=O)NC(=O)C1(C)C"                                         
6HQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1(C(=O)NC(=O)N1C)C"                                         
6HQ SMILES           "OpenEye OEToolkits" 2.0.4 "CC1(C(=O)NC(=O)N1C)C"                                         
# 
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 
6HQ "SYSTEMATIC NAME" ACDLabs              12.01 1,5,5-trimethylimidazolidine-2,4-dione 
6HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 1,5,5-trimethylimidazolidine-2,4-dione 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6HQ "Create component" 2016-04-12 EBI  
6HQ "Initial release"  2016-05-25 RCSB 
# 
