data_5Q5
# 
_chem_comp.id                                    5Q5 
_chem_comp.name                                  "1-(2-methylphenyl)thiourea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-09 
_chem_comp.pdbx_modified_date                    2016-04-22 
_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                        166.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5Q5 
_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        5ENB 
_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 
5Q5 N1  N1  N 0 1 N N N -21.515 3.507 -8.572  -3.116 0.972  0.267  N1  5Q5 1  
5Q5 C4  C1  C 0 1 Y N N -25.574 1.805 -7.120  1.776  -1.730 0.414  C4  5Q5 2  
5Q5 C5  C2  C 0 1 Y N N -24.727 1.830 -8.210  0.564  -1.107 0.632  C5  5Q5 3  
5Q5 C6  C3  C 0 1 Y N N -24.335 3.055 -8.748  0.423  0.248  0.359  C6  5Q5 4  
5Q5 C7  C4  C 0 1 N N N -22.074 3.193 -9.747  -1.944 0.320  0.132  C7  5Q5 5  
5Q5 S   S1  S 0 1 N N N -21.146 2.791 -11.096 -1.904 -1.224 -0.606 S   5Q5 6  
5Q5 N   N2  N 0 1 N N N -23.405 3.070 -9.807  -0.804 0.883  0.579  N   5Q5 7  
5Q5 C1  C5  C 0 1 Y N N -24.801 4.263 -8.216  1.502  0.971  -0.131 C1  5Q5 8  
5Q5 C   C6  C 0 1 N N N -24.328 5.595 -8.731  1.353  2.441  -0.427 C   5Q5 9  
5Q5 C3  C7  C 0 1 Y N N -26.051 2.984 -6.585  2.850  -1.007 -0.075 C3  5Q5 10 
5Q5 C2  C8  C 0 1 Y N N -25.676 4.197 -7.134  2.712  0.341  -0.347 C2  5Q5 11 
5Q5 H1  H1  H 0 1 N N N -20.520 3.508 -8.476  -3.937 0.566  -0.054 H1  5Q5 12 
5Q5 H2  H2  H 0 1 N N N -22.093 3.741 -7.790  -3.140 1.845  0.689  H2  5Q5 13 
5Q5 H3  H3  H 0 1 N N N -25.864 0.860 -6.685  1.888  -2.783 0.629  H3  5Q5 14 
5Q5 H4  H4  H 0 1 N N N -24.371 0.907 -8.643  -0.274 -1.672 1.013  H4  5Q5 15 
5Q5 H5  H5  H 0 1 N N N -23.791 2.976 -10.725 -0.835 1.729  1.053  H5  5Q5 16 
5Q5 H6  H6  H 0 1 N N N -25.003 5.941 -9.527  1.605  3.018  0.462  H6  5Q5 17 
5Q5 H7  H7  H 0 1 N N N -24.325 6.326 -7.909  2.024  2.717  -1.241 H7  5Q5 18 
5Q5 H8  H8  H 0 1 N N N -23.309 5.492 -9.133  0.324  2.651  -0.717 H8  5Q5 19 
5Q5 H9  H9  H 0 1 N N N -26.718 2.960 -5.736  3.798  -1.497 -0.240 H9  5Q5 20 
5Q5 H10 H10 H 0 1 N N N -26.070 5.111 -6.715  3.552  0.903  -0.728 H10 5Q5 21 
# 
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 
5Q5 S  C7  DOUB N N 1  
5Q5 N  C7  SING N N 2  
5Q5 N  C6  SING N N 3  
5Q5 C7 N1  SING N N 4  
5Q5 C6 C1  DOUB Y N 5  
5Q5 C6 C5  SING Y N 6  
5Q5 C  C1  SING N N 7  
5Q5 C1 C2  SING Y N 8  
5Q5 C5 C4  DOUB Y N 9  
5Q5 C2 C3  DOUB Y N 10 
5Q5 C4 C3  SING Y N 11 
5Q5 N1 H1  SING N N 12 
5Q5 N1 H2  SING N N 13 
5Q5 C4 H3  SING N N 14 
5Q5 C5 H4  SING N N 15 
5Q5 N  H5  SING N N 16 
5Q5 C  H6  SING N N 17 
5Q5 C  H7  SING N N 18 
5Q5 C  H8  SING N N 19 
5Q5 C3 H9  SING N N 20 
5Q5 C2 H10 SING N N 21 
# 
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 
5Q5 InChI            InChI                1.03  "InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)" 
5Q5 InChIKey         InChI                1.03  ACLZYRNSDLQOIA-UHFFFAOYSA-N                                           
5Q5 SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1NC(N)=S"                                                    
5Q5 SMILES           CACTVS               3.385 "Cc1ccccc1NC(N)=S"                                                    
5Q5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1NC(=S)N"                                                    
5Q5 SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1NC(=S)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 
5Q5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-(2-methylphenyl)thiourea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5Q5 "Create component" 2015-11-09 EBI  
5Q5 "Initial release"  2016-04-27 RCSB 
# 
