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 #