data_GRY # _chem_comp.id GRY _chem_comp.name "~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2018-10-05 _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 214.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GRY _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 5QHX _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 GRY N1 N1 N 0 1 Y N N 17.771 21.713 22.379 -2.347 -1.229 0.144 N1 GRY 1 GRY N3 N2 N 0 1 N N N 12.465 16.775 19.645 5.046 0.831 0.042 N3 GRY 2 GRY C4 C1 C 0 1 Y N N 18.318 22.847 21.920 -3.443 -0.491 0.082 C4 GRY 3 GRY C5 C2 C 0 1 N N N 19.578 23.285 22.602 -4.801 -1.130 0.225 C5 GRY 4 GRY C6 C3 C 0 1 Y N N 16.652 21.301 21.768 -1.150 -0.674 0.020 C6 GRY 5 GRY C7 C4 C 0 1 Y N N 15.220 19.264 21.587 1.252 -0.896 0.077 C7 GRY 6 GRY C8 C5 C 0 1 Y N N 14.059 18.853 22.228 2.285 -1.504 -0.624 C8 GRY 7 GRY C10 C6 C 0 1 Y N N 13.385 17.591 20.288 3.773 0.251 0.054 C10 GRY 8 GRY C1 C7 C 0 1 N N N 15.901 23.816 19.187 -1.888 2.904 -0.457 C1 GRY 9 GRY C2 C8 C 0 1 Y N N 16.582 23.082 20.316 -2.061 1.423 -0.241 C2 GRY 10 GRY C3 C9 C 0 1 Y N N 17.747 23.557 20.878 -3.328 0.876 -0.115 C3 GRY 11 GRY N2 N3 N 0 1 N N N 16.136 20.133 22.223 -0.023 -1.476 0.089 N2 GRY 12 GRY C9 C10 C 0 1 Y N N 13.156 18.030 21.591 3.542 -0.932 -0.635 C9 GRY 13 GRY C11 C11 C 0 1 Y N N 14.536 18.026 19.639 2.740 0.857 0.758 C11 GRY 14 GRY C12 C12 C 0 1 Y N N 15.442 18.843 20.282 1.484 0.285 0.770 C12 GRY 15 GRY N4 N4 N 0 1 Y N N 16.038 21.928 20.748 -1.005 0.629 -0.170 N4 GRY 16 GRY H1 H1 H 0 1 N N N 11.710 16.569 20.267 5.768 0.406 -0.447 H1 GRY 17 GRY H2 H2 H 0 1 N N N 12.112 17.244 18.836 5.207 1.657 0.523 H2 GRY 18 GRY H3 H3 H 0 1 N N N 19.838 22.564 23.391 -5.089 -1.140 1.276 H3 GRY 19 GRY H4 H4 H 0 1 N N N 20.395 23.334 21.867 -5.533 -0.559 -0.347 H4 GRY 20 GRY H5 H5 H 0 1 N N N 19.427 24.279 23.048 -4.763 -2.152 -0.152 H5 GRY 21 GRY H6 H6 H 0 1 N N N 13.861 19.182 23.237 2.106 -2.425 -1.159 H6 GRY 22 GRY H7 H7 H 0 1 N N N 15.007 23.257 18.872 -1.885 3.118 -1.526 H7 GRY 23 GRY H8 H8 H 0 1 N N N 15.605 24.819 19.528 -2.710 3.440 0.018 H8 GRY 24 GRY H9 H9 H 0 1 N N N 16.594 23.907 18.338 -0.943 3.227 -0.020 H9 GRY 25 GRY H10 H10 H 0 1 N N N 18.205 24.464 20.513 -4.207 1.501 -0.170 H10 GRY 26 GRY H11 H11 H 0 1 N N N 16.445 19.848 23.130 -0.116 -2.440 0.146 H11 GRY 27 GRY H12 H12 H 0 1 N N N 12.259 17.721 22.108 4.345 -1.406 -1.179 H12 GRY 28 GRY H13 H13 H 0 1 N N N 14.722 17.720 18.620 2.921 1.775 1.297 H13 GRY 29 GRY H14 H14 H 0 1 N N N 16.335 19.160 19.764 0.681 0.756 1.318 H14 GRY 30 # 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 GRY C1 C2 SING N N 1 GRY C11 C12 DOUB Y N 2 GRY C11 C10 SING Y N 3 GRY N3 C10 SING N N 4 GRY C12 C7 SING Y N 5 GRY C10 C9 DOUB Y N 6 GRY C2 N4 DOUB Y N 7 GRY C2 C3 SING Y N 8 GRY N4 C6 SING Y N 9 GRY C3 C4 DOUB Y N 10 GRY C7 N2 SING N N 11 GRY C7 C8 DOUB Y N 12 GRY C9 C8 SING Y N 13 GRY C6 N2 SING N N 14 GRY C6 N1 DOUB Y N 15 GRY C4 N1 SING Y N 16 GRY C4 C5 SING N N 17 GRY N3 H1 SING N N 18 GRY N3 H2 SING N N 19 GRY C5 H3 SING N N 20 GRY C5 H4 SING N N 21 GRY C5 H5 SING N N 22 GRY C8 H6 SING N N 23 GRY C1 H7 SING N N 24 GRY C1 H8 SING N N 25 GRY C1 H9 SING N N 26 GRY C3 H10 SING N N 27 GRY N2 H11 SING N N 28 GRY C9 H12 SING N N 29 GRY C11 H13 SING N N 30 GRY C12 H14 SING N N 31 # 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 GRY InChI InChI 1.03 "InChI=1S/C12H14N4/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)" GRY InChIKey InChI 1.03 SFVBOQCTJBQABR-UHFFFAOYSA-N GRY SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)nc(Nc2ccc(N)cc2)n1" GRY SMILES CACTVS 3.385 "Cc1cc(C)nc(Nc2ccc(N)cc2)n1" GRY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)Nc2ccc(cc2)N)C" GRY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)Nc2ccc(cc2)N)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 GRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GRY "Create component" 2018-06-01 RCSB GRY "Initial release" 2018-10-10 RCSB #