data_OGE # _chem_comp.id OGE _chem_comp.name "1-(5-bromanylpyridin-2-yl)-3-(2-hydroxyethyl)urea" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 Br N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-05 _chem_comp.pdbx_modified_date 2020-06-12 _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 260.088 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OGE _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 6Y8I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OGE C1 C1 C 0 1 N N N 3.453 24.736 7.029 4.818 0.915 0.237 C1 OGE 1 OGE C2 C2 C 0 1 N N N 5.759 25.549 6.766 2.542 0.057 0.091 C2 OGE 2 OGE C3 C3 C 0 1 Y N N 8.253 25.798 6.504 0.292 -0.701 0.049 C3 OGE 3 OGE C4 C4 C 0 1 Y N N 8.349 27.126 6.067 -0.612 -1.754 0.135 C4 OGE 4 OGE C5 C5 C 0 1 Y N N 9.580 27.586 5.638 -1.968 -1.482 0.108 C5 OGE 5 OGE C6 C6 C 0 1 Y N N 10.480 25.428 6.099 -1.422 0.838 -0.085 C6 OGE 6 OGE C7 C7 C 0 1 Y N N 10.651 26.724 5.664 -2.376 -0.159 -0.004 C7 OGE 7 OGE N1 N1 N 0 1 N N N 7.069 25.195 6.950 1.661 -0.963 0.070 N1 OGE 8 OGE N2 N2 N 0 1 Y N N 9.301 24.962 6.519 -0.136 0.547 -0.057 N2 OGE 9 OGE O1 O1 O 0 1 N N N 5.413 26.545 6.137 2.147 1.203 -0.001 O1 OGE 10 OGE O O2 O 0 1 N N N 2.757 23.416 8.966 6.571 -0.404 -0.774 O OGE 11 OGE N N3 N 0 1 N N N 4.877 24.697 7.332 3.860 -0.193 0.214 N OGE 12 OGE C C8 C 0 1 N N N 2.607 24.648 8.273 6.236 0.361 0.385 C OGE 13 OGE BR BR1 BR 0 0 N N N 12.372 27.342 5.162 -4.216 0.274 -0.047 BR OGE 14 OGE H1 H1 H 0 1 N N N 3.226 25.680 6.512 4.743 1.479 -0.692 H1 OGE 15 OGE H2 H2 H 0 1 N N N 3.207 23.889 6.372 4.594 1.571 1.079 H2 OGE 16 OGE H3 H3 H 0 1 N N N 7.484 27.773 6.065 -0.260 -2.772 0.222 H3 OGE 17 OGE H4 H4 H 0 1 N N N 9.698 28.601 5.290 -2.693 -2.279 0.173 H4 OGE 18 OGE H5 H5 H 0 1 N N N 11.332 24.764 6.100 -1.734 1.868 -0.173 H5 OGE 19 OGE H6 H6 H 0 1 N N N 7.203 24.367 7.494 1.980 -1.879 0.069 H6 OGE 20 OGE H7 H7 H 0 1 N N N 2.203 23.417 9.738 7.459 -0.787 -0.750 H7 OGE 21 OGE H8 H8 H 0 1 N N N 5.214 24.016 7.982 4.175 -1.108 0.288 H8 OGE 22 OGE H9 H9 H 0 1 N N N 2.894 25.467 8.949 6.939 1.187 0.491 H9 OGE 23 OGE H10 H10 H 0 1 N N N 1.551 24.762 7.986 6.287 -0.276 1.268 H10 OGE 24 # # 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 OGE BR C7 SING N N 1 OGE C5 C7 DOUB Y N 2 OGE C5 C4 SING Y N 3 OGE C7 C6 SING Y N 4 OGE C4 C3 DOUB Y N 5 OGE C6 N2 DOUB Y N 6 OGE O1 C2 DOUB N N 7 OGE C3 N2 SING Y N 8 OGE C3 N1 SING N N 9 OGE C2 N1 SING N N 10 OGE C2 N SING N N 11 OGE C1 N SING N N 12 OGE C1 C SING N N 13 OGE C O SING N N 14 OGE C1 H1 SING N N 15 OGE C1 H2 SING N N 16 OGE C4 H3 SING N N 17 OGE C5 H4 SING N N 18 OGE C6 H5 SING N N 19 OGE N1 H6 SING N N 20 OGE O H7 SING N N 21 OGE N H8 SING N N 22 OGE C H9 SING N N 23 OGE C H10 SING N N 24 # # 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 OGE InChI InChI 1.03 "InChI=1S/C8H10BrN3O2/c9-6-1-2-7(11-5-6)12-8(14)10-3-4-13/h1-2,5,13H,3-4H2,(H2,10,11,12,14)" OGE InChIKey InChI 1.03 DWHYNYBZZGQFNY-UHFFFAOYSA-N OGE SMILES_CANONICAL CACTVS 3.385 "OCCNC(=O)Nc1ccc(Br)cn1" OGE SMILES CACTVS 3.385 "OCCNC(=O)Nc1ccc(Br)cn1" OGE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1Br)NC(=O)NCCO" OGE SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1Br)NC(=O)NCCO" # _pdbx_chem_comp_identifier.comp_id OGE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-(5-bromanylpyridin-2-yl)-3-(2-hydroxyethyl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OGE "Create component" 2020-03-05 PDBE OGE "Initial release" 2020-06-17 RCSB ##