data_JGA # _chem_comp.id JGA _chem_comp.name "N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-10 _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 169.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JGA _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 5QDP _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 JGA C01 C1 C 0 1 N N N -60.366 24.768 -15.795 5.017 -0.012 0.001 C01 JGA 1 JGA C02 C2 C 0 1 N N N -59.392 24.973 -16.904 3.631 -0.658 -0.001 C02 JGA 2 JGA N03 N1 N 0 1 N N N -58.371 25.847 -16.441 2.605 0.387 0.001 N03 JGA 3 JGA C04 C3 C 0 1 N N N -57.522 25.511 -15.420 1.300 0.051 -0.000 C04 JGA 4 JGA O05 O1 O 0 1 N N N -57.670 24.454 -14.934 0.974 -1.120 -0.003 O05 JGA 5 JGA N06 N2 N 0 1 N N N -56.550 26.330 -14.927 0.356 1.013 0.001 N06 JGA 6 JGA C07 C4 C 0 1 Y N N -55.711 25.954 -13.952 -0.995 0.665 -0.000 C07 JGA 7 JGA C08 C5 C 0 1 Y N N -54.801 26.787 -13.198 -1.537 -0.647 0.003 C08 JGA 8 JGA C09 C6 C 0 1 Y N N -54.143 26.022 -12.320 -2.875 -0.448 0.000 C09 JGA 9 JGA O10 O2 O 0 1 Y N N -54.624 24.826 -12.483 -3.064 0.880 -0.004 O10 JGA 10 JGA N11 N3 N 0 1 Y N N -55.575 24.767 -13.464 -2.016 1.482 0.002 N11 JGA 11 JGA C12 C7 C 0 1 N N N -53.166 26.435 -11.373 -3.944 -1.510 0.001 C12 JGA 12 JGA H012 H1 H 0 0 N N N -61.168 24.093 -16.130 5.129 0.605 0.892 H012 JGA 13 JGA H013 H2 H 0 0 N N N -59.850 24.323 -14.931 5.781 -0.790 -0.001 H013 JGA 14 JGA H011 H3 H 0 0 N N N -60.800 25.736 -15.504 5.130 0.609 -0.888 H011 JGA 15 JGA H022 H4 H 0 0 N N N -59.902 25.421 -17.770 3.519 -1.276 -0.892 H022 JGA 16 JGA H021 H5 H 0 0 N N N -58.952 24.008 -17.197 3.518 -1.279 0.888 H021 JGA 17 JGA H031 H6 H 0 0 N N N -58.269 26.741 -16.877 2.865 1.322 0.003 H031 JGA 18 JGA H061 H7 H 0 0 N N N -56.459 27.250 -15.309 0.616 1.948 0.003 H061 JGA 19 JGA H081 H8 H 0 0 N N N -54.673 27.852 -13.323 -1.005 -1.587 0.006 H081 JGA 20 JGA H123 H9 H 0 0 N N N -52.854 25.572 -10.767 -4.203 -1.763 1.029 H123 JGA 21 JGA H121 H10 H 0 0 N N N -52.293 26.846 -11.902 -4.828 -1.136 -0.515 H121 JGA 22 JGA H122 H11 H 0 0 N N N -53.594 27.208 -10.718 -3.573 -2.399 -0.509 H122 JGA 23 # 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 JGA C02 N03 SING N N 1 JGA C02 C01 SING N N 2 JGA N03 C04 SING N N 3 JGA C04 O05 DOUB N N 4 JGA C04 N06 SING N N 5 JGA N06 C07 SING N N 6 JGA C07 N11 DOUB Y N 7 JGA C07 C08 SING Y N 8 JGA N11 O10 SING Y N 9 JGA C08 C09 DOUB Y N 10 JGA O10 C09 SING Y N 11 JGA C09 C12 SING N N 12 JGA C01 H012 SING N N 13 JGA C01 H013 SING N N 14 JGA C01 H011 SING N N 15 JGA C02 H022 SING N N 16 JGA C02 H021 SING N N 17 JGA N03 H031 SING N N 18 JGA N06 H061 SING N N 19 JGA C08 H081 SING N N 20 JGA C12 H123 SING N N 21 JGA C12 H121 SING N N 22 JGA C12 H122 SING N N 23 # 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 JGA SMILES ACDLabs 12.01 "CCNC(=O)Nc1noc(c1)C" JGA InChI InChI 1.03 "InChI=1S/C7H11N3O2/c1-3-8-7(11)9-6-4-5(2)12-10-6/h4H,3H2,1-2H3,(H2,8,9,10,11)" JGA InChIKey InChI 1.03 OLTOJZGRSVNYRB-UHFFFAOYSA-N JGA SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cc(C)on1" JGA SMILES CACTVS 3.385 "CCNC(=O)Nc1cc(C)on1" JGA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc(on1)C" JGA SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc(on1)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 JGA "SYSTEMATIC NAME" ACDLabs 12.01 "N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea" JGA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-3-(5-methyl-1,2-oxazol-3-yl)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 JGA "Create component" 2018-09-10 RCSB JGA "Initial release" 2018-10-10 RCSB #