data_GOE # _chem_comp.id GOE _chem_comp.name "1-(6-methylpyridin-2-yl)-3-propyl-urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-29 _chem_comp.pdbx_modified_date 2019-02-22 _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 193.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GOE _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 6HRY _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 GOE C4 C1 C 0 1 Y N N -22.407 15.434 -13.079 3.962 0.059 -0.079 C4 GOE 1 GOE C5 C2 C 0 1 Y N N -21.424 14.476 -12.907 2.910 0.951 -0.013 C5 GOE 2 GOE C6 C3 C 0 1 N N N -21.813 13.042 -12.619 3.189 2.432 -0.007 C6 GOE 3 GOE C7 C4 C 0 1 N N N -17.321 15.466 -13.444 -0.948 -0.258 0.071 C7 GOE 4 GOE C8 C5 C 0 1 N N N -16.379 13.190 -13.483 -3.308 0.342 -0.007 C8 GOE 5 GOE C9 C6 C 0 1 N N N -16.752 12.194 -14.588 -4.662 -0.368 -0.054 C9 GOE 6 GOE C10 C7 C 0 1 N N N -15.736 11.068 -14.656 -5.783 0.674 -0.089 C10 GOE 7 GOE N1 N1 N 0 1 N N N -18.322 16.363 -13.306 0.039 -1.175 0.101 N1 GOE 8 GOE N2 N2 N 0 1 Y N N -20.102 14.811 -12.975 1.663 0.523 0.043 N2 GOE 9 GOE C3 C8 C 0 1 Y N N -21.998 16.752 -13.335 3.698 -1.304 -0.090 C3 GOE 10 GOE N3 N3 N 0 1 N N N -17.483 14.117 -13.320 -2.235 -0.655 0.026 N3 GOE 11 GOE C1 C9 C 0 1 Y N N -19.662 16.064 -13.247 1.371 -0.768 0.040 C1 GOE 12 GOE C2 C10 C 0 1 Y N N -20.622 17.052 -13.418 2.380 -1.722 -0.034 C2 GOE 13 GOE O1 O1 O 0 1 N N N -16.191 15.882 -13.701 -0.677 0.927 0.083 O1 GOE 14 GOE H1 H1 H 0 1 N N N -23.454 15.176 -13.018 4.979 0.418 -0.126 H1 GOE 15 GOE H2 H2 H 0 1 N N N -20.905 12.433 -12.497 3.205 2.803 -1.032 H2 GOE 16 GOE H3 H3 H 0 1 N N N -22.408 13.002 -11.695 2.409 2.946 0.554 H3 GOE 17 GOE H4 H4 H 0 1 N N N -22.409 12.649 -13.456 4.156 2.617 0.461 H4 GOE 18 GOE H5 H5 H 0 1 N N N -16.202 12.652 -12.540 -3.195 0.968 -0.892 H5 GOE 19 GOE H6 H6 H 0 1 N N N -15.470 13.740 -13.768 -3.254 0.964 0.887 H6 GOE 20 GOE H7 H7 H 0 1 N N N -16.776 12.718 -15.555 -4.716 -0.989 -0.948 H7 GOE 21 GOE H8 H8 H 0 1 N N N -17.745 11.772 -14.375 -4.776 -0.993 0.831 H8 GOE 22 GOE H9 H9 H 0 1 N N N -16.020 10.365 -15.453 -6.748 0.168 -0.123 H9 GOE 23 GOE H10 H10 H 0 1 N N N -14.741 11.485 -14.872 -5.729 1.295 0.805 H10 GOE 24 GOE H11 H11 H 0 1 N N N -15.711 10.539 -13.692 -5.670 1.300 -0.974 H11 GOE 25 GOE H12 H12 H 0 1 N N N -18.066 17.327 -13.241 -0.177 -2.118 0.166 H12 GOE 26 GOE H13 H13 H 0 1 N N N -22.733 17.532 -13.468 4.503 -2.022 -0.141 H13 GOE 27 GOE H14 H14 H 0 1 N N N -18.392 13.756 -13.110 -2.451 -1.600 0.017 H14 GOE 28 GOE H15 H15 H 0 1 N N N -20.311 18.067 -13.618 2.139 -2.774 -0.041 H15 GOE 29 # # 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 GOE C10 C9 SING N N 1 GOE C9 C8 SING N N 2 GOE O1 C7 DOUB N N 3 GOE C8 N3 SING N N 4 GOE C7 N3 SING N N 5 GOE C7 N1 SING N N 6 GOE C2 C3 DOUB Y N 7 GOE C2 C1 SING Y N 8 GOE C3 C4 SING Y N 9 GOE N1 C1 SING N N 10 GOE C1 N2 DOUB Y N 11 GOE C4 C5 DOUB Y N 12 GOE N2 C5 SING Y N 13 GOE C5 C6 SING N N 14 GOE C4 H1 SING N N 15 GOE C6 H2 SING N N 16 GOE C6 H3 SING N N 17 GOE C6 H4 SING N N 18 GOE C8 H5 SING N N 19 GOE C8 H6 SING N N 20 GOE C9 H7 SING N N 21 GOE C9 H8 SING N N 22 GOE C10 H9 SING N N 23 GOE C10 H10 SING N N 24 GOE C10 H11 SING N N 25 GOE N1 H12 SING N N 26 GOE C3 H13 SING N N 27 GOE N3 H14 SING N N 28 GOE C2 H15 SING N N 29 # # 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 GOE InChI InChI 1.03 "InChI=1S/C10H15N3O/c1-3-7-11-10(14)13-9-6-4-5-8(2)12-9/h4-6H,3,7H2,1-2H3,(H2,11,12,13,14)" GOE InChIKey InChI 1.03 AVNDEIYLNKRJSM-UHFFFAOYSA-N GOE SMILES_CANONICAL CACTVS 3.385 "CCCNC(=O)Nc1cccc(C)n1" GOE SMILES CACTVS 3.385 "CCCNC(=O)Nc1cccc(C)n1" GOE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCNC(=O)Nc1cccc(n1)C" GOE SMILES "OpenEye OEToolkits" 2.0.6 "CCCNC(=O)Nc1cccc(n1)C" # _pdbx_chem_comp_identifier.comp_id GOE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-(6-methylpyridin-2-yl)-3-propyl-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 GOE "Create component" 2018-09-29 EBI GOE "Initial release" 2019-02-27 RCSB ##