data_5LU # _chem_comp.id 5LU _chem_comp.name Prochloraz _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 Cl3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 376.665 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5LU _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 5EAG _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 5LU C11 C1 C 0 1 N N N 23.787 10.685 13.447 -3.091 -0.569 -1.411 C11 5LU 1 5LU C14 C2 C 0 1 N N N 25.006 10.352 12.623 -4.345 -1.429 -1.578 C14 5LU 2 5LU N1 N1 N 0 1 Y N N 24.723 12.738 16.457 -3.229 0.653 1.057 N1 5LU 3 5LU C2 C3 C 0 1 Y N N 24.030 13.437 17.420 -4.398 0.911 0.382 C2 5LU 4 5LU C3 C4 C 0 1 Y N N 24.921 13.694 18.405 -4.835 2.110 0.805 C3 5LU 5 5LU N4 N2 N 0 1 Y N N 26.155 13.174 18.100 -3.965 2.580 1.712 N4 5LU 6 5LU C5 C5 C 0 1 Y N N 26.000 12.598 16.931 -2.999 1.720 1.874 C5 5LU 7 5LU C8 C6 C 0 1 N N N 24.230 12.364 15.188 -2.459 -0.447 0.939 C8 5LU 8 5LU O9 O1 O 0 1 N N N 23.791 13.265 14.505 -1.891 -0.898 1.913 O9 5LU 9 5LU N10 N3 N 0 1 N N N 24.198 11.070 14.791 -2.321 -1.047 -0.260 N10 5LU 10 5LU C17 C7 C 0 1 N N N 26.158 11.329 12.829 -5.095 -0.997 -2.840 C17 5LU 11 5LU C21 C8 C 0 1 N N N 24.415 9.956 15.714 -1.401 -2.177 -0.412 C21 5LU 12 5LU C24 C9 C 0 1 N N N 23.111 9.322 16.087 -0.015 -1.657 -0.798 C24 5LU 13 5LU O27 O2 O 0 1 N N N 22.249 10.425 16.369 0.518 -0.877 0.274 O27 5LU 14 5LU C28 C10 C 0 1 Y N N 18.472 9.554 17.760 4.266 0.761 -0.280 C28 5LU 15 5LU C29 C11 C 0 1 Y N N 18.644 9.730 16.403 3.139 1.471 -0.655 C29 5LU 16 5LU C30 C12 C 0 1 Y N N 19.914 9.995 15.930 1.883 0.924 -0.471 C30 5LU 17 5LU C31 C13 C 0 1 Y N N 20.996 10.063 16.789 1.753 -0.338 0.091 C31 5LU 18 5LU C32 C14 C 0 1 Y N N 20.796 9.813 18.127 2.884 -1.048 0.467 C32 5LU 19 5LU C33 C15 C 0 1 Y N N 19.538 9.556 18.632 4.139 -0.499 0.276 C33 5LU 20 5LU CL1 CL1 CL 0 0 N N N 16.857 9.491 18.409 5.842 1.450 -0.513 CL1 5LU 21 5LU CL2 CL2 CL 0 0 N N N 20.142 10.297 14.238 0.470 1.816 -0.941 CL2 5LU 22 5LU CL3 CL3 CL 0 0 N N N 22.151 9.832 19.207 2.725 -2.627 1.170 CL3 5LU 23 5LU H1 H1 H 0 1 N N N 23.244 11.518 12.977 -2.480 -0.639 -2.311 H1 5LU 24 5LU H2 H2 H 0 1 N N N 23.131 9.804 13.503 -3.381 0.469 -1.249 H2 5LU 25 5LU H3 H3 H 0 1 N N N 24.723 10.365 11.560 -4.058 -2.477 -1.667 H3 5LU 26 5LU H4 H4 H 0 1 N N N 25.349 9.344 12.899 -4.991 -1.302 -0.710 H4 5LU 27 5LU H5 H5 H 0 1 N N N 22.989 13.722 17.394 -4.874 0.273 -0.348 H5 5LU 28 5LU H6 H6 H 0 1 N N N 24.692 14.236 19.311 -5.733 2.610 0.471 H6 5LU 29 5LU H7 H7 H 0 1 N N N 26.786 12.076 16.406 -2.158 1.834 2.542 H7 5LU 30 5LU H8 H8 H 0 1 N N N 27.010 11.029 12.202 -5.989 -1.610 -2.959 H8 5LU 31 5LU H9 H9 H 0 1 N N N 25.834 12.342 12.548 -5.382 0.051 -2.751 H9 5LU 32 5LU H10 H10 H 0 1 N N N 26.461 11.321 13.887 -4.449 -1.124 -3.708 H10 5LU 33 5LU H11 H11 H 0 1 N N N 25.057 9.205 15.230 -1.335 -2.721 0.530 H11 5LU 34 5LU H12 H12 H 0 1 N N N 24.909 10.330 16.623 -1.769 -2.843 -1.192 H12 5LU 35 5LU H13 H13 H 0 1 N N N 22.717 8.723 15.253 0.647 -2.500 -0.998 H13 5LU 36 5LU H14 H14 H 0 1 N N N 23.229 8.683 16.974 -0.095 -1.038 -1.692 H14 5LU 37 5LU H15 H15 H 0 1 N N N 17.805 9.662 15.726 3.241 2.454 -1.092 H15 5LU 38 5LU H16 H16 H 0 1 N N N 19.393 9.361 19.684 5.020 -1.054 0.564 H16 5LU 39 # # 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 5LU C14 C17 SING N N 1 5LU C14 C11 SING N N 2 5LU C11 N10 SING N N 3 5LU CL2 C30 SING N N 4 5LU O9 C8 DOUB N N 5 5LU N10 C8 SING N N 6 5LU N10 C21 SING N N 7 5LU C8 N1 SING N N 8 5LU C21 C24 SING N N 9 5LU C30 C29 DOUB Y N 10 5LU C30 C31 SING Y N 11 5LU C24 O27 SING N N 12 5LU O27 C31 SING N N 13 5LU C29 C28 SING Y N 14 5LU N1 C5 SING Y N 15 5LU N1 C2 SING Y N 16 5LU C31 C32 DOUB Y N 17 5LU C5 N4 DOUB Y N 18 5LU C2 C3 DOUB Y N 19 5LU C28 CL1 SING N N 20 5LU C28 C33 DOUB Y N 21 5LU N4 C3 SING Y N 22 5LU C32 C33 SING Y N 23 5LU C32 CL3 SING N N 24 5LU C11 H1 SING N N 25 5LU C11 H2 SING N N 26 5LU C14 H3 SING N N 27 5LU C14 H4 SING N N 28 5LU C2 H5 SING N N 29 5LU C3 H6 SING N N 30 5LU C5 H7 SING N N 31 5LU C17 H8 SING N N 32 5LU C17 H9 SING N N 33 5LU C17 H10 SING N N 34 5LU C21 H11 SING N N 35 5LU C21 H12 SING N N 36 5LU C24 H13 SING N N 37 5LU C24 H14 SING N N 38 5LU C29 H15 SING N N 39 5LU C33 H16 SING N N 40 # # 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 5LU InChI InChI 1.03 "InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3" 5LU InChIKey InChI 1.03 TVLSRXXIMLFWEO-UHFFFAOYSA-N 5LU SMILES_CANONICAL CACTVS 3.385 "CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n2ccnc2" 5LU SMILES CACTVS 3.385 "CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n2ccnc2" 5LU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2" 5LU SMILES "OpenEye OEToolkits" 2.0.4 "CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2" # _pdbx_chem_comp_identifier.comp_id 5LU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5LU "Create component" 2015-10-21 RCSB 5LU "Initial release" 2016-02-10 RCSB 5LU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5LU _pdbx_chem_comp_synonyms.name "~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##