data_5LZ # _chem_comp.id 5LZ _chem_comp.name "1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 Cl2 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Difenoconazole _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 406.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5LZ _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 5EAH _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 5LZ C4 C1 C 0 1 Y N N 26.082 11.190 14.306 0.858 2.265 -0.111 C4 5LZ 1 5LZ C5 C2 C 0 1 Y N N 25.726 11.905 13.176 1.702 1.516 0.697 C5 5LZ 2 5LZ C6 C3 C 0 1 Y N N 24.470 12.481 13.085 1.230 0.367 1.314 C6 5LZ 3 5LZ C3 C4 C 0 1 Y N N 25.170 11.034 15.331 -0.450 1.865 -0.300 C3 5LZ 4 5LZ C7 C5 C 0 1 Y N N 23.577 12.332 14.128 -0.081 -0.030 1.122 C7 5LZ 5 5LZ O8 O1 O 0 1 N N N 26.565 12.098 12.074 2.990 1.909 0.884 O8 5LZ 6 5LZ C9 C6 C 0 1 Y N N 27.536 11.159 11.713 3.976 1.130 0.366 C9 5LZ 7 5LZ C10 C7 C 0 1 Y N N 28.745 11.660 11.259 5.305 1.416 0.643 C10 5LZ 8 5LZ C11 C8 C 0 1 Y N N 29.774 10.793 10.944 6.305 0.619 0.120 C11 5LZ 9 5LZ C12 C9 C 0 1 Y N N 23.902 11.595 15.269 -0.918 0.716 0.311 C12 5LZ 10 5LZ C13 C10 C 0 1 Y N N 29.581 9.438 11.087 5.982 -0.463 -0.679 C13 5LZ 11 5LZ C14 C11 C 0 1 Y N N 28.377 8.925 11.514 4.657 -0.750 -0.956 C14 5LZ 12 5LZ C15 C12 C 0 1 N N S 22.957 11.393 16.413 -2.346 0.281 0.103 C15 5LZ 13 5LZ O16 O2 O 0 1 N N N 23.346 10.248 17.163 -3.025 0.231 1.369 O16 5LZ 14 5LZ O17 O3 O 0 1 N N N 21.629 11.145 15.961 -2.371 -1.026 -0.487 O17 5LZ 15 5LZ C18 C13 C 0 1 Y N N 27.346 9.791 11.823 3.654 0.044 -0.435 C18 5LZ 16 5LZ CL1 CL1 CL 0 0 N N N 30.897 8.351 10.750 7.241 -1.462 -1.335 CL1 5LZ 17 5LZ CL2 CL2 CL 0 0 N N N 22.049 13.134 13.980 -0.673 -1.468 1.892 CL2 5LZ 18 5LZ C22 C14 C 0 1 N N N 22.278 9.301 17.155 -3.926 -0.897 1.262 C22 5LZ 19 5LZ C23 C15 C 0 1 N N R 21.427 9.717 15.977 -3.088 -1.890 0.418 C23 5LZ 20 5LZ C25 C16 C 0 1 N N N 22.860 12.636 17.335 -3.055 1.273 -0.822 C25 5LZ 21 5LZ N28 N1 N 0 1 Y N N 24.220 12.990 17.715 -4.443 0.847 -1.022 N28 5LZ 22 5LZ N29 N2 N 0 1 Y N N 24.849 14.055 17.158 -4.881 -0.406 -1.480 N29 5LZ 23 5LZ C30 C17 C 0 1 Y N N 26.045 13.980 17.696 -6.187 -0.361 -1.510 C30 5LZ 24 5LZ N31 N3 N 0 1 Y N N 26.228 12.956 18.557 -6.589 0.841 -1.100 N31 5LZ 25 5LZ C32 C18 C 0 1 Y N N 25.053 12.365 18.541 -5.549 1.577 -0.798 C32 5LZ 26 5LZ C40 C19 C 0 1 N N N 19.957 9.463 16.175 -3.998 -2.846 -0.355 C40 5LZ 27 5LZ H1 H1 H 0 1 N N N 27.068 10.756 14.386 1.222 3.163 -0.588 H1 5LZ 28 5LZ H2 H2 H 0 1 N N N 24.191 13.042 12.205 1.885 -0.217 1.943 H2 5LZ 29 5LZ H3 H3 H 0 1 N N N 25.450 10.461 16.203 -1.109 2.450 -0.925 H3 5LZ 30 5LZ H4 H4 H 0 1 N N N 28.883 12.726 11.151 5.557 2.261 1.266 H4 5LZ 31 5LZ H5 H5 H 0 1 N N N 30.720 11.175 10.589 7.340 0.842 0.335 H5 5LZ 32 5LZ H6 H6 H 0 1 N N N 28.240 7.858 11.606 4.407 -1.596 -1.580 H6 5LZ 33 5LZ H7 H7 H 0 1 N N N 26.393 9.402 12.150 2.620 -0.183 -0.648 H7 5LZ 34 5LZ H8 H8 H 0 1 N N N 21.702 9.353 18.091 -4.150 -1.312 2.244 H8 5LZ 35 5LZ H9 H9 H 0 1 N N N 22.663 8.280 17.018 -4.841 -0.618 0.740 H9 5LZ 36 5LZ H10 H10 H 0 1 N N N 21.785 9.243 15.051 -2.394 -2.446 1.049 H10 5LZ 37 5LZ H11 H11 H 0 1 N N N 22.389 13.471 16.796 -3.041 2.265 -0.371 H11 5LZ 38 5LZ H12 H12 H 0 1 N N N 22.267 12.397 18.230 -2.543 1.303 -1.783 H12 5LZ 39 5LZ H13 H13 H 0 1 N N N 26.827 14.688 17.466 -6.836 -1.168 -1.818 H13 5LZ 40 5LZ H14 H14 H 0 1 N N N 24.799 11.490 19.121 -5.576 2.593 -0.435 H14 5LZ 41 5LZ H15 H15 H 0 1 N N N 19.771 8.379 16.192 -3.393 -3.477 -1.006 H15 5LZ 42 5LZ H16 H16 H 0 1 N N N 19.634 9.905 17.129 -4.548 -3.472 0.348 H16 5LZ 43 5LZ H17 H17 H 0 1 N N N 19.392 9.919 15.349 -4.701 -2.271 -0.957 H17 5LZ 44 # # 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 5LZ CL1 C13 SING N N 1 5LZ C11 C13 DOUB Y N 2 5LZ C11 C10 SING Y N 3 5LZ C13 C14 SING Y N 4 5LZ C10 C9 DOUB Y N 5 5LZ C14 C18 DOUB Y N 6 5LZ C9 C18 SING Y N 7 5LZ C9 O8 SING N N 8 5LZ O8 C5 SING N N 9 5LZ C6 C5 DOUB Y N 10 5LZ C6 C7 SING Y N 11 5LZ C5 C4 SING Y N 12 5LZ CL2 C7 SING N N 13 5LZ C7 C12 DOUB Y N 14 5LZ C4 C3 DOUB Y N 15 5LZ C12 C3 SING Y N 16 5LZ C12 C15 SING N N 17 5LZ O17 C23 SING N N 18 5LZ O17 C15 SING N N 19 5LZ C23 C40 SING N N 20 5LZ C23 C22 SING N N 21 5LZ C15 O16 SING N N 22 5LZ C15 C25 SING N N 23 5LZ C22 O16 SING N N 24 5LZ N29 C30 DOUB Y N 25 5LZ N29 N28 SING Y N 26 5LZ C25 N28 SING N N 27 5LZ C30 N31 SING Y N 28 5LZ N28 C32 SING Y N 29 5LZ C32 N31 DOUB Y N 30 5LZ C4 H1 SING N N 31 5LZ C6 H2 SING N N 32 5LZ C3 H3 SING N N 33 5LZ C10 H4 SING N N 34 5LZ C11 H5 SING N N 35 5LZ C14 H6 SING N N 36 5LZ C18 H7 SING N N 37 5LZ C22 H8 SING N N 38 5LZ C22 H9 SING N N 39 5LZ C23 H10 SING N N 40 5LZ C25 H11 SING N N 41 5LZ C25 H12 SING N N 42 5LZ C30 H13 SING N N 43 5LZ C32 H14 SING N N 44 5LZ C40 H15 SING N N 45 5LZ C40 H16 SING N N 46 5LZ C40 H17 SING N N 47 # # 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 5LZ InChI InChI 1.03 "InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19-/m1/s1" 5LZ InChIKey InChI 1.03 BQYJATMQXGBDHF-BFUOFWGJSA-N 5LZ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CO[C@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl" 5LZ SMILES CACTVS 3.385 "C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl" 5LZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1CO[C@@](O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl" 5LZ SMILES "OpenEye OEToolkits" 2.0.4 "CC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl" # _pdbx_chem_comp_identifier.comp_id 5LZ _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 "1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5LZ "Create component" 2015-10-21 RCSB 5LZ "Initial release" 2016-02-10 RCSB 5LZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5LZ _pdbx_chem_comp_synonyms.name Difenoconazole _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##