data_ECL # _chem_comp.id ECL _chem_comp.name "1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms R-Econazole _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-16 _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 381.684 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ECL _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 3JUS _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 ECL C1 C1 C 0 1 Y N N 41.828 7.249 50.060 -2.598 -0.138 -0.542 C1 ECL 1 ECL N1 N1 N 0 1 Y N N 40.707 3.364 51.815 0.023 2.879 0.739 N1 ECL 2 ECL C2 C2 C 0 1 Y N N 42.374 8.454 49.630 -3.465 0.180 0.487 C2 ECL 3 ECL CL2 CL2 CL 0 0 N N N 43.169 7.671 45.704 -6.343 -2.559 0.073 CL2 ECL 4 ECL C3 C3 C 0 1 Y N N 39.535 3.891 51.432 -1.233 2.868 1.236 C3 ECL 5 ECL CL4 CL4 CL 0 0 N N N 45.691 7.008 57.126 5.505 -3.092 0.539 CL4 ECL 6 ECL C5 C5 C 0 1 Y N N 44.779 6.353 54.589 2.962 -2.245 0.915 C5 ECL 7 ECL C6 C6 C 0 1 Y N N 40.036 2.334 49.980 -1.031 4.659 0.049 C6 ECL 8 ECL C7 C7 C 0 1 Y N N 41.032 2.403 50.933 0.151 4.016 -0.013 C7 ECL 9 ECL C8 C8 C 0 1 N N N 41.375 7.046 51.483 -1.343 0.671 -0.746 C8 ECL 10 ECL CL8 CL8 CL 0 0 N N N 40.557 5.549 56.123 3.571 1.559 -1.414 CL8 ECL 11 ECL C9 C9 C 0 1 Y N N 42.109 6.325 47.855 -4.027 -1.947 -1.189 C9 ECL 12 ECL C10 C10 C 0 1 Y N N 41.701 6.185 49.173 -2.879 -1.201 -1.380 C10 ECL 13 ECL C11 C11 C 0 1 Y N N 42.649 7.525 47.419 -4.901 -1.623 -0.167 C11 ECL 14 ECL C13 C13 C 0 1 Y N N 42.782 8.591 48.306 -4.616 -0.562 0.675 C13 ECL 15 ECL C14 C14 C 0 1 Y N N 44.453 6.500 55.931 4.194 -1.971 0.349 C14 ECL 16 ECL C15 C15 C 0 1 Y N N 43.162 6.249 56.363 4.381 -0.802 -0.367 C15 ECL 17 ECL C16 C16 C 0 1 Y N N 42.192 5.853 55.463 3.336 0.092 -0.516 C16 ECL 18 ECL C17 C17 C 0 1 Y N N 42.506 5.701 54.117 2.104 -0.184 0.050 C17 ECL 19 ECL C19 C19 C 0 1 N N N 41.493 3.765 52.993 1.058 1.868 0.969 C19 ECL 20 ECL N19 N19 N 0 1 Y N N 39.117 3.260 50.310 -1.857 3.935 0.819 N19 ECL 21 ECL C20 C20 C 0 1 N N R 41.507 5.282 53.107 0.966 0.790 -0.113 C20 ECL 22 ECL O20 O20 O 0 1 N N N 41.917 5.773 51.837 -0.277 0.095 0.011 O20 ECL 23 ECL C21 C21 C 0 1 Y N N 43.804 5.954 53.686 1.918 -1.352 0.764 C21 ECL 24 ECL H2 H2 H 0 1 N N N 42.481 9.279 50.319 -3.243 1.008 1.144 H2 ECL 25 ECL H3 H3 H 0 1 N N N 39.010 4.689 51.937 -1.651 2.102 1.872 H3 ECL 26 ECL H5 H5 H 0 1 N N N 45.786 6.548 54.250 2.814 -3.160 1.470 H5 ECL 27 ECL H6 H6 H 0 1 N N N 40.001 1.665 49.133 -1.270 5.594 -0.435 H6 ECL 28 ECL H7 H7 H 0 1 N N N 41.920 1.790 50.965 1.030 4.335 -0.553 H7 ECL 29 ECL H8 H8 H 0 1 N N N 41.772 7.836 52.137 -1.079 0.671 -1.804 H8 ECL 30 ECL H8A H8A H 0 1 N N N 40.277 7.035 51.547 -1.513 1.695 -0.414 H8A ECL 31 ECL H9 H9 H 0 1 N N N 42.006 5.498 47.168 -4.246 -2.777 -1.844 H9 ECL 32 ECL H10 H10 H 0 1 N N N 41.284 5.248 49.511 -2.201 -1.449 -2.183 H10 ECL 33 ECL H13 H13 H 0 1 N N N 43.203 9.526 47.966 -5.294 -0.314 1.479 H13 ECL 34 ECL H15 H15 H 0 1 N N N 42.912 6.363 57.408 5.344 -0.587 -0.808 H15 ECL 35 ECL H19 H19 H 0 1 N N N 41.041 3.334 53.898 2.040 2.338 0.931 H19 ECL 36 ECL H19A H19A H 0 0 N N N 42.524 3.397 52.887 0.910 1.413 1.948 H19A ECL 37 ECL H20 H20 H 0 1 N N N 40.506 5.649 53.377 1.024 1.256 -1.097 H20 ECL 38 ECL H21 H21 H 0 1 N N N 44.055 5.839 52.642 0.956 -1.567 1.206 H21 ECL 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 ECL C1 C2 DOUB Y N 1 ECL C1 C8 SING N N 2 ECL C1 C10 SING Y N 3 ECL N1 C3 SING Y N 4 ECL N1 C7 SING Y N 5 ECL N1 C19 SING N N 6 ECL C2 C13 SING Y N 7 ECL CL2 C11 SING N N 8 ECL C3 N19 DOUB Y N 9 ECL CL4 C14 SING N N 10 ECL C5 C14 DOUB Y N 11 ECL C5 C21 SING Y N 12 ECL C6 C7 DOUB Y N 13 ECL C6 N19 SING Y N 14 ECL C8 O20 SING N N 15 ECL CL8 C16 SING N N 16 ECL C9 C10 DOUB Y N 17 ECL C9 C11 SING Y N 18 ECL C11 C13 DOUB Y N 19 ECL C14 C15 SING Y N 20 ECL C15 C16 DOUB Y N 21 ECL C16 C17 SING Y N 22 ECL C17 C20 SING N N 23 ECL C17 C21 DOUB Y N 24 ECL C19 C20 SING N N 25 ECL C20 O20 SING N N 26 ECL C2 H2 SING N N 27 ECL C3 H3 SING N N 28 ECL C5 H5 SING N N 29 ECL C6 H6 SING N N 30 ECL C7 H7 SING N N 31 ECL C8 H8 SING N N 32 ECL C8 H8A SING N N 33 ECL C9 H9 SING N N 34 ECL C10 H10 SING N N 35 ECL C13 H13 SING N N 36 ECL C15 H15 SING N N 37 ECL C19 H19 SING N N 38 ECL C19 H19A SING N N 39 ECL C20 H20 SING N N 40 ECL C21 H21 SING N N 41 # # 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 ECL SMILES ACDLabs 12.01 "Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)Cn3ccnc3" ECL InChI InChI 1.03 "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m0/s1" ECL InChIKey InChI 1.03 LEZWWPYKPKIXLL-SFHVURJKSA-N ECL SMILES_CANONICAL CACTVS 3.370 "Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1" ECL SMILES CACTVS 3.370 "Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1" ECL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CO[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl" ECL SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl" # # 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 ECL "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole" ECL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(2R)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ECL "Create component" 2010-02-16 RCSB ECL "Modify aromatic_flag" 2011-06-04 RCSB ECL "Modify descriptor" 2011-06-04 RCSB ECL "Modify synonyms" 2012-07-25 RCSB ECL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ECL _pdbx_chem_comp_synonyms.name R-Econazole _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##