data_J4B # _chem_comp.id J4B _chem_comp.name "~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 F2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-23 _chem_comp.pdbx_modified_date 2020-02-07 _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 364.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J4B _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 6QJ7 _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 J4B C3 C1 C 0 1 N N N -27.862 -10.099 -2.308 1.529 0.012 0.569 C3 J4B 1 J4B O5 O1 O 0 1 N N N -26.362 -10.725 0.996 -1.345 2.799 0.430 O5 J4B 2 J4B C7 C2 C 0 1 Y N N -29.288 -10.086 -2.758 2.904 0.271 0.099 C7 J4B 3 J4B C8 C3 C 0 1 Y N N -29.678 -9.980 -4.128 3.897 -0.696 0.271 C8 J4B 4 J4B C9 C4 C 0 1 Y N N -31.058 -10.032 -4.443 5.179 -0.450 -0.169 C9 J4B 5 J4B C10 C5 C 0 1 Y N N -32.010 -10.169 -3.419 5.484 0.759 -0.784 C10 J4B 6 J4B C11 C6 C 0 1 Y N N -31.622 -10.270 -2.075 4.499 1.724 -0.956 C11 J4B 7 J4B C12 C7 C 0 1 Y N N -30.274 -10.279 -1.754 3.214 1.483 -0.524 C12 J4B 8 J4B C14 C8 C 0 1 N N N -28.640 -9.754 -5.220 3.567 -2.006 0.939 C14 J4B 9 J4B C15 C9 C 0 1 N N N -31.588 -9.911 -5.863 6.251 -1.492 0.017 C15 J4B 10 J4B C16 C10 C 0 1 N N N -28.246 -11.046 -5.928 2.990 -2.974 -0.096 C16 J4B 11 J4B C19 C11 C 0 1 Y N N -23.039 -12.395 0.885 -3.745 -0.914 0.912 C19 J4B 12 J4B C20 C12 C 0 1 Y N N -22.584 -13.640 0.490 -4.338 -1.876 0.111 C20 J4B 13 J4B C21 C13 C 0 1 Y N N -22.710 -14.040 -0.828 -4.863 -1.524 -1.120 C21 J4B 14 J4B C22 C14 C 0 1 Y N N -23.275 -13.182 -1.756 -4.794 -0.210 -1.550 C22 J4B 15 J4B N1 N1 N 0 1 N N N -26.137 -9.491 -0.836 -0.707 0.738 0.947 N1 J4B 16 J4B N2 N2 N 0 1 N N N -27.484 -9.413 -1.199 0.598 0.984 0.501 N2 J4B 17 J4B C4 C15 C 0 1 N N N -25.645 -10.159 0.208 -1.638 1.710 0.878 C4 J4B 18 J4B O6 O2 O 0 1 N N N -27.033 -10.810 -2.860 1.234 -1.081 1.013 O6 J4B 19 J4B O13 O3 O 0 1 N N N -33.336 -10.202 -3.744 6.748 0.998 -1.216 O13 J4B 20 J4B C17 C16 C 0 1 N N S -24.145 -10.184 0.392 -3.041 1.445 1.358 C17 J4B 21 J4B C18 C17 C 0 1 Y N N -23.628 -11.533 -0.052 -3.682 0.398 0.484 C18 J4B 22 J4B C23 C18 C 0 1 Y N N -23.724 -11.921 -1.393 -4.200 0.750 -0.748 C23 J4B 23 J4B O24 O4 O 0 1 N N N -23.948 -10.106 1.802 -3.803 2.652 1.292 O24 J4B 24 J4B F25 F1 F 0 1 N N N -22.054 -14.486 1.384 -4.405 -3.158 0.532 F25 J4B 25 J4B F26 F2 F 0 1 N N N -23.368 -13.593 -3.021 -5.301 0.134 -2.754 F26 J4B 26 J4B H1 H1 H 0 1 N N N -32.368 -10.340 -1.297 4.741 2.662 -1.434 H1 J4B 27 J4B H2 H2 H 0 1 N N N -29.970 -10.434 -0.729 2.447 2.231 -0.663 H2 J4B 28 J4B H3 H3 H 0 1 N N N -27.741 -9.312 -4.766 4.473 -2.433 1.370 H3 J4B 29 J4B H4 H4 H 0 1 N N N -29.056 -9.057 -5.963 2.834 -1.838 1.727 H4 J4B 30 J4B H5 H5 H 0 1 N N N -31.666 -10.912 -6.312 6.273 -2.149 -0.853 H5 J4B 31 J4B H6 H6 H 0 1 N N N -32.581 -9.439 -5.844 7.219 -1.003 0.127 H6 J4B 32 J4B H7 H7 H 0 1 N N N -30.900 -9.294 -6.460 6.037 -2.079 0.910 H7 J4B 33 J4B H8 H8 H 0 1 N N N -27.497 -10.826 -6.703 3.723 -3.143 -0.885 H8 J4B 34 J4B H9 H9 H 0 1 N N N -27.821 -11.750 -5.197 2.751 -3.922 0.387 H9 J4B 35 J4B H10 H10 H 0 1 N N N -29.136 -11.495 -6.394 2.084 -2.548 -0.527 H10 J4B 36 J4B H11 H11 H 0 1 N N N -22.941 -12.086 1.915 -3.335 -1.189 1.872 H11 J4B 37 J4B H12 H12 H 0 1 N N N -22.369 -15.018 -1.132 -5.326 -2.273 -1.745 H12 J4B 38 J4B H13 H13 H 0 1 N N N -25.482 -9.001 -1.412 -0.941 -0.133 1.305 H13 J4B 39 J4B H14 H14 H 0 1 N N N -28.139 -8.877 -0.667 0.832 1.855 0.142 H14 J4B 40 J4B H15 H15 H 0 1 N N N -33.854 -10.298 -2.953 6.912 0.718 -2.127 H15 J4B 41 J4B H16 H16 H 0 1 N N N -23.657 -9.364 -0.155 -3.012 1.090 2.388 H16 J4B 42 J4B H17 H17 H 0 1 N N N -24.140 -11.251 -2.131 -4.146 1.775 -1.084 H17 J4B 43 J4B H18 H18 H 0 1 N N N -24.764 -10.301 2.247 -3.872 3.026 0.403 H18 J4B 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 J4B C16 C14 SING N N 1 J4B C15 C9 SING N N 2 J4B C14 C8 SING N N 3 J4B C9 C8 DOUB Y N 4 J4B C9 C10 SING Y N 5 J4B C8 C7 SING Y N 6 J4B O13 C10 SING N N 7 J4B C10 C11 DOUB Y N 8 J4B F26 C22 SING N N 9 J4B O6 C3 DOUB N N 10 J4B C7 C3 SING N N 11 J4B C7 C12 DOUB Y N 12 J4B C3 N2 SING N N 13 J4B C11 C12 SING Y N 14 J4B C22 C23 DOUB Y N 15 J4B C22 C21 SING Y N 16 J4B C23 C18 SING Y N 17 J4B N2 N1 SING N N 18 J4B N1 C4 SING N N 19 J4B C21 C20 DOUB Y N 20 J4B C18 C17 SING N N 21 J4B C18 C19 DOUB Y N 22 J4B C4 C17 SING N N 23 J4B C4 O5 DOUB N N 24 J4B C17 O24 SING N N 25 J4B C20 C19 SING Y N 26 J4B C20 F25 SING N N 27 J4B C11 H1 SING N N 28 J4B C12 H2 SING N N 29 J4B C14 H3 SING N N 30 J4B C14 H4 SING N N 31 J4B C15 H5 SING N N 32 J4B C15 H6 SING N N 33 J4B C15 H7 SING N N 34 J4B C16 H8 SING N N 35 J4B C16 H9 SING N N 36 J4B C16 H10 SING N N 37 J4B C19 H11 SING N N 38 J4B C21 H12 SING N N 39 J4B N1 H13 SING N N 40 J4B N2 H14 SING N N 41 J4B O13 H15 SING N N 42 J4B C17 H16 SING N N 43 J4B C23 H17 SING N N 44 J4B O24 H18 SING N N 45 # # 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 J4B InChI InChI 1.03 "InChI=1S/C18H18F2N2O4/c1-3-13-9(2)15(23)5-4-14(13)17(25)21-22-18(26)16(24)10-6-11(19)8-12(20)7-10/h4-8,16,23-24H,3H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1" J4B InChIKey InChI 1.03 SSNAPUUWBPZGOY-INIZCTEOSA-N J4B SMILES_CANONICAL CACTVS 3.385 "CCc1c(C)c(O)ccc1C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2" J4B SMILES CACTVS 3.385 "CCc1c(C)c(O)ccc1C(=O)NNC(=O)[CH](O)c2cc(F)cc(F)c2" J4B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c(c(ccc1C(=O)NNC(=O)[C@H](c2cc(cc(c2)F)F)O)O)C" J4B SMILES "OpenEye OEToolkits" 2.0.6 "CCc1c(c(ccc1C(=O)NNC(=O)C(c2cc(cc(c2)F)F)O)O)C" # _pdbx_chem_comp_identifier.comp_id J4B _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 "~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J4B "Create component" 2019-01-23 EBI J4B "Initial release" 2020-02-12 RCSB ##