data_HZE # _chem_comp.id HZE _chem_comp.name "5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 F2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-08 _chem_comp.pdbx_modified_date 2019-04-26 _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 414.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZE _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 6QEI _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 HZE C1 C1 C 0 1 Y N N 24.943 -15.763 -15.166 3.981 -2.149 0.109 C1 HZE 1 HZE C2 C2 C 0 1 Y N N 23.888 -16.589 -14.861 5.093 -1.342 -0.119 C2 HZE 2 HZE C3 C3 C 0 1 Y N N 23.994 -17.952 -14.972 4.939 -0.021 -0.482 C3 HZE 3 HZE C8 C4 C 0 1 Y N N 26.901 -19.782 -16.083 1.831 1.798 -0.970 C8 HZE 4 HZE C9 C5 C 0 1 Y N N 27.385 -18.491 -16.159 1.359 0.542 -0.625 C9 HZE 5 HZE C10 C6 C 0 1 N N N 27.486 -21.087 -16.396 1.001 2.961 -1.288 C10 HZE 6 HZE C13 C7 C 0 1 Y N N 28.751 -18.019 -16.568 -0.056 0.130 -0.510 C13 HZE 7 HZE C16 C8 C 0 1 Y N N 29.603 -17.463 -15.620 -0.728 -0.384 -1.620 C16 HZE 8 HZE C19 C9 C 0 1 Y N N 30.448 -17.598 -18.238 -2.049 -0.139 0.818 C19 HZE 9 HZE C20 C10 C 0 1 Y N N 29.198 -18.064 -17.890 -0.725 0.249 0.717 C20 HZE 10 HZE C22 C11 C 0 1 N N N 33.357 -15.879 -16.661 -4.550 -1.537 -1.474 C22 HZE 11 HZE C30 C12 C 0 1 N N N 28.463 -17.291 -20.751 -1.659 1.972 3.152 C30 HZE 12 HZE C4 C13 C 0 1 Y N N 26.136 -16.265 -15.598 2.711 -1.636 -0.029 C4 HZE 13 HZE C5 C14 C 0 1 Y N N 26.285 -17.631 -15.738 2.540 -0.299 -0.396 C5 HZE 14 HZE C6 C15 C 0 1 Y N N 25.201 -18.466 -15.421 3.663 0.519 -0.622 C6 HZE 15 HZE N7 N1 N 0 1 Y N N 25.593 -19.765 -15.642 3.213 1.774 -0.966 N7 HZE 16 HZE N11 N2 N 0 1 N N N 28.734 -21.092 -16.820 1.580 4.134 -1.611 N11 HZE 17 HZE O12 O1 O 0 1 N N N 26.837 -22.089 -16.275 -0.213 2.868 -1.260 O12 HZE 18 HZE F14 F1 F 0 1 N N N 24.802 -14.443 -15.039 4.150 -3.441 0.464 F14 HZE 19 HZE F15 F2 F 0 1 N N N 22.724 -16.055 -14.481 6.334 -1.858 0.015 F15 HZE 20 HZE C17 C16 C 0 1 Y N N 30.845 -16.976 -15.971 -2.046 -0.768 -1.510 C17 HZE 21 HZE C18 C17 C 0 1 Y N N 31.297 -17.057 -17.278 -2.712 -0.644 -0.294 C18 HZE 22 HZE N21 N3 N 0 1 N N N 32.586 -16.688 -17.602 -4.046 -1.035 -0.189 N21 HZE 23 HZE C23 C18 C 0 1 N N N 34.827 -16.000 -16.958 -5.989 -2.029 -1.299 C23 HZE 24 HZE N24 N4 N 0 1 N N N 35.081 -15.571 -18.300 -6.824 -0.925 -0.804 N24 HZE 25 HZE C25 C19 C 0 1 N N N 34.388 -16.409 -19.219 -6.320 -0.423 0.482 C25 HZE 26 HZE C26 C20 C 0 1 N N N 32.903 -16.333 -18.980 -4.880 0.069 0.306 C26 HZE 27 HZE O27 O2 O 0 1 N N N 28.323 -18.568 -18.803 -0.075 0.744 1.802 O27 HZE 28 HZE C28 C21 C 0 1 N N N 28.661 -18.634 -20.181 -0.780 0.724 3.045 C28 HZE 29 HZE C29 C22 C 0 1 N N N 27.757 -19.650 -20.781 0.223 0.705 4.200 C29 HZE 30 HZE H1 H1 H 0 1 N N N 23.168 -18.601 -14.719 5.808 0.596 -0.657 H1 HZE 31 HZE H2 H2 H 0 1 N N N 29.286 -17.411 -14.589 -0.214 -0.481 -2.565 H2 HZE 32 HZE H3 H3 H 0 1 N N N 30.772 -17.654 -19.267 -2.567 -0.048 1.761 H3 HZE 33 HZE H4 H4 H 0 1 N N N 33.053 -14.826 -16.753 -4.528 -0.735 -2.212 H4 HZE 34 HZE H5 H5 H 0 1 N N N 33.163 -16.229 -15.636 -3.923 -2.362 -1.814 H5 HZE 35 HZE H6 H6 H 0 1 N N N 29.155 -16.583 -20.272 -2.197 1.956 4.101 H6 HZE 36 HZE H7 H7 H 0 1 N N N 28.659 -17.320 -21.833 -1.033 2.862 3.104 H7 HZE 37 HZE H8 H8 H 0 1 N N N 27.427 -16.967 -20.574 -2.374 1.985 2.330 H8 HZE 38 HZE H9 H9 H 0 1 N N N 26.956 -15.601 -15.828 1.850 -2.265 0.144 H9 HZE 39 HZE H10 H10 H 0 1 N N N 25.019 -20.573 -15.505 3.783 2.530 -1.174 H10 HZE 40 HZE H11 H11 H 0 1 N N N 29.178 -21.956 -17.056 1.031 4.904 -1.822 H11 HZE 41 HZE H12 H12 H 0 1 N N N 29.237 -20.232 -16.905 2.547 4.207 -1.633 H12 HZE 42 HZE H13 H13 H 0 1 N N N 31.473 -16.526 -15.217 -2.565 -1.166 -2.369 H13 HZE 43 HZE H14 H14 H 0 1 N N N 35.139 -17.049 -16.843 -6.374 -2.375 -2.257 H14 HZE 44 HZE H15 H15 H 0 1 N N N 35.395 -15.370 -16.258 -6.008 -2.849 -0.581 H15 HZE 45 HZE H16 H16 H 0 1 N N N 36.063 -15.620 -18.483 -7.789 -1.208 -0.728 H16 HZE 46 HZE H18 H18 H 0 1 N N N 34.724 -17.448 -19.087 -6.947 0.402 0.821 H18 HZE 47 HZE H19 H19 H 0 1 N N N 34.607 -16.081 -20.246 -6.343 -1.225 1.219 H19 HZE 48 HZE H20 H20 H 0 1 N N N 32.557 -15.308 -19.178 -4.495 0.415 1.265 H20 HZE 49 HZE H21 H21 H 0 1 N N N 32.391 -17.030 -19.660 -4.861 0.889 -0.412 H21 HZE 50 HZE H22 H22 H 0 1 N N N 29.708 -18.946 -20.310 -1.406 -0.167 3.093 H22 HZE 51 HZE H23 H23 H 0 1 N N N 27.948 -20.630 -20.319 -0.315 0.690 5.148 H23 HZE 52 HZE H24 H24 H 0 1 N N N 26.711 -19.360 -20.605 0.849 -0.184 4.123 H24 HZE 53 HZE H25 H25 H 0 1 N N N 27.943 -19.712 -21.863 0.849 1.596 4.151 H25 HZE 54 # # 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 HZE C29 C28 SING N N 1 HZE C30 C28 SING N N 2 HZE C28 O27 SING N N 3 HZE C25 C26 SING N N 4 HZE C25 N24 SING N N 5 HZE C26 N21 SING N N 6 HZE O27 C20 SING N N 7 HZE N24 C23 SING N N 8 HZE C19 C20 DOUB Y N 9 HZE C19 C18 SING Y N 10 HZE C20 C13 SING Y N 11 HZE N21 C18 SING N N 12 HZE N21 C22 SING N N 13 HZE C18 C17 DOUB Y N 14 HZE C23 C22 SING N N 15 HZE N11 C10 SING N N 16 HZE C13 C9 SING N N 17 HZE C13 C16 DOUB Y N 18 HZE C10 O12 DOUB N N 19 HZE C10 C8 SING N N 20 HZE C9 C8 DOUB Y N 21 HZE C9 C5 SING Y N 22 HZE C8 N7 SING Y N 23 HZE C17 C16 SING Y N 24 HZE C5 C4 DOUB Y N 25 HZE C5 C6 SING Y N 26 HZE N7 C6 SING Y N 27 HZE C4 C1 SING Y N 28 HZE C6 C3 DOUB Y N 29 HZE C1 F14 SING N N 30 HZE C1 C2 DOUB Y N 31 HZE C3 C2 SING Y N 32 HZE C2 F15 SING N N 33 HZE C3 H1 SING N N 34 HZE C16 H2 SING N N 35 HZE C19 H3 SING N N 36 HZE C22 H4 SING N N 37 HZE C22 H5 SING N N 38 HZE C30 H6 SING N N 39 HZE C30 H7 SING N N 40 HZE C30 H8 SING N N 41 HZE C4 H9 SING N N 42 HZE N7 H10 SING N N 43 HZE N11 H11 SING N N 44 HZE N11 H12 SING N N 45 HZE C17 H13 SING N N 46 HZE C23 H14 SING N N 47 HZE C23 H15 SING N N 48 HZE N24 H16 SING N N 49 HZE C25 H18 SING N N 50 HZE C25 H19 SING N N 51 HZE C26 H20 SING N N 52 HZE C26 H21 SING N N 53 HZE C28 H22 SING N N 54 HZE C29 H23 SING N N 55 HZE C29 H24 SING N N 56 HZE C29 H25 SING N N 57 # # 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 HZE InChI InChI 1.03 "InChI=1S/C22H24F2N4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)" HZE InChIKey InChI 1.03 VLTSNEYKDGRFDU-UHFFFAOYSA-N HZE SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(F)cc23)C(N)=O)N4CCNCC4" HZE SMILES CACTVS 3.385 "CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(F)cc23)C(N)=O)N4CCNCC4" HZE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)F)N4CCNCC4" HZE SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)F)N4CCNCC4" # _pdbx_chem_comp_identifier.comp_id HZE _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 "5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-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 HZE "Create component" 2019-01-08 EBI HZE "Initial release" 2019-05-01 RCSB ##