data_DZR # _chem_comp.id DZR _chem_comp.name "~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H27 Cl F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-26 _chem_comp.pdbx_modified_date 2019-12-13 _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 383.888 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZR _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 6KZP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DZR C08 C1 C 0 1 N N N 172.474 172.863 186.076 0.304 -1.922 0.717 C08 DZR 1 DZR C09 C2 C 0 1 N N N 171.521 172.768 185.008 1.329 -3.059 0.726 C09 DZR 2 DZR C10 C3 C 0 1 N N N 173.733 172.229 185.675 0.879 -0.731 -0.054 C10 DZR 3 DZR C11 C4 C 0 1 N N N 172.035 173.390 183.709 2.633 -2.559 1.352 C11 DZR 4 DZR C12 C5 C 0 1 N N N 174.352 172.919 184.460 2.196 -0.298 0.595 C12 DZR 5 DZR C13 C6 C 0 1 N N N 172.762 174.428 186.420 -0.981 -2.399 0.037 C13 DZR 6 DZR C14 C7 C 0 1 N N N 173.553 172.349 182.490 4.465 -1.002 1.066 C14 DZR 7 DZR C15 C8 C 0 1 N N N 174.048 173.019 181.205 5.063 -0.006 0.106 C15 DZR 8 DZR C16 C9 C 0 1 N N N 174.643 172.619 178.674 6.861 1.488 -0.582 C16 DZR 9 DZR C17 C10 C 0 1 N N N 171.705 176.550 187.162 -3.223 -1.549 -0.401 C17 DZR 10 DZR C18 C11 C 0 1 N N N 173.653 173.576 178.020 5.945 2.709 -0.687 C18 DZR 11 DZR C19 C12 C 0 1 N N N 174.684 171.353 177.830 7.009 0.841 -1.961 C19 DZR 12 DZR C20 C13 C 0 1 N N N 176.030 173.258 178.652 8.236 1.924 -0.073 C20 DZR 13 DZR C21 C14 C 0 1 Y N N 170.487 177.438 187.361 -4.252 -0.492 -0.305 C21 DZR 14 DZR C22 C15 C 0 1 Y N N 169.350 177.180 186.626 -3.959 0.715 0.331 C22 DZR 15 DZR C23 C16 C 0 1 Y N N 170.513 178.495 188.248 -5.518 -0.695 -0.856 C23 DZR 16 DZR C24 C17 C 0 1 Y N N 168.228 177.967 186.762 -4.924 1.699 0.418 C24 DZR 17 DZR C25 C18 C 0 1 Y N N 169.383 179.278 188.385 -6.476 0.297 -0.763 C25 DZR 18 DZR C26 C19 C 0 1 Y N N 168.246 179.021 187.649 -6.180 1.491 -0.125 C26 DZR 19 DZR F02 F1 F 0 1 N N N 169.373 180.322 189.247 -7.701 0.103 -1.297 F02 DZR 20 DZR N05 N1 N 0 1 N N N 173.435 173.155 183.364 3.144 -1.421 0.577 N05 DZR 21 DZR N06 N2 N 0 1 N N N 171.564 175.220 186.597 -2.001 -1.351 0.132 N06 DZR 22 DZR N07 N3 N 0 1 N N N 174.207 172.204 180.005 6.279 0.520 0.351 N07 DZR 23 DZR O03 O1 O 0 1 N N N 174.281 174.179 181.223 4.450 0.322 -0.888 O03 DZR 24 DZR O04 O2 O 0 1 N N N 172.775 176.963 187.445 -3.479 -2.598 -0.961 O04 DZR 25 DZR CL1 CL1 CL 0 0 N N N 166.766 177.631 185.805 -4.561 3.200 1.211 CL01 DZR 26 DZR H1 H1 H 0 1 N N N 172.083 172.382 186.985 0.084 -1.622 1.741 H1 DZR 27 DZR H2 H2 H 0 1 N N N 170.600 173.289 185.309 0.942 -3.894 1.310 H2 DZR 28 DZR H3 H3 H 0 1 N N N 171.298 171.706 184.827 1.518 -3.387 -0.296 H3 DZR 29 DZR H4 H4 H 0 1 N N N 173.538 171.176 185.426 1.061 -1.021 -1.089 H4 DZR 30 DZR H5 H5 H 0 1 N N N 174.442 172.282 186.514 0.170 0.097 -0.027 H5 DZR 31 DZR H6 H6 H 0 1 N N N 171.891 174.478 183.783 2.446 -2.244 2.379 H6 DZR 32 DZR H7 H7 H 0 1 N N N 171.421 172.994 182.887 3.370 -3.362 1.347 H7 DZR 33 DZR H8 H8 H 0 1 N N N 175.173 172.288 184.089 2.615 0.541 0.040 H8 DZR 34 DZR H9 H9 H 0 1 N N N 174.754 173.890 184.785 2.011 0.005 1.625 H9 DZR 35 DZR H10 H10 H 0 1 N N N 173.349 174.476 187.349 -0.779 -2.615 -1.012 H10 DZR 36 DZR H11 H11 H 0 1 N N N 173.345 174.862 185.595 -1.341 -3.301 0.531 H11 DZR 37 DZR H12 H12 H 0 1 N N N 172.578 171.877 182.299 5.117 -1.872 1.140 H12 DZR 38 DZR H13 H13 H 0 1 N N N 174.278 171.582 182.801 4.359 -0.541 2.048 H13 DZR 39 DZR H14 H14 H 0 1 N N N 173.598 174.505 178.606 5.840 3.169 0.295 H14 DZR 40 DZR H15 H15 H 0 1 N N N 173.987 173.807 176.998 6.378 3.429 -1.381 H15 DZR 41 DZR H16 H16 H 0 1 N N N 172.659 173.107 177.984 4.965 2.398 -1.049 H16 DZR 42 DZR H17 H17 H 0 1 N N N 175.391 170.638 178.275 6.029 0.530 -2.323 H17 DZR 43 DZR H18 H18 H 0 1 N N N 173.681 170.903 177.795 7.442 1.562 -2.655 H18 DZR 44 DZR H19 H19 H 0 1 N N N 175.009 171.603 176.809 7.661 -0.029 -1.886 H19 DZR 45 DZR H20 H20 H 0 1 N N N 176.021 174.176 179.258 8.889 1.054 0.002 H20 DZR 46 DZR H21 H21 H 0 1 N N N 176.765 172.553 179.067 8.669 2.644 -0.767 H21 DZR 47 DZR H22 H22 H 0 1 N N N 176.303 173.505 177.616 8.131 2.385 0.909 H22 DZR 48 DZR H23 H23 H 0 1 N N N 169.339 176.350 185.935 -2.980 0.879 0.756 H23 DZR 49 DZR H24 H24 H 0 1 N N N 171.401 178.706 188.825 -5.748 -1.625 -1.355 H24 DZR 50 DZR H25 H25 H 0 1 N N N 167.372 179.644 187.767 -6.931 2.263 -0.055 H25 DZR 51 DZR H27 H27 H 0 1 N N N 170.667 174.862 186.338 -1.797 -0.514 0.578 H27 DZR 52 DZR H28 H28 H 0 1 N N N 173.989 171.233 180.107 6.770 0.257 1.146 H28 DZR 53 # # 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 DZR C19 C16 SING N N 1 DZR C18 C16 SING N N 2 DZR C20 C16 SING N N 3 DZR C16 N07 SING N N 4 DZR N07 C15 SING N N 5 DZR C15 O03 DOUB N N 6 DZR C15 C14 SING N N 7 DZR C14 N05 SING N N 8 DZR N05 C11 SING N N 9 DZR N05 C12 SING N N 10 DZR C11 C09 SING N N 11 DZR C12 C10 SING N N 12 DZR C09 C08 SING N N 13 DZR C10 C08 SING N N 14 DZR CL1 C24 SING N N 15 DZR C08 C13 SING N N 16 DZR C13 N06 SING N N 17 DZR N06 C17 SING N N 18 DZR C22 C24 DOUB Y N 19 DZR C22 C21 SING Y N 20 DZR C24 C26 SING Y N 21 DZR C17 C21 SING N N 22 DZR C17 O04 DOUB N N 23 DZR C21 C23 DOUB Y N 24 DZR C26 C25 DOUB Y N 25 DZR C23 C25 SING Y N 26 DZR C25 F02 SING N N 27 DZR C08 H1 SING N N 28 DZR C09 H2 SING N N 29 DZR C09 H3 SING N N 30 DZR C10 H4 SING N N 31 DZR C10 H5 SING N N 32 DZR C11 H6 SING N N 33 DZR C11 H7 SING N N 34 DZR C12 H8 SING N N 35 DZR C12 H9 SING N N 36 DZR C13 H10 SING N N 37 DZR C13 H11 SING N N 38 DZR C14 H12 SING N N 39 DZR C14 H13 SING N N 40 DZR C18 H14 SING N N 41 DZR C18 H15 SING N N 42 DZR C18 H16 SING N N 43 DZR C19 H17 SING N N 44 DZR C19 H18 SING N N 45 DZR C19 H19 SING N N 46 DZR C20 H20 SING N N 47 DZR C20 H21 SING N N 48 DZR C20 H22 SING N N 49 DZR C22 H23 SING N N 50 DZR C23 H24 SING N N 51 DZR C26 H25 SING N N 52 DZR N06 H27 SING N N 53 DZR N07 H28 SING N N 54 # # 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 DZR InChI InChI 1.03 "InChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)" DZR InChIKey InChI 1.03 JOCLITFYIMJMNK-UHFFFAOYSA-N DZR SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(F)cc(Cl)c2" DZR SMILES CACTVS 3.385 "CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(F)cc(Cl)c2" DZR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(cc(c2)Cl)F" DZR SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(cc(c2)Cl)F" # _pdbx_chem_comp_identifier.comp_id DZR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DZR "Create component" 2019-09-26 PDBJ DZR "Initial release" 2019-12-18 RCSB ##