data_HZK # _chem_comp.id HZK _chem_comp.name "(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 Cl F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-08 _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 431.845 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZK _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 6QED _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 HZK C1 C1 C 0 1 Y N N 24.573 18.180 15.398 -4.463 0.110 0.636 C1 HZK 1 HZK C2 C2 C 0 1 Y N N 25.934 18.286 15.563 -4.326 -1.263 0.724 C2 HZK 2 HZK C3 C3 C 0 1 Y N N 26.704 17.151 15.640 -5.255 -2.092 0.121 C3 HZK 3 HZK C8 C4 C 0 1 Y N N 27.398 21.423 19.796 3.248 1.153 -0.111 C8 HZK 4 HZK C10 C5 C 0 1 N N N 24.932 21.860 19.944 1.969 3.343 -0.220 C10 HZK 5 HZK C11 C6 C 0 1 N N N 23.810 22.168 18.933 0.511 3.689 0.158 C11 HZK 6 HZK C12 C7 C 0 1 N N S 24.571 22.386 17.609 -0.235 2.399 -0.255 C12 HZK 7 HZK C13 C8 C 0 1 N N N 26.005 22.017 17.892 0.826 1.322 -0.198 C13 HZK 8 HZK C15 C9 C 0 1 N N N 23.962 21.558 16.510 -1.345 2.097 0.719 C15 HZK 9 HZK C19 C10 C 0 1 N N N 23.770 19.438 15.333 -3.450 1.011 1.293 C19 HZK 10 HZK C21 C11 C 0 1 Y N N 27.578 20.316 20.611 3.217 -0.226 0.050 C21 HZK 11 HZK C22 C12 C 0 1 Y N N 29.659 22.108 20.202 5.646 1.100 -0.140 C22 HZK 12 HZK C24 C13 C 0 1 Y N N 29.852 20.992 20.996 5.614 -0.280 0.010 C24 HZK 13 HZK C27 C14 C 0 1 N N N 30.497 18.434 22.060 5.535 -3.063 -0.474 C27 HZK 14 HZK N29 N1 N 0 1 N N N 31.103 20.788 21.589 6.809 -1.008 0.061 N29 HZK 15 HZK C4 C15 C 0 1 Y N N 26.116 15.908 15.557 -6.322 -1.547 -0.571 C4 HZK 16 HZK C5 C16 C 0 1 Y N N 24.746 15.807 15.398 -6.459 -0.172 -0.658 C5 HZK 17 HZK C6 C17 C 0 1 Y N N 23.971 16.944 15.322 -5.525 0.656 -0.059 C6 HZK 18 HZK CL7 CL1 CL 0 0 N N N 28.413 17.313 15.845 -5.082 -3.815 0.231 CL7 HZK 19 HZK N9 N2 N 0 1 N N N 26.178 21.738 19.190 2.051 1.879 -0.173 N9 HZK 20 HZK O14 O1 O 0 1 N N N 24.584 23.767 17.240 -0.751 2.523 -1.581 O14 HZK 21 HZK O16 O2 O 0 1 N N N 26.866 22.012 17.050 0.605 0.129 -0.176 O16 HZK 22 HZK N17 N3 N 0 1 N N N 24.321 20.286 16.383 -2.370 1.304 0.347 N17 HZK 23 HZK O18 O3 O 0 1 N N N 23.156 22.029 15.749 -1.317 2.568 1.836 O18 HZK 24 HZK F20 F1 F 0 1 N N N 24.167 14.600 15.319 -7.501 0.361 -1.333 F20 HZK 25 HZK C23 C18 C 0 1 Y N N 28.437 22.323 19.618 4.466 1.814 -0.205 C23 HZK 26 HZK C25 C19 C 0 1 Y N N 28.813 20.095 21.199 4.396 -0.940 0.110 C25 HZK 27 HZK C26 C20 C 0 1 N N N 29.031 18.886 22.070 4.366 -2.436 0.286 C26 HZK 28 HZK C28 C21 C 0 1 N N N 31.447 19.600 22.109 6.811 -2.335 -0.144 C28 HZK 29 HZK O30 O4 O 0 1 N N N 32.543 19.467 22.615 7.852 -2.953 -0.072 O30 HZK 30 HZK H1 H1 H 0 1 N N N 26.397 19.259 15.632 -3.492 -1.689 1.263 H1 HZK 31 HZK H2 H2 H 0 1 N N N 25.014 22.677 20.676 2.194 3.702 -1.224 H2 HZK 32 HZK H3 H3 H 0 1 N N N 23.257 23.074 19.223 0.418 3.868 1.229 H3 HZK 33 HZK H4 H4 H 0 1 N N N 23.881 19.918 14.349 -3.932 1.941 1.594 H4 HZK 34 HZK H5 H5 H 0 1 N N N 22.707 19.229 15.522 -3.038 0.515 2.172 H5 HZK 35 HZK H6 H6 H 0 1 N N N 26.762 19.631 20.786 2.270 -0.739 0.128 H6 HZK 36 HZK H7 H7 H 0 1 N N N 30.467 22.807 20.043 6.593 1.613 -0.217 H7 HZK 37 HZK H8 H8 H 0 1 N N N 30.677 17.792 22.935 5.632 -4.111 -0.189 H8 HZK 38 HZK H9 H9 H 0 1 N N N 30.686 17.861 21.140 5.348 -2.997 -1.546 H9 HZK 39 HZK H10 H10 H 0 1 N N N 31.755 21.545 21.626 7.642 -0.554 0.261 H10 HZK 40 HZK H11 H11 H 0 1 N N N 26.722 15.016 15.616 -7.048 -2.193 -1.042 H11 HZK 41 HZK H12 H12 H 0 1 N N N 22.900 16.866 15.204 -5.631 1.729 -0.127 H12 HZK 42 HZK H13 H13 H 0 1 N N N 24.050 23.893 16.465 -1.179 1.722 -1.913 H13 HZK 43 HZK H14 H14 H 0 1 N N N 24.985 19.900 17.023 -2.393 0.928 -0.546 H14 HZK 44 HZK H15 H15 H 0 1 N N N 28.282 23.204 19.012 4.490 2.886 -0.330 H15 HZK 45 HZK H16 H16 H 0 1 N N N 28.742 19.134 23.102 3.427 -2.829 -0.104 H16 HZK 46 HZK H17 H17 H 0 1 N N N 28.402 18.063 21.700 4.449 -2.679 1.345 H17 HZK 47 HZK H18 H18 H 0 1 N N N 23.111 21.322 18.851 0.154 4.546 -0.412 H18 HZK 48 HZK H19 H19 H 0 1 N N N 24.717 20.918 20.469 2.659 3.783 0.500 H19 HZK 49 # # 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 HZK F20 C5 SING N N 1 HZK C6 C1 DOUB Y N 2 HZK C6 C5 SING Y N 3 HZK C19 C1 SING N N 4 HZK C19 N17 SING N N 5 HZK C1 C2 SING Y N 6 HZK C5 C4 DOUB Y N 7 HZK C4 C3 SING Y N 8 HZK C2 C3 DOUB Y N 9 HZK C3 CL7 SING N N 10 HZK O18 C15 DOUB N N 11 HZK N17 C15 SING N N 12 HZK C15 C12 SING N N 13 HZK O16 C13 DOUB N N 14 HZK O14 C12 SING N N 15 HZK C12 C13 SING N N 16 HZK C12 C11 SING N N 17 HZK C13 N9 SING N N 18 HZK C11 C10 SING N N 19 HZK N9 C8 SING N N 20 HZK N9 C10 SING N N 21 HZK C23 C8 DOUB Y N 22 HZK C23 C22 SING Y N 23 HZK C8 C21 SING Y N 24 HZK C22 C24 DOUB Y N 25 HZK C21 C25 DOUB Y N 26 HZK C24 C25 SING Y N 27 HZK C24 N29 SING N N 28 HZK C25 C26 SING N N 29 HZK N29 C28 SING N N 30 HZK C27 C26 SING N N 31 HZK C27 C28 SING N N 32 HZK C28 O30 DOUB N N 33 HZK C2 H1 SING N N 34 HZK C10 H2 SING N N 35 HZK C11 H3 SING N N 36 HZK C19 H4 SING N N 37 HZK C19 H5 SING N N 38 HZK C21 H6 SING N N 39 HZK C22 H7 SING N N 40 HZK C27 H8 SING N N 41 HZK C27 H9 SING N N 42 HZK N29 H10 SING N N 43 HZK C4 H11 SING N N 44 HZK C6 H12 SING N N 45 HZK O14 H13 SING N N 46 HZK N17 H14 SING N N 47 HZK C23 H15 SING N N 48 HZK C26 H16 SING N N 49 HZK C26 H17 SING N N 50 HZK C11 H18 SING N N 51 HZK C10 H19 SING N N 52 # # 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 HZK InChI InChI 1.03 "InChI=1S/C21H19ClFN3O4/c22-14-7-12(8-15(23)10-14)11-24-19(28)21(30)5-6-26(20(21)29)16-2-3-17-13(9-16)1-4-18(27)25-17/h2-3,7-10,30H,1,4-6,11H2,(H,24,28)(H,25,27)/t21-/m0/s1" HZK InChIKey InChI 1.03 RMWSKRBLJAUOOY-NRFANRHFSA-N HZK SMILES_CANONICAL CACTVS 3.385 "O[C@@]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4" HZK SMILES CACTVS 3.385 "O[C]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4" HZK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1N3CC[C@@](C3=O)(C(=O)NCc4cc(cc(c4)Cl)F)O)CCC(=O)N2" HZK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1N3CCC(C3=O)(C(=O)NCc4cc(cc(c4)Cl)F)O)CCC(=O)N2" # _pdbx_chem_comp_identifier.comp_id HZK _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 "(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-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 HZK "Create component" 2019-01-08 EBI HZK "Initial release" 2019-05-01 RCSB ##