data_KW5 # _chem_comp.id KW5 _chem_comp.name "2-[2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-bromanyl-3-[(3~{S})-3-methylpiperidin-1-yl]sulfonyl-phenyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 Br N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-01 _chem_comp.pdbx_modified_date 2019-08-16 _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 473.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KW5 _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 6S55 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KW5 C10 C1 C 0 1 N N N -27.565 44.146 10.448 5.247 -1.614 0.490 C10 KW5 1 KW5 C13 C2 C 0 1 N N N -26.209 44.189 9.805 4.235 -0.510 0.167 C13 KW5 2 KW5 C17 C3 C 0 1 N N N -25.303 45.412 11.721 2.677 -2.251 -0.798 C17 KW5 3 KW5 C24 C4 C 0 1 Y N N -23.358 45.792 9.093 -0.444 0.575 -0.386 C24 KW5 4 KW5 C26 C5 C 0 1 Y N N -22.652 46.699 8.308 -1.067 1.558 -1.145 C26 KW5 5 KW5 C01 C6 C 0 1 N N N -26.808 46.680 13.260 3.583 -4.483 -1.470 C01 KW5 6 KW5 C05 C7 C 0 1 N N S -26.665 45.436 12.400 3.706 -3.336 -0.465 C05 KW5 7 KW5 C07 C8 C 0 1 N N N -27.758 45.355 11.347 5.113 -2.739 -0.539 C07 KW5 8 KW5 N16 N1 N 0 1 N N N -25.194 44.220 10.865 2.894 -1.104 0.094 N16 KW5 9 KW5 S20 S1 S 0 1 N N N -23.740 43.549 10.571 1.650 -0.493 1.000 S20 KW5 10 KW5 O21 O1 O 0 1 N N N -23.991 42.394 9.771 0.706 -1.545 1.148 O21 KW5 11 KW5 O22 O2 O 0 1 N N N -23.102 43.400 11.842 2.247 0.177 2.102 O22 KW5 12 KW5 C23 C9 C 0 1 Y N N -22.741 44.650 9.580 0.861 0.750 0.031 C23 KW5 13 KW5 N27 N2 N 0 1 N N N -23.232 47.886 7.798 -2.389 1.383 -1.569 N27 KW5 14 KW5 C29 C10 C 0 1 N N N -24.511 48.314 7.888 -3.263 0.713 -0.792 C29 KW5 15 KW5 O30 O3 O 0 1 N N N -25.416 47.699 8.450 -2.931 0.345 0.315 O30 KW5 16 KW5 C31 C11 C 0 1 N N N -24.753 49.658 7.225 -4.652 0.421 -1.298 C31 KW5 17 KW5 N34 N3 N 0 1 N N N -26.102 50.186 7.344 -5.401 -0.312 -0.275 N34 KW5 18 KW5 C35 C12 C 0 1 N N N -26.596 50.875 8.465 -6.147 0.274 0.682 C35 KW5 19 KW5 O36 O4 O 0 1 N N N -25.960 51.099 9.491 -6.318 1.462 0.853 O36 KW5 20 KW5 C37 C13 C 0 1 N N N -28.016 51.252 8.141 -6.728 -0.861 1.501 C37 KW5 21 KW5 N40 N4 N 0 1 N N N -28.174 50.711 6.807 -6.192 -2.069 0.849 N40 KW5 22 KW5 C42 C14 C 0 1 N N N -27.063 50.105 6.350 -5.434 -1.646 -0.179 C42 KW5 23 KW5 O43 O5 O 0 1 N N N -26.904 49.562 5.262 -4.839 -2.392 -0.931 O43 KW5 24 KW5 C44 C15 C 0 1 Y N N -21.314 46.452 8.009 -0.375 2.714 -1.481 C44 KW5 25 KW5 C46 C16 C 0 1 Y N N -20.690 45.312 8.483 0.930 2.884 -1.061 C46 KW5 26 KW5 C48 C17 C 0 1 Y N N -21.395 44.408 9.263 1.549 1.901 -0.311 C48 KW5 27 KW5 BR1 BR1 BR 0 0 N N N -20.448 42.880 9.869 3.336 2.137 0.263 BR1 KW5 28 KW5 H1 H1 H 0 1 N N N -28.338 44.148 9.666 6.256 -1.205 0.452 H1 KW5 29 KW5 H2 H2 H 0 1 N N N -27.653 43.229 11.049 5.051 -2.008 1.487 H2 KW5 30 KW5 H3 H3 H 0 1 N N N -26.066 43.295 9.180 4.258 0.247 0.952 H3 KW5 31 KW5 H4 H4 H 0 1 N N N -26.122 45.091 9.181 4.485 -0.053 -0.791 H4 KW5 32 KW5 H5 H5 H 0 1 N N N -24.514 45.385 12.487 2.800 -1.937 -1.834 H5 KW5 33 KW5 H6 H6 H 0 1 N N N -25.186 46.316 11.105 1.671 -2.645 -0.652 H6 KW5 34 KW5 H7 H7 H 0 1 N N N -24.396 45.980 9.325 -0.981 -0.323 -0.119 H7 KW5 35 KW5 H8 H8 H 0 1 N N N -26.002 46.704 14.008 3.767 -4.104 -2.476 H8 KW5 36 KW5 H9 H9 H 0 1 N N N -26.744 47.575 12.624 4.316 -5.254 -1.233 H9 KW5 37 KW5 H10 H10 H 0 1 N N N -27.782 46.662 13.771 2.580 -4.905 -1.419 H10 KW5 38 KW5 H11 H11 H 0 1 N N N -26.744 44.553 13.051 3.523 -3.714 0.541 H11 KW5 39 KW5 H12 H12 H 0 1 N N N -27.733 46.267 10.732 5.285 -2.340 -1.539 H12 KW5 40 KW5 H13 H13 H 0 1 N N N -28.734 45.278 11.848 5.848 -3.515 -0.326 H13 KW5 41 KW5 H14 H14 H 0 1 N N N -22.609 48.491 7.303 -2.677 1.744 -2.422 H14 KW5 42 KW5 H15 H15 H 0 1 N N N -24.525 49.553 6.154 -5.162 1.359 -1.520 H15 KW5 43 KW5 H16 H16 H 0 1 N N N -24.064 50.387 7.677 -4.589 -0.181 -2.204 H16 KW5 44 KW5 H17 H17 H 0 1 N N N -28.151 52.344 8.148 -6.389 -0.801 2.535 H17 KW5 45 KW5 H18 H18 H 0 1 N N N -20.761 47.155 7.404 -0.857 3.479 -2.071 H18 KW5 46 KW5 H19 H19 H 0 1 N N N -19.653 45.126 8.245 1.468 3.783 -1.323 H19 KW5 47 KW5 H20 H20 H 0 1 N N N -28.723 50.790 8.846 -7.817 -0.849 1.455 H20 KW5 48 KW5 H21 H21 H 0 1 N N N -29.021 50.781 6.280 -6.356 -2.989 1.108 H21 KW5 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 KW5 O43 C42 DOUB N N 1 KW5 C42 N40 SING N N 2 KW5 C42 N34 SING N N 3 KW5 N40 C37 SING N N 4 KW5 C31 N34 SING N N 5 KW5 C31 C29 SING N N 6 KW5 N34 C35 SING N N 7 KW5 N27 C29 SING N N 8 KW5 N27 C26 SING N N 9 KW5 C29 O30 DOUB N N 10 KW5 C44 C26 DOUB Y N 11 KW5 C44 C46 SING Y N 12 KW5 C37 C35 SING N N 13 KW5 C26 C24 SING Y N 14 KW5 C35 O36 DOUB N N 15 KW5 C46 C48 DOUB Y N 16 KW5 C24 C23 DOUB Y N 17 KW5 C48 C23 SING Y N 18 KW5 C48 BR1 SING N N 19 KW5 C23 S20 SING N N 20 KW5 O21 S20 DOUB N N 21 KW5 C13 C10 SING N N 22 KW5 C13 N16 SING N N 23 KW5 C10 C07 SING N N 24 KW5 S20 N16 SING N N 25 KW5 S20 O22 DOUB N N 26 KW5 N16 C17 SING N N 27 KW5 C07 C05 SING N N 28 KW5 C17 C05 SING N N 29 KW5 C05 C01 SING N N 30 KW5 C10 H1 SING N N 31 KW5 C10 H2 SING N N 32 KW5 C13 H3 SING N N 33 KW5 C13 H4 SING N N 34 KW5 C17 H5 SING N N 35 KW5 C17 H6 SING N N 36 KW5 C24 H7 SING N N 37 KW5 C01 H8 SING N N 38 KW5 C01 H9 SING N N 39 KW5 C01 H10 SING N N 40 KW5 C05 H11 SING N N 41 KW5 C07 H12 SING N N 42 KW5 C07 H13 SING N N 43 KW5 N27 H14 SING N N 44 KW5 C31 H15 SING N N 45 KW5 C31 H16 SING N N 46 KW5 C37 H17 SING N N 47 KW5 C44 H18 SING N N 48 KW5 C46 H19 SING N N 49 KW5 C37 H20 SING N N 50 KW5 N40 H21 SING N N 51 # # 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 KW5 InChI InChI 1.03 "InChI=1S/C17H21BrN4O5S/c1-11-3-2-6-21(9-11)28(26,27)14-7-12(4-5-13(14)18)20-15(23)10-22-16(24)8-19-17(22)25/h4-5,7,11H,2-3,6,8-10H2,1H3,(H,19,25)(H,20,23)/t11-/m0/s1" KW5 InChIKey InChI 1.03 ANTNWJRSPNQTEF-NSHDSACASA-N KW5 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br" KW5 SMILES CACTVS 3.385 "C[CH]1CCCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br" KW5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)CNC3=O" KW5 SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)CNC3=O" # _pdbx_chem_comp_identifier.comp_id KW5 _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 "2-[2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-bromanyl-3-[(3~{S})-3-methylpiperidin-1-yl]sulfonyl-phenyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KW5 "Create component" 2019-07-01 PDBE KW5 "Initial release" 2019-08-21 RCSB ##