data_KRE # _chem_comp.id KRE _chem_comp.name "~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-18 _chem_comp.pdbx_modified_date 2019-10-11 _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 453.557 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KRE _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 6S1F _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 KRE C15 C1 C 0 1 N N N -9.999 33.219 -28.807 4.774 2.276 -3.444 C15 KRE 1 KRE C19 C2 C 0 1 Y N N -11.976 36.670 -36.146 -1.243 -2.956 0.124 C19 KRE 2 KRE O11 O1 O 0 1 N N N -7.121 38.199 -27.700 5.999 2.177 0.899 O11 KRE 3 KRE C12 C3 C 0 1 Y N N -9.086 35.840 -29.808 4.563 0.691 -1.268 C12 KRE 4 KRE C13 C4 C 0 1 Y N N -9.482 34.715 -30.538 3.475 0.788 -2.122 C13 KRE 5 KRE C16 C5 C 0 1 Y N N -10.029 34.869 -31.810 2.313 0.083 -1.850 C16 KRE 6 KRE C17 C6 C 0 1 Y N N -10.117 37.108 -34.712 -0.240 -0.841 -0.435 C17 KRE 7 KRE C02 C7 C 0 1 Y N N -12.017 35.822 -34.030 1.049 -2.853 -0.136 C02 KRE 8 KRE C03 C8 C 0 1 Y N N -10.781 36.369 -33.750 0.996 -1.482 -0.426 C03 KRE 9 KRE C04 C9 C 0 1 Y N N -10.177 36.150 -32.347 2.238 -0.725 -0.718 C04 KRE 10 KRE C05 C10 C 0 1 Y N N -9.787 37.263 -31.631 3.332 -0.823 0.139 C05 KRE 11 KRE C06 C11 C 0 1 Y N N -9.246 37.114 -30.359 4.495 -0.119 -0.141 C06 KRE 12 KRE C10 C12 C 0 1 N N N -6.533 40.013 -29.675 4.533 1.125 2.865 C10 KRE 13 KRE C20 C13 C 0 1 Y N N -10.736 37.262 -35.942 -1.380 -1.598 -0.154 C20 KRE 14 KRE C21 C14 C 0 1 Y N N -10.040 38.070 -37.035 -2.721 -0.964 -0.152 C21 KRE 15 KRE C22 C15 C 0 1 Y N N -9.031 38.946 -36.654 -3.854 -1.726 0.130 C22 KRE 16 KRE C23 C16 C 0 1 Y N N -8.364 39.699 -37.610 -5.099 -1.134 0.131 C23 KRE 17 KRE C24 C17 C 0 1 Y N N -10.392 37.945 -38.365 -2.850 0.397 -0.426 C24 KRE 18 KRE C25 C18 C 0 1 Y N N -9.727 38.695 -39.325 -4.096 0.986 -0.418 C25 KRE 19 KRE C26 C19 C 0 1 Y N N -8.712 39.573 -38.940 -5.226 0.222 -0.149 C26 KRE 20 KRE C28 C20 C 0 1 N N N -8.719 41.172 -40.967 -7.535 -0.164 0.164 C28 KRE 21 KRE C29 C21 C 0 1 N N N -7.812 41.504 -42.152 -8.906 0.513 0.083 C29 KRE 22 KRE C31 C22 C 0 1 N N N -5.898 41.485 -40.757 -7.902 2.620 0.725 C31 KRE 23 KRE C32 C23 C 0 1 N N N -6.770 41.136 -39.549 -6.532 1.944 0.805 C32 KRE 24 KRE N01 N1 N 0 1 N N N -12.696 35.059 -33.000 2.274 -3.505 -0.122 N01 KRE 25 KRE N07 N2 N 0 1 N N N -8.845 38.307 -29.632 5.593 -0.215 0.717 N07 KRE 26 KRE N18 N3 N 0 1 Y N N -12.574 35.977 -35.200 -0.057 -3.531 0.125 N18 KRE 27 KRE N27 N4 N 0 1 N N N -7.992 40.372 -39.941 -6.487 0.820 -0.142 N27 KRE 28 KRE N30 N5 N 0 1 N N N -6.619 42.171 -41.760 -8.950 1.636 1.030 N30 KRE 29 KRE O09 O2 O 0 1 N N N -6.499 37.264 -29.635 7.112 0.592 2.438 O09 KRE 30 KRE O14 O3 O 0 1 N N N -9.344 33.412 -30.029 3.547 1.577 -3.226 O14 KRE 31 KRE S08 S1 S 0 1 N N N -7.232 38.430 -29.134 5.955 1.034 1.742 S08 KRE 32 KRE H153 H1 H 0 0 N N N -9.849 32.183 -28.470 4.698 2.867 -4.357 H153 KRE 33 KRE H151 H2 H 0 0 N N N -9.588 33.911 -28.057 4.972 2.936 -2.600 H151 KRE 34 KRE H152 H3 H 0 0 N N N -11.075 33.412 -28.933 5.589 1.558 -3.543 H152 KRE 35 KRE H191 H4 H 0 0 N N N -12.461 36.781 -37.104 -2.120 -3.545 0.347 H191 KRE 36 KRE H121 H5 H 0 0 N N N -8.658 35.725 -28.823 5.467 1.242 -1.482 H121 KRE 37 KRE H161 H6 H 0 0 N N N -10.337 34.003 -32.377 1.466 0.160 -2.516 H161 KRE 38 KRE H171 H7 H 0 0 N N N -9.152 37.549 -34.512 -0.316 0.213 -0.655 H171 KRE 39 KRE H051 H8 H 0 0 N N N -9.902 38.248 -32.058 3.278 -1.449 1.017 H051 KRE 40 KRE H101 H9 H 0 0 N N N -7.132 40.839 -29.263 4.481 0.213 3.460 H101 KRE 41 KRE H103 H10 H 0 0 N N N -5.496 40.097 -29.317 4.646 1.984 3.526 H103 KRE 42 KRE H102 H11 H 0 0 N N N -6.547 40.063 -30.774 3.617 1.232 2.283 H102 KRE 43 KRE H221 H12 H 0 0 N N N -8.765 39.041 -35.612 -3.756 -2.780 0.346 H221 KRE 44 KRE H231 H13 H 0 0 N N N -7.578 40.379 -37.316 -5.977 -1.724 0.349 H231 KRE 45 KRE H241 H14 H 0 0 N N N -11.181 37.267 -38.656 -1.974 0.990 -0.644 H241 KRE 46 KRE H251 H15 H 0 0 N N N -9.994 38.600 -40.367 -4.197 2.039 -0.635 H251 KRE 47 KRE H282 H16 H 0 0 N N N -9.070 42.109 -40.510 -7.383 -0.558 1.168 H282 KRE 48 KRE H281 H17 H 0 0 N N N -9.583 40.594 -41.327 -7.489 -0.980 -0.558 H281 KRE 49 KRE H291 H18 H 0 0 N N N -8.365 42.152 -42.848 -9.070 0.883 -0.928 H291 KRE 50 KRE H292 H19 H 0 0 N N N -7.541 40.567 -42.661 -9.683 -0.208 0.338 H292 KRE 51 KRE H311 H20 H 0 0 N N N -5.497 40.554 -41.184 -7.948 3.436 1.446 H311 KRE 52 KRE H312 H21 H 0 0 N N N -5.067 42.122 -40.421 -8.055 3.015 -0.280 H312 KRE 53 KRE H322 H22 H 0 0 N N N -6.179 40.526 -38.849 -5.755 2.664 0.550 H322 KRE 54 KRE H321 H23 H 0 0 N N N -7.078 42.068 -39.053 -6.368 1.574 1.817 H321 KRE 55 KRE H011 H24 H 0 0 N N N -13.571 34.727 -33.353 3.088 -3.013 -0.312 H011 KRE 56 KRE H012 H25 H 0 0 N N N -12.128 34.281 -32.732 2.316 -4.454 0.078 H012 KRE 57 KRE H071 H26 H 0 0 N N N -9.035 39.092 -30.221 6.143 -1.014 0.712 H071 KRE 58 KRE H301 H27 H 0 0 N N N -6.031 42.268 -42.563 -9.862 2.069 1.035 H301 KRE 59 # # 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 KRE C29 N30 SING N N 1 KRE C29 C28 SING N N 2 KRE N30 C31 SING N N 3 KRE C28 N27 SING N N 4 KRE C31 C32 SING N N 5 KRE N27 C32 SING N N 6 KRE N27 C26 SING N N 7 KRE C25 C26 DOUB Y N 8 KRE C25 C24 SING Y N 9 KRE C26 C23 SING Y N 10 KRE C24 C21 DOUB Y N 11 KRE C23 C22 DOUB Y N 12 KRE C21 C22 SING Y N 13 KRE C21 C20 SING N N 14 KRE C19 C20 DOUB Y N 15 KRE C19 N18 SING Y N 16 KRE C20 C17 SING Y N 17 KRE N18 C02 DOUB Y N 18 KRE C17 C03 DOUB Y N 19 KRE C02 C03 SING Y N 20 KRE C02 N01 SING N N 21 KRE C03 C04 SING N N 22 KRE C04 C16 DOUB Y N 23 KRE C04 C05 SING Y N 24 KRE C16 C13 SING Y N 25 KRE C05 C06 DOUB Y N 26 KRE C13 O14 SING N N 27 KRE C13 C12 DOUB Y N 28 KRE C06 C12 SING Y N 29 KRE C06 N07 SING N N 30 KRE O14 C15 SING N N 31 KRE C10 S08 SING N N 32 KRE O09 S08 DOUB N N 33 KRE N07 S08 SING N N 34 KRE S08 O11 DOUB N N 35 KRE C15 H153 SING N N 36 KRE C15 H151 SING N N 37 KRE C15 H152 SING N N 38 KRE C19 H191 SING N N 39 KRE C12 H121 SING N N 40 KRE C16 H161 SING N N 41 KRE C17 H171 SING N N 42 KRE C05 H051 SING N N 43 KRE C10 H101 SING N N 44 KRE C10 H103 SING N N 45 KRE C10 H102 SING N N 46 KRE C22 H221 SING N N 47 KRE C23 H231 SING N N 48 KRE C24 H241 SING N N 49 KRE C25 H251 SING N N 50 KRE C28 H282 SING N N 51 KRE C28 H281 SING N N 52 KRE C29 H291 SING N N 53 KRE C29 H292 SING N N 54 KRE C31 H311 SING N N 55 KRE C31 H312 SING N N 56 KRE C32 H322 SING N N 57 KRE C32 H321 SING N N 58 KRE N01 H011 SING N N 59 KRE N01 H012 SING N N 60 KRE N07 H071 SING N N 61 KRE N30 H301 SING N N 62 # # 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 KRE InChI InChI 1.03 "InChI=1S/C23H27N5O3S/c1-31-21-12-17(11-19(14-21)27-32(2,29)30)22-13-18(15-26-23(22)24)16-3-5-20(6-4-16)28-9-7-25-8-10-28/h3-6,11-15,25,27H,7-10H2,1-2H3,(H2,24,26)" KRE InChIKey InChI 1.03 WTNLXMJMLHJDKF-UHFFFAOYSA-N KRE SMILES_CANONICAL CACTVS 3.385 "COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4" KRE SMILES CACTVS 3.385 "COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4" KRE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)NS(=O)(=O)C)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4" KRE SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)NS(=O)(=O)C)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4" # _pdbx_chem_comp_identifier.comp_id KRE _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}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KRE "Create component" 2019-06-18 EBI KRE "Initial release" 2019-10-16 RCSB ##