data_K5A # _chem_comp.id K5A _chem_comp.name "4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N6 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-03 _chem_comp.pdbx_modified_date 2018-07-27 _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 548.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K5A _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 6C0L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 K5A C01 C1 C 0 1 N N N 49.159 -23.745 37.758 4.155 -1.570 -2.694 C01 K5A 1 K5A C02 C2 C 0 1 Y N N 49.602 -25.066 38.319 3.697 -2.200 -1.403 C02 K5A 2 K5A C03 C3 C 0 1 Y N N 48.562 -25.889 38.825 2.802 -3.246 -1.428 C03 K5A 3 K5A C04 C4 C 0 1 Y N N 48.835 -27.134 39.368 2.379 -3.829 -0.230 C04 K5A 4 K5A C05 C5 C 0 1 N N N 47.899 -28.081 39.920 1.449 -4.918 -0.251 C05 K5A 5 K5A C07 C6 C 0 1 Y N N 50.151 -27.587 39.421 2.866 -3.348 0.988 C07 K5A 6 K5A C08 C7 C 0 1 Y N N 51.211 -26.816 38.937 3.761 -2.301 1.003 C08 K5A 7 K5A C09 C8 C 0 1 N N N 52.596 -27.381 39.043 4.288 -1.780 2.316 C09 K5A 8 K5A C10 C9 C 0 1 Y N N 50.930 -25.549 38.355 4.183 -1.727 -0.190 C10 K5A 9 K5A C12 C10 C 0 1 Y N N 52.476 -24.887 36.644 4.580 0.563 -0.102 C12 K5A 10 K5A C14 C11 C 0 1 Y N N 52.560 -26.044 34.555 2.786 2.008 0.005 C14 K5A 11 K5A C16 C12 C 0 1 N N N 51.127 -28.146 34.010 0.523 1.019 0.015 C16 K5A 12 K5A C17 C13 C 0 1 N N N 50.765 -28.992 32.764 0.341 0.476 1.435 C17 K5A 13 K5A C18 C14 C 0 1 N N N 49.758 -30.081 33.103 -0.635 -0.703 1.404 C18 K5A 14 K5A C20 C15 C 0 1 N N N 48.994 -31.817 35.014 -2.929 -1.327 0.945 C20 K5A 15 K5A C21 C16 C 0 1 Y N N 49.826 -33.020 35.382 -4.288 -0.767 0.613 C21 K5A 16 K5A C22 C17 C 0 1 Y N N 51.062 -33.267 34.827 -5.086 -0.249 1.616 C22 K5A 17 K5A C23 C18 C 0 1 Y N N 51.769 -34.405 35.217 -6.333 0.265 1.312 C23 K5A 18 K5A C24 C19 C 0 1 Y N N 51.310 -35.346 36.155 -6.782 0.261 0.005 C24 K5A 19 K5A C29 C20 C 0 1 Y N N 50.037 -35.035 36.682 -5.984 -0.256 -0.999 C29 K5A 20 K5A C30 C21 C 0 1 Y N N 49.312 -33.914 36.315 -4.735 -0.766 -0.695 C30 K5A 21 K5A C31 C22 C 0 1 N N N 50.570 -30.149 35.539 -1.783 0.225 -0.518 C31 K5A 22 K5A C32 C23 C 0 1 N N N 51.603 -29.115 35.129 -0.841 1.431 -0.544 C32 K5A 23 K5A C34 C24 C 0 1 Y N N 53.867 -24.158 34.855 4.910 2.950 -0.009 C34 K5A 24 K5A C35 C25 C 0 1 Y N N 54.827 -23.115 34.486 5.898 3.947 0.007 C35 K5A 25 K5A C36 C26 C 0 1 Y N N 55.036 -22.236 35.493 7.149 3.518 -0.047 C36 K5A 26 K5A C38 C27 C 0 1 Y N N 53.402 -23.960 36.162 5.449 1.663 -0.079 C38 K5A 27 K5A N06 N1 N 0 1 N N N 47.144 -28.842 40.363 0.711 -5.782 -0.267 N06 K5A 28 K5A N13 N2 N 0 1 Y N N 52.018 -25.938 35.882 3.272 0.774 -0.062 N13 K5A 29 K5A N15 N3 N 0 1 N N N 52.151 -27.088 33.711 1.411 2.184 0.046 N15 K5A 30 K5A N19 N4 N 0 1 N N N 49.988 -30.904 34.420 -1.925 -0.257 0.862 N19 K5A 31 K5A N26 N5 N 0 1 N N N 52.555 -37.656 35.303 -8.171 2.525 -0.716 N26 K5A 32 K5A N33 N6 N 0 1 Y N N 53.481 -25.156 34.026 3.562 3.070 0.034 N33 K5A 33 K5A O11 O1 O 0 1 N N N 51.992 -24.745 37.931 5.070 -0.699 -0.170 O11 K5A 34 K5A O27 O2 O 0 1 N N N 51.321 -37.584 37.427 -8.772 0.301 -1.600 O27 K5A 35 K5A O28 O3 O 0 1 N N N 53.417 -36.417 37.226 -9.137 0.845 0.812 O28 K5A 36 K5A S25 S1 S 0 1 N N N 52.172 -36.764 36.645 -8.371 0.915 -0.383 S25 K5A 37 K5A S37 S2 S 0 1 Y N N 54.112 -22.585 36.895 7.203 1.765 -0.123 S37 K5A 38 K5A H1 H1 H 0 1 N N N 48.930 -23.859 36.688 5.043 -2.088 -3.056 H1 K5A 39 K5A H2 H2 H 0 1 N N N 48.259 -23.404 38.291 3.361 -1.647 -3.437 H2 K5A 40 K5A H3 H3 H 0 1 N N N 49.963 -23.005 37.884 4.391 -0.520 -2.522 H3 K5A 41 K5A H4 H4 H 0 1 N N N 47.541 -25.539 38.786 2.428 -3.615 -2.371 H4 K5A 42 K5A H5 H5 H 0 1 N N N 50.357 -28.558 39.847 2.542 -3.795 1.916 H5 K5A 43 K5A H6 H6 H 0 1 N N N 53.045 -27.075 40.000 5.195 -2.321 2.583 H6 K5A 44 K5A H7 H7 H 0 1 N N N 52.549 -28.479 38.994 4.513 -0.718 2.222 H7 K5A 45 K5A H8 H8 H 0 1 N N N 53.210 -27.003 38.212 3.536 -1.925 3.092 H8 K5A 46 K5A H9 H9 H 0 1 N N N 50.209 -27.652 34.361 0.958 0.245 -0.618 H9 K5A 47 K5A H10 H10 H 0 1 N N N 51.680 -29.461 32.372 1.303 0.141 1.823 H10 K5A 48 K5A H11 H11 H 0 1 N N N 50.333 -28.332 31.997 -0.058 1.261 2.077 H11 K5A 49 K5A H12 H12 H 0 1 N N N 48.771 -29.602 33.183 -0.230 -1.493 0.773 H12 K5A 50 K5A H13 H13 H 0 1 N N N 49.752 -30.795 32.266 -0.779 -1.083 2.415 H13 K5A 51 K5A H14 H14 H 0 1 N N N 48.527 -31.370 35.904 -2.941 -1.735 1.955 H14 K5A 52 K5A H15 H15 H 0 1 N N N 48.214 -32.082 34.285 -2.678 -2.116 0.236 H15 K5A 53 K5A H16 H16 H 0 1 N N N 51.479 -32.588 34.098 -4.735 -0.246 2.638 H16 K5A 54 K5A H17 H17 H 0 1 N N N 52.736 -34.575 34.767 -6.956 0.669 2.096 H17 K5A 55 K5A H18 H18 H 0 1 N N N 49.606 -35.707 37.410 -6.335 -0.260 -2.020 H18 K5A 56 K5A H19 H19 H 0 1 N N N 48.343 -33.733 36.755 -4.110 -1.166 -1.479 H19 K5A 57 K5A H20 H20 H 0 1 N N N 49.755 -29.631 36.065 -2.760 0.519 -0.903 H20 K5A 58 K5A H21 H21 H 0 1 N N N 51.051 -30.864 36.223 -1.372 -0.570 -1.140 H21 K5A 59 K5A H22 H22 H 0 1 N N N 52.497 -29.645 34.769 -1.259 2.232 0.067 H22 K5A 60 K5A H23 H23 H 0 1 N N N 51.863 -28.517 36.015 -0.724 1.779 -1.571 H23 K5A 61 K5A H24 H24 H 0 1 N N N 55.311 -23.055 33.523 5.653 4.997 0.059 H24 K5A 62 K5A H25 H25 H 0 1 N N N 55.716 -21.400 35.421 8.018 4.159 -0.044 H25 K5A 63 K5A H26 H26 H 0 1 N N N 52.989 -27.593 33.501 1.038 3.077 0.094 H26 K5A 64 K5A H28 H28 H 0 1 N N N 53.054 -38.478 35.579 -7.287 2.923 -0.672 H28 K5A 65 K5A H29 H29 H 0 1 N N N 51.716 -37.920 34.828 -8.937 3.070 -0.954 H29 K5A 66 # 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 K5A C17 C18 SING N N 1 K5A C17 C16 SING N N 2 K5A C18 N19 SING N N 3 K5A N15 C16 SING N N 4 K5A N15 C14 SING N N 5 K5A C16 C32 SING N N 6 K5A N33 C14 DOUB Y N 7 K5A N33 C34 SING Y N 8 K5A N19 C20 SING N N 9 K5A N19 C31 SING N N 10 K5A C35 C34 SING Y N 11 K5A C35 C36 DOUB Y N 12 K5A C14 N13 SING Y N 13 K5A C22 C23 DOUB Y N 14 K5A C22 C21 SING Y N 15 K5A C34 C38 DOUB Y N 16 K5A C20 C21 SING N N 17 K5A C32 C31 SING N N 18 K5A C23 C24 SING Y N 19 K5A N26 S25 SING N N 20 K5A C21 C30 DOUB Y N 21 K5A C36 S37 SING Y N 22 K5A N13 C12 DOUB Y N 23 K5A C24 S25 SING N N 24 K5A C24 C29 DOUB Y N 25 K5A C38 C12 SING Y N 26 K5A C38 S37 SING Y N 27 K5A C30 C29 SING Y N 28 K5A C12 O11 SING N N 29 K5A S25 O28 DOUB N N 30 K5A S25 O27 DOUB N N 31 K5A C01 C02 SING N N 32 K5A O11 C10 SING N N 33 K5A C02 C10 DOUB Y N 34 K5A C02 C03 SING Y N 35 K5A C10 C08 SING Y N 36 K5A C03 C04 DOUB Y N 37 K5A C08 C09 SING N N 38 K5A C08 C07 DOUB Y N 39 K5A C04 C07 SING Y N 40 K5A C04 C05 SING N N 41 K5A C05 N06 TRIP N N 42 K5A C01 H1 SING N N 43 K5A C01 H2 SING N N 44 K5A C01 H3 SING N N 45 K5A C03 H4 SING N N 46 K5A C07 H5 SING N N 47 K5A C09 H6 SING N N 48 K5A C09 H7 SING N N 49 K5A C09 H8 SING N N 50 K5A C16 H9 SING N N 51 K5A C17 H10 SING N N 52 K5A C17 H11 SING N N 53 K5A C18 H12 SING N N 54 K5A C18 H13 SING N N 55 K5A C20 H14 SING N N 56 K5A C20 H15 SING N N 57 K5A C22 H16 SING N N 58 K5A C23 H17 SING N N 59 K5A C29 H18 SING N N 60 K5A C30 H19 SING N N 61 K5A C31 H20 SING N N 62 K5A C31 H21 SING N N 63 K5A C32 H22 SING N N 64 K5A C32 H23 SING N N 65 K5A C35 H24 SING N N 66 K5A C36 H25 SING N N 67 K5A N15 H26 SING N N 68 K5A N26 H28 SING N N 69 K5A N26 H29 SING N N 70 # 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 K5A SMILES ACDLabs 12.01 "Cc1c(c(cc(c1)C#N)C)Oc3c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N)(=O)=O" K5A InChI InChI 1.03 "InChI=1S/C27H28N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,9,12-14,21H,7-8,10-11,16H2,1-2H3,(H2,29,34,35)(H,30,31,32)" K5A InChIKey InChI 1.03 ZTRXHQCTETXYCC-UHFFFAOYSA-N K5A SMILES_CANONICAL CACTVS 3.385 "Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N" K5A SMILES CACTVS 3.385 "Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N" K5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C#N" K5A SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C#N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier K5A "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide" K5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[4-[[4-(4-cyano-2,6-dimethyl-phenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K5A "Create component" 2018-01-03 RCSB K5A "Initial release" 2018-08-01 RCSB #