data_KKR # _chem_comp.id KKR _chem_comp.name ;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4- dione ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 573.709 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KKR _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 3ZIM _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 KKR C1 C1 C 0 1 N N N -32.938 13.867 29.817 9.038 2.512 -2.382 C1 KKR 1 KKR C2 C2 C 0 1 N N N -31.986 14.148 28.681 9.972 1.454 -1.855 C2 KKR 2 KKR C3 C3 C 0 1 N N N -32.218 13.158 27.567 11.461 1.609 -2.026 C3 KKR 3 KKR C4 C4 C 0 1 N N N -30.531 14.124 29.146 9.481 0.378 -1.237 C4 KKR 4 KKR C5 C5 C 0 1 N N N -30.117 12.824 29.689 8.035 0.227 -1.071 C5 KKR 5 KKR O6 O6 O 0 1 N N N -30.437 12.492 30.812 7.283 1.079 -1.495 O6 KKR 6 KKR C7 C7 C 0 1 N N N -29.253 11.905 28.869 7.480 -0.988 -0.373 C7 KKR 7 KKR C8 C8 C 0 1 N N N -27.803 12.154 29.293 5.953 -0.900 -0.333 C8 KKR 8 KKR C9 C9 C 0 1 N N N -26.783 11.429 28.437 5.398 -2.115 0.365 C9 KKR 9 KKR O10 O10 O 0 1 N N N -27.179 10.697 27.549 6.149 -2.967 0.789 O10 KKR 10 KKR N11 N11 N 0 1 N N N -25.440 11.583 28.658 4.066 -2.254 0.518 N11 KKR 11 KKR C12 C12 C 0 1 N N N -24.880 12.465 29.710 3.503 -3.432 1.196 C12 KKR 12 KKR C13 C13 C 0 1 N N N -23.956 11.646 30.612 2.534 -2.951 2.281 C13 KKR 13 KKR N14 N14 N 0 1 N N N -22.853 11.133 29.786 1.543 -2.047 1.683 N14 KKR 14 KKR C15 C15 C 0 1 N N N -23.370 10.211 28.749 2.182 -0.839 1.143 C15 KKR 15 KKR C16 C16 C 0 1 N N N -24.408 10.899 27.837 3.137 -1.230 0.017 C16 KKR 16 KKR C17 C17 C 0 1 N N N -21.836 10.504 30.642 0.495 -1.699 2.651 C17 KKR 17 KKR C18 C18 C 0 1 Y N N -20.481 10.492 29.985 -0.624 -0.979 1.944 C18 KKR 18 KKR C19 C19 C 0 1 Y N N -20.066 9.545 29.166 -1.672 -1.577 1.401 C19 KKR 19 KKR C20 C20 C 0 1 Y N N -18.780 9.694 28.679 -2.624 -0.686 0.773 C20 KKR 20 KKR N21 N21 N 0 1 Y N N -18.123 8.840 27.816 -3.783 -0.963 0.137 N21 KKR 21 KKR C22 C22 C 0 1 Y N N -16.865 9.107 27.378 -4.523 -0.000 -0.377 C22 KKR 22 KKR N23 N23 N 0 1 Y N N -16.260 10.211 27.829 -4.175 1.281 -0.299 N23 KKR 23 KKR C24 C24 C 0 1 Y N N -16.787 11.086 28.710 -3.054 1.643 0.308 C24 KKR 24 KKR C25 C25 C 0 1 Y N N -18.124 10.830 29.157 -2.231 0.651 0.871 C25 KKR 25 KKR S26 S26 S 0 1 Y N N -19.258 11.648 30.231 -0.708 0.761 1.740 S26 KKR 26 KKR N27 N27 N 0 1 N N N -16.024 12.175 29.165 -2.698 2.980 0.386 N27 KKR 27 KKR C28 C28 C 0 1 N N N -16.620 13.389 29.794 -3.702 3.832 -0.268 C28 KKR 28 KKR C29 C29 C 0 1 N N N -15.755 14.663 29.802 -3.240 5.291 -0.211 C29 KKR 29 KKR O30 O30 O 0 1 N N N -14.376 14.348 29.852 -3.019 5.663 1.153 O30 KKR 30 KKR C31 C31 C 0 1 N N N -13.968 13.473 28.805 -2.046 4.854 1.819 C31 KKR 31 KKR C32 C32 C 0 1 N N N -14.544 12.100 29.157 -2.496 3.391 1.783 C32 KKR 32 KKR C33 C33 C 0 1 Y N N -16.208 8.179 26.410 -5.785 -0.358 -1.064 C33 KKR 33 KKR C34 C34 C 0 1 Y N N -16.833 6.995 25.966 -6.586 0.631 -1.615 C34 KKR 34 KKR C35 C35 C 0 1 Y N N -16.219 6.124 25.076 -7.767 0.299 -2.260 C35 KKR 35 KKR C36 C36 C 0 1 Y N N -15.001 6.385 24.533 -8.167 -1.015 -2.365 C36 KKR 36 KKR C37 C37 C 0 1 Y N N -14.317 7.550 24.882 -7.383 -2.030 -1.822 C37 KKR 37 KKR N38 N38 N 0 1 Y N N -13.147 8.056 24.516 -7.507 -3.395 -1.766 N38 KKR 38 KKR N39 N39 N 0 1 Y N N -12.946 9.172 25.107 -6.396 -3.904 -1.083 N39 KKR 39 KKR C40 C40 C 0 1 Y N N -13.941 9.479 25.911 -5.613 -2.926 -0.727 C40 KKR 40 KKR C41 C41 C 0 1 Y N N -14.884 8.460 25.830 -6.179 -1.709 -1.170 C41 KKR 41 KKR H11C H11C H 0 0 N N N -32.766 14.591 30.628 9.618 3.307 -2.851 H11C KKR 42 KKR H12C H12C H 0 0 N N N -33.974 13.958 29.458 8.366 2.070 -3.117 H12C KKR 43 KKR H13C H13C H 0 0 N N N -32.768 12.848 30.194 8.456 2.925 -1.559 H13C KKR 44 KKR H31C H31C H 0 0 N N N -31.522 13.366 26.740 11.872 2.140 -1.168 H31C KKR 45 KKR H32C H32C H 0 0 N N N -32.048 12.138 27.942 11.924 0.625 -2.100 H32C KKR 46 KKR H33C H33C H 0 0 N N N -33.253 13.248 27.206 11.665 2.175 -2.935 H33C KKR 47 KKR H4C H4C H 0 1 N N N -29.873 14.978 29.082 10.150 -0.381 -0.859 H4C KKR 48 KKR H71C H71C H 0 0 N N N -29.528 10.857 29.061 7.778 -1.886 -0.914 H71C KKR 49 KKR H72C H72C H 0 0 N N N -29.377 12.126 27.799 7.868 -1.031 0.645 H72C KKR 50 KKR H81C H81C H 0 0 N N N -27.604 13.234 29.230 5.655 -0.002 0.208 H81C KKR 51 KKR H82C H82C H 0 0 N N N -27.683 11.819 30.334 5.565 -0.857 -1.351 H82C KKR 52 KKR H121 H121 H 0 0 N N N -24.309 13.280 29.241 2.968 -4.049 0.475 H121 KKR 53 KKR H122 H122 H 0 0 N N N -25.699 12.889 30.310 4.306 -4.010 1.653 H122 KKR 54 KKR H161 H161 H 0 0 N N N -24.892 10.142 27.202 3.699 -0.353 -0.306 H161 KKR 55 KKR H162 H162 H 0 0 N N N -23.899 11.639 27.202 2.566 -1.631 -0.821 H162 KKR 56 KKR H131 H131 H 0 0 N N N -23.556 12.284 31.414 2.024 -3.809 2.720 H131 KKR 57 KKR H132 H132 H 0 0 N N N -24.513 10.807 31.054 3.088 -2.422 3.056 H132 KKR 58 KKR H151 H151 H 0 0 N N N -22.529 9.862 28.132 1.418 -0.165 0.756 H151 KKR 59 KKR H152 H152 H 0 0 N N N -23.845 9.350 29.243 2.741 -0.339 1.934 H152 KKR 60 KKR H171 H171 H 0 0 N N N -21.769 11.065 31.586 0.108 -2.610 3.110 H171 KKR 61 KKR H172 H172 H 0 0 N N N -22.139 9.468 30.852 0.912 -1.053 3.423 H172 KKR 62 KKR H19 H19 H 0 1 N N N -20.690 8.707 28.893 -1.807 -2.648 1.425 H19 KKR 63 KKR H281 H281 H 0 0 N N N -17.550 13.621 29.254 -3.816 3.527 -1.308 H281 KKR 64 KKR H282 H282 H 0 0 N N N -16.856 13.140 30.839 -4.656 3.732 0.249 H282 KKR 65 KKR H321 H321 H 0 0 N N N -14.186 11.796 30.152 -3.431 3.283 2.333 H321 KKR 66 KKR H322 H322 H 0 0 N N N -14.218 11.362 28.409 -1.730 2.763 2.240 H322 KKR 67 KKR H291 H291 H 0 0 N N N -15.958 15.240 28.887 -2.313 5.402 -0.773 H291 KKR 68 KKR H292 H292 H 0 0 N N N -16.016 15.268 30.683 -4.008 5.933 -0.643 H292 KKR 69 KKR H311 H311 H 0 0 N N N -14.367 13.819 27.840 -1.085 4.952 1.316 H311 KKR 70 KKR H312 H312 H 0 0 N N N -12.870 13.425 28.752 -1.951 5.179 2.855 H312 KKR 71 KKR H34 H34 H 0 1 N N N -17.822 6.758 26.330 -6.287 1.667 -1.541 H34 KKR 72 KKR H35 H35 H 0 1 N N N -16.726 5.209 24.806 -8.382 1.080 -2.684 H35 KKR 73 KKR H36 H36 H 0 1 N N N -14.562 5.691 23.831 -9.090 -1.258 -2.870 H36 KKR 74 KKR H38 H38 H 0 1 N N N -12.514 7.627 23.872 -8.237 -3.916 -2.134 H38 KKR 75 KKR H40 H40 H 0 1 N N N -14.013 10.365 26.525 -4.684 -3.028 -0.186 H40 KKR 76 # # 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 KKR C1 C2 SING N N 1 KKR C2 C3 SING N N 2 KKR C2 C4 DOUB N N 3 KKR C4 C5 SING N N 4 KKR C5 O6 DOUB N N 5 KKR C5 C7 SING N N 6 KKR C7 C8 SING N N 7 KKR C8 C9 SING N N 8 KKR C9 O10 DOUB N N 9 KKR C9 N11 SING N N 10 KKR N11 C12 SING N N 11 KKR N11 C16 SING N N 12 KKR C12 C13 SING N N 13 KKR C13 N14 SING N N 14 KKR N14 C15 SING N N 15 KKR N14 C17 SING N N 16 KKR C15 C16 SING N N 17 KKR C17 C18 SING N N 18 KKR C18 C19 DOUB Y N 19 KKR C18 S26 SING Y N 20 KKR C19 C20 SING Y N 21 KKR C20 N21 SING Y N 22 KKR C20 C25 DOUB Y N 23 KKR N21 C22 DOUB Y N 24 KKR C22 N23 SING Y N 25 KKR C22 C33 SING N N 26 KKR N23 C24 DOUB Y N 27 KKR C24 C25 SING Y N 28 KKR C24 N27 SING N N 29 KKR C25 S26 SING Y N 30 KKR N27 C28 SING N N 31 KKR N27 C32 SING N N 32 KKR C28 C29 SING N N 33 KKR C29 O30 SING N N 34 KKR O30 C31 SING N N 35 KKR C31 C32 SING N N 36 KKR C33 C34 SING Y N 37 KKR C33 C41 DOUB Y N 38 KKR C34 C35 DOUB Y N 39 KKR C35 C36 SING Y N 40 KKR C36 C37 DOUB Y N 41 KKR C37 N38 SING Y N 42 KKR C37 C41 SING Y N 43 KKR N38 N39 SING Y N 44 KKR N39 C40 DOUB Y N 45 KKR C40 C41 SING Y N 46 KKR C1 H11C SING N N 47 KKR C1 H12C SING N N 48 KKR C1 H13C SING N N 49 KKR C3 H31C SING N N 50 KKR C3 H32C SING N N 51 KKR C3 H33C SING N N 52 KKR C4 H4C SING N N 53 KKR C7 H71C SING N N 54 KKR C7 H72C SING N N 55 KKR C8 H81C SING N N 56 KKR C8 H82C SING N N 57 KKR C12 H121 SING N N 58 KKR C12 H122 SING N N 59 KKR C16 H161 SING N N 60 KKR C16 H162 SING N N 61 KKR C13 H131 SING N N 62 KKR C13 H132 SING N N 63 KKR C15 H151 SING N N 64 KKR C15 H152 SING N N 65 KKR C17 H171 SING N N 66 KKR C17 H172 SING N N 67 KKR C19 H19 SING N N 68 KKR C28 H281 SING N N 69 KKR C28 H282 SING N N 70 KKR C32 H321 SING N N 71 KKR C32 H322 SING N N 72 KKR C29 H291 SING N N 73 KKR C29 H292 SING N N 74 KKR C31 H311 SING N N 75 KKR C31 H312 SING N N 76 KKR C34 H34 SING N N 77 KKR C35 H35 SING N N 78 KKR C36 H36 SING N N 79 KKR N38 H38 SING N N 80 KKR C40 H40 SING N N 81 # # 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 KKR SMILES ACDLabs 12.01 "O=C(\C=C(/C)C)CCC(=O)N1CCN(CC1)Cc3sc2c(nc(nc2c3)c5cccc4nncc45)N6CCOCC6" KKR InChI InChI 1.03 "InChI=1S/C30H35N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-18H,6-15,19H2,1-2H3,(H,31,34)" KKR InChIKey InChI 1.03 DLNUPKDFXMWRFP-UHFFFAOYSA-N KKR SMILES_CANONICAL CACTVS 3.385 "CC(C)=CC(=O)CCC(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc6[nH]ncc56" KKR SMILES CACTVS 3.385 "CC(C)=CC(=O)CCC(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc6[nH]ncc56" KKR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=CC(=O)CCC(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6)C" KKR SMILES "OpenEye OEToolkits" 1.9.2 "CC(=CC(=O)CCC(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6)C" # # 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 KKR "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione" KKR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KKR "Create component" 2013-01-09 EBI KKR "Create component" 2013-01-16 EBI KKR "Initial release" 2013-02-08 RCSB KKR "Modify descriptor" 2014-09-05 RCSB KKR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KKR _pdbx_chem_comp_synonyms.name "1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##