data_KJB # _chem_comp.id KJB _chem_comp.name "3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H33 F3 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-22 _chem_comp.pdbx_modified_date 2022-07-26 _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 570.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJB _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 6RSU _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 KJB C4 C1 C 0 1 Y N N -3.888 -29.669 -9.024 -3.052 3.658 -0.676 C4 KJB 1 KJB C14 C2 C 0 1 N N N -4.930 -22.196 -8.454 -7.524 -3.509 -0.896 C14 KJB 2 KJB C5 C3 C 0 1 Y N N -5.137 -29.307 -9.488 -2.431 2.963 0.354 C5 KJB 3 KJB C6 C4 C 0 1 N N R -6.273 -29.143 -8.543 -3.240 2.363 1.475 C6 KJB 4 KJB C11 C5 C 0 1 N N N -6.468 -24.091 -8.683 -6.992 -1.331 0.164 C11 KJB 5 KJB C8 C6 C 0 1 N N N -6.050 -27.066 -7.394 -4.170 0.797 -0.121 C8 KJB 6 KJB C9 C7 C 0 1 N N N -6.823 -25.816 -7.005 -5.475 0.346 -0.785 C9 KJB 7 KJB C13 C8 C 0 1 N N N -5.503 -23.377 -7.667 -6.726 -2.211 -1.031 C13 KJB 8 KJB N2 N1 N 0 1 Y N N -3.217 -29.816 -11.200 -0.970 4.053 -1.690 N2 KJB 9 KJB C3 C9 C 0 1 Y N N -2.854 -29.909 -9.914 -2.283 4.192 -1.690 C3 KJB 10 KJB C1 C10 C 0 1 Y N N -4.310 -29.399 -11.724 -0.342 3.402 -0.723 C1 KJB 11 KJB C18 C11 C 0 1 N N N -7.951 -25.871 -9.245 -6.639 0.746 1.419 C18 KJB 12 KJB C19 C12 C 0 1 N N N -7.120 -27.118 -9.590 -5.288 1.181 1.997 C19 KJB 13 KJB C20 C13 C 0 1 N N N -5.735 -29.648 -7.186 -3.597 3.453 2.487 C20 KJB 14 KJB C21 C14 C 0 1 Y N N -5.499 -29.272 -10.809 -1.055 2.835 0.328 C21 KJB 15 KJB C23 C15 C 0 1 N N S -3.689 -30.099 -13.859 1.745 2.561 0.303 C23 KJB 16 KJB C25 C16 C 0 1 Y N N -3.118 -30.296 -15.797 2.925 0.608 -0.060 C25 KJB 17 KJB C26 C17 C 0 1 Y N N -1.929 -30.319 -14.900 3.850 1.646 0.032 C26 KJB 18 KJB C27 C18 C 0 1 Y N N -0.621 -30.576 -15.309 5.205 1.377 -0.096 C27 KJB 19 KJB C28 C19 C 0 1 Y N N -0.383 -30.884 -16.627 5.639 0.071 -0.316 C28 KJB 20 KJB C29 C20 C 0 1 Y N N -1.425 -30.902 -17.531 4.709 -0.964 -0.407 C29 KJB 21 KJB C30 C21 C 0 1 Y N N -2.719 -30.658 -17.078 3.363 -0.695 -0.279 C30 KJB 22 KJB C31 C22 C 0 1 Y N N 0.884 -31.142 -17.117 7.086 -0.216 -0.453 C31 KJB 23 KJB C32 C23 C 0 1 Y N N 2.052 -31.071 -16.389 7.625 -1.415 0.037 C32 KJB 24 KJB C33 C24 C 0 1 Y N N 3.257 -31.318 -17.029 8.987 -1.633 -0.119 C33 KJB 25 KJB C35 C25 C 0 1 Y N N 2.152 -31.512 -19.012 9.184 0.405 -1.169 C35 KJB 26 KJB C38 C26 C 0 1 N N N 3.116 -31.390 -14.415 7.488 -3.470 1.224 C38 KJB 27 KJB C39 C27 C 0 1 N N N 3.112 -32.909 -14.605 6.621 -4.041 2.348 C39 KJB 28 KJB C40 C28 C 0 1 N N N 2.490 -30.949 -13.112 7.698 -4.538 0.149 C40 KJB 29 KJB F15 F1 F 0 1 N N N -4.027 -21.506 -7.786 -8.890 -3.212 -0.832 F15 KJB 30 KJB F16 F2 F 0 1 N N N -5.934 -21.385 -8.741 -7.277 -4.325 -2.005 F16 KJB 31 KJB F17 F3 F 0 1 N N N -4.464 -22.485 -9.643 -7.136 -4.176 0.270 F17 KJB 32 KJB N10 N2 N 0 1 N N N -7.033 -25.188 -8.254 -6.393 -0.128 0.262 N10 KJB 33 KJB N22 N3 N 0 1 N N N -4.365 -29.618 -13.088 1.042 3.280 -0.762 N22 KJB 34 KJB N24 N4 N 0 1 N N N -3.956 -30.064 -14.983 1.629 1.113 0.099 N24 KJB 35 KJB N34 N5 N 0 1 Y N N 3.286 -31.528 -18.329 9.723 -0.711 -0.720 N34 KJB 36 KJB N36 N6 N 0 1 Y N N 0.988 -31.285 -18.430 7.897 0.656 -1.049 N36 KJB 37 KJB N41 N7 N 0 1 N N N -2.156 -29.939 -13.688 3.181 2.859 0.254 N41 KJB 38 KJB N7 N8 N 0 1 N N N -6.903 -27.857 -8.305 -4.472 1.778 0.930 N7 KJB 39 KJB O12 O1 O 0 1 N N N -6.731 -23.608 -9.772 -7.747 -1.706 1.036 O12 KJB 40 KJB O37 O2 O 0 1 N N N 2.016 -30.857 -15.067 6.835 -2.337 0.648 O37 KJB 41 KJB H1 H1 H 0 1 N N N -3.716 -29.766 -7.962 -4.125 3.777 -0.685 H1 KJB 42 KJB H2 H2 H 0 1 N N N -7.059 -29.848 -8.852 -2.656 1.586 1.969 H2 KJB 43 KJB H3 H3 H 0 1 N N N -5.814 -27.655 -6.496 -3.669 -0.065 0.320 H3 KJB 44 KJB H4 H4 H 0 1 N N N -5.117 -26.786 -7.904 -3.520 1.253 -0.868 H4 KJB 45 KJB H5 H5 H 0 1 N N N -6.233 -25.176 -6.332 -5.925 1.185 -1.314 H5 KJB 46 KJB H6 H6 H 0 1 N N N -7.778 -26.073 -6.523 -5.268 -0.462 -1.488 H6 KJB 47 KJB H7 H7 H 0 1 N N N -6.058 -23.025 -6.785 -5.662 -2.442 -1.081 H7 KJB 48 KJB H8 H8 H 0 1 N N N -4.701 -24.058 -7.348 -7.028 -1.690 -1.940 H8 KJB 49 KJB H9 H9 H 0 1 N N N -1.849 -30.149 -9.600 -2.762 4.729 -2.496 H9 KJB 50 KJB H10 H10 H 0 1 N N N -8.129 -25.244 -10.131 -7.203 0.201 2.176 H10 KJB 51 KJB H11 H11 H 0 1 N N N -8.914 -26.140 -8.787 -7.205 1.622 1.102 H11 KJB 52 KJB H12 H12 H 0 1 N N N -7.665 -27.752 -10.305 -5.450 1.916 2.785 H12 KJB 53 KJB H13 H13 H 0 1 N N N -6.154 -26.822 -10.025 -4.772 0.314 2.408 H13 KJB 54 KJB H14 H14 H 0 1 N N N -6.522 -29.560 -6.423 -4.182 3.019 3.298 H14 KJB 55 KJB H15 H15 H 0 1 N N N -5.433 -30.701 -7.281 -2.683 3.887 2.891 H15 KJB 56 KJB H16 H16 H 0 1 N N N -4.866 -29.043 -6.888 -4.181 4.230 1.994 H16 KJB 57 KJB H17 H17 H 0 1 N N N -6.517 -29.166 -11.153 -0.539 2.304 1.115 H17 KJB 58 KJB H18 H18 H 0 1 N N N -3.782 -31.170 -13.627 1.337 2.839 1.276 H18 KJB 59 KJB H19 H19 H 0 1 N N N 0.193 -30.534 -14.601 5.923 2.181 -0.025 H19 KJB 60 KJB H20 H20 H 0 1 N N N -1.240 -31.103 -18.576 5.043 -1.977 -0.578 H20 KJB 61 KJB H21 H21 H 0 1 N N N -3.507 -30.763 -17.810 2.645 -1.499 -0.350 H21 KJB 62 KJB H22 H22 H 0 1 N N N 4.175 -31.338 -16.460 9.440 -2.543 0.245 H22 KJB 63 KJB H23 H23 H 0 1 N N N 2.179 -31.690 -20.077 9.815 1.132 -1.657 H23 KJB 64 KJB H24 H24 H 0 1 N N N 4.087 -30.919 -14.628 8.454 -3.167 1.628 H24 KJB 65 KJB H25 H25 H 0 1 N N N 3.981 -33.346 -14.092 7.119 -4.906 2.787 H25 KJB 66 KJB H26 H26 H 0 1 N N N 2.188 -33.329 -14.182 6.472 -3.280 3.114 H26 KJB 67 KJB H27 H27 H 0 1 N N N 3.164 -33.144 -15.678 5.656 -4.345 1.944 H27 KJB 68 KJB H28 H28 H 0 1 N N N 3.147 -31.230 -12.275 8.315 -4.131 -0.652 H28 KJB 69 KJB H29 H29 H 0 1 N N N 2.355 -29.857 -13.121 8.196 -5.403 0.588 H29 KJB 70 KJB H30 H30 H 0 1 N N N 1.512 -31.438 -12.991 6.732 -4.842 -0.255 H30 KJB 71 KJB H31 H31 H 0 1 N N N -4.488 -28.695 -13.452 1.543 3.671 -1.496 H31 KJB 72 KJB H32 H32 H 0 1 N N N -4.296 -29.143 -15.172 0.806 0.600 0.077 H32 KJB 73 KJB H33 H33 H 0 1 N N N -1.765 -30.548 -12.998 3.592 3.731 0.354 H33 KJB 74 # 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 KJB C35 N36 DOUB Y N 1 KJB C35 N34 SING Y N 2 KJB N36 C31 SING Y N 3 KJB N34 C33 DOUB Y N 4 KJB C29 C30 DOUB Y N 5 KJB C29 C28 SING Y N 6 KJB C31 C28 SING N N 7 KJB C31 C32 DOUB Y N 8 KJB C30 C25 SING Y N 9 KJB C33 C32 SING Y N 10 KJB C28 C27 DOUB Y N 11 KJB C32 O37 SING N N 12 KJB C25 N24 SING N N 13 KJB C25 C26 DOUB Y N 14 KJB C27 C26 SING Y N 15 KJB O37 C38 SING N N 16 KJB N24 C23 SING N N 17 KJB C26 N41 SING N N 18 KJB C39 C38 SING N N 19 KJB C38 C40 SING N N 20 KJB C23 N41 SING N N 21 KJB C23 N22 SING N N 22 KJB N22 C1 SING N N 23 KJB C1 N2 DOUB Y N 24 KJB C1 C21 SING Y N 25 KJB N2 C3 SING Y N 26 KJB C21 C5 DOUB Y N 27 KJB C3 C4 DOUB Y N 28 KJB O12 C11 DOUB N N 29 KJB F17 C14 SING N N 30 KJB C19 C18 SING N N 31 KJB C19 N7 SING N N 32 KJB C5 C4 SING Y N 33 KJB C5 C6 SING N N 34 KJB C18 N10 SING N N 35 KJB F16 C14 SING N N 36 KJB C11 N10 SING N N 37 KJB C11 C13 SING N N 38 KJB C6 N7 SING N N 39 KJB C6 C20 SING N N 40 KJB C14 F15 SING N N 41 KJB C14 C13 SING N N 42 KJB N7 C8 SING N N 43 KJB N10 C9 SING N N 44 KJB C8 C9 SING N N 45 KJB C4 H1 SING N N 46 KJB C6 H2 SING N N 47 KJB C8 H3 SING N N 48 KJB C8 H4 SING N N 49 KJB C9 H5 SING N N 50 KJB C9 H6 SING N N 51 KJB C13 H7 SING N N 52 KJB C13 H8 SING N N 53 KJB C3 H9 SING N N 54 KJB C18 H10 SING N N 55 KJB C18 H11 SING N N 56 KJB C19 H12 SING N N 57 KJB C19 H13 SING N N 58 KJB C20 H14 SING N N 59 KJB C20 H15 SING N N 60 KJB C20 H16 SING N N 61 KJB C21 H17 SING N N 62 KJB C23 H18 SING N N 63 KJB C27 H19 SING N N 64 KJB C29 H20 SING N N 65 KJB C30 H21 SING N N 66 KJB C33 H22 SING N N 67 KJB C35 H23 SING N N 68 KJB C38 H24 SING N N 69 KJB C39 H25 SING N N 70 KJB C39 H26 SING N N 71 KJB C39 H27 SING N N 72 KJB C40 H28 SING N N 73 KJB C40 H29 SING N N 74 KJB C40 H30 SING N N 75 KJB N22 H31 SING N N 76 KJB N24 H32 SING N N 77 KJB N41 H33 SING N N 78 # 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 KJB SMILES ACDLabs 12.01 "CC(c1ccnc(NC2Nc3ccc(cc3N2)c2ncncc2OC(C)C)c1)N1CCN(CC1)C(=O)CC(F)(F)F" KJB InChI InChI 1.06 "InChI=1S/C28H33F3N8O2/c1-17(2)41-23-15-32-16-34-26(23)20-4-5-21-22(12-20)36-27(35-21)37-24-13-19(6-7-33-24)18(3)38-8-10-39(11-9-38)25(40)14-28(29,30)31/h4-7,12-13,15-18,27,35-36H,8-11,14H2,1-3H3,(H,33,37)/t18-,27+/m1/s1" KJB InChIKey InChI 1.06 PETZDHZEDSUUQC-CLYVBNDRSA-N KJB SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1cncnc1c2ccc3N[C@H](Nc4cc(ccn4)[C@@H](C)N5CCN(CC5)C(=O)CC(F)(F)F)Nc3c2" KJB SMILES CACTVS 3.385 "CC(C)Oc1cncnc1c2ccc3N[CH](Nc4cc(ccn4)[CH](C)N5CCN(CC5)C(=O)CC(F)(F)F)Nc3c2" KJB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccnc(c1)N[C@H]2Nc3ccc(cc3N2)c4c(cncn4)OC(C)C)N5CCN(CC5)C(=O)CC(F)(F)F" KJB SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1cncnc1c2ccc3c(c2)NC(N3)Nc4cc(ccn4)C(C)N5CCN(CC5)C(=O)CC(F)(F)F" # 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 KJB "SYSTEMATIC NAME" ACDLabs 12.01 "3,3,3-trifluoro-1-{4-[(1R)-1-(2-{[(2S,5M)-5-{5-[(propan-2-yl)oxy]pyrimidin-4-yl}-2,3-dihydro-1H-benzimidazol-2-yl]amino}pyridin-4-yl)ethyl]piperazin-1-yl}propan-1-one" KJB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJB "Create component" 2019-05-22 PDBE KJB "Initial release" 2020-04-01 RCSB KJB "Modify descriptor" 2022-07-26 RCSB #