data_QP1 # _chem_comp.id QP1 _chem_comp.name "N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 F 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 2019-12-05 _chem_comp.pdbx_modified_date 2020-04-17 _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 521.606 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QP1 _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 6V66 _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 QP1 C11 C1 C 0 1 Y N N 73.181 -10.201 -6.482 3.751 3.073 0.284 C11 QP1 1 QP1 C18 C2 C 0 1 N N N 73.621 -7.405 0.184 6.998 -1.224 0.162 C18 QP1 2 QP1 C19 C3 C 0 1 Y N N 73.609 -4.893 -6.211 -1.453 -0.886 -0.166 C19 QP1 3 QP1 C20 C4 C 0 1 Y N N 73.634 -5.842 -5.070 -0.082 -1.077 -0.257 C20 QP1 4 QP1 C21 C5 C 0 1 Y N N 72.918 -7.094 -5.206 0.771 -0.171 0.383 C21 QP1 5 QP1 C24 C6 C 0 1 Y N N 77.153 -1.825 -3.485 -6.441 -1.401 -0.292 C24 QP1 6 QP1 C25 C7 C 0 1 Y N N 77.156 -1.523 -4.936 -5.872 -2.655 -0.405 C25 QP1 7 QP1 C27 C8 C 0 1 Y N N 75.173 -3.177 -5.224 -3.699 -1.649 -0.631 C27 QP1 8 QP1 C29 C9 C 0 1 N N N 76.907 -1.032 -7.590 -4.830 -5.141 -0.620 C29 QP1 9 QP1 C30 C10 C 0 1 Y N N 75.162 -3.454 -3.775 -4.270 -0.391 -0.511 C30 QP1 10 QP1 C31 C11 C 0 1 N N N 75.318 -3.792 -0.777 -7.389 1.158 0.421 C31 QP1 11 QP1 C32 C12 C 0 1 N N N 75.704 -3.802 0.722 -8.080 2.497 0.426 C32 QP1 12 QP1 C33 C13 C 0 1 N N N 74.515 -3.649 1.606 -9.374 2.400 1.238 C33 QP1 13 QP1 C35 C14 C 0 1 N N N 75.003 -7.592 -0.367 8.306 -2.016 0.222 C35 QP1 14 QP1 O36 O1 O 0 1 N N N 75.567 -8.762 0.042 9.407 -1.137 -0.015 O36 QP1 15 QP1 C01 C15 C 0 1 Y N N 71.524 -11.528 -5.010 1.727 2.460 -0.879 C01 QP1 16 QP1 C03 C16 C 0 1 Y N N 71.342 -12.544 -6.111 1.461 3.794 -1.107 C03 QP1 17 QP1 C06 C17 C 0 1 Y N N 72.087 -12.410 -7.388 2.339 4.766 -0.654 C06 QP1 18 QP1 C09 C18 C 0 1 Y N N 72.988 -11.235 -7.544 3.479 4.404 0.046 C09 QP1 19 QP1 C13 C19 C 0 1 Y N N 72.405 -10.328 -5.223 2.876 2.090 -0.180 C13 QP1 20 QP1 C14 C20 C 0 1 Y N N 72.537 -9.358 -4.088 3.167 0.659 0.068 C14 QP1 21 QP1 C15 C21 C 0 1 Y N N 72.806 -8.062 -4.073 2.235 -0.331 0.314 C15 QP1 22 QP1 C16 C22 C 0 1 Y N N 72.596 -8.678 -2.166 4.268 -1.195 0.339 C16 QP1 23 QP1 C22 C23 C 0 1 Y N N 72.132 -7.354 -6.411 0.195 0.896 1.091 C22 QP1 24 QP1 C23 C24 C 0 1 Y N N 72.134 -6.391 -7.542 -1.176 1.011 1.131 C23 QP1 25 QP1 C26 C25 C 0 1 Y N N 76.154 -2.221 -5.810 -4.504 -2.785 -0.575 C26 QP1 26 QP1 C28 C26 C 0 1 Y N N 76.149 -2.784 -2.896 -5.643 -0.266 -0.346 C28 QP1 27 QP1 C37 C27 C 0 1 N N N 76.898 -8.800 -0.067 10.682 -1.781 0.020 C37 QP1 28 QP1 F34 F1 F 0 1 N N N 71.937 -13.249 -8.350 2.074 6.071 -0.881 F34 QP1 29 QP1 N02 N1 N 0 1 Y N N 72.836 -7.658 -2.873 2.950 -1.504 0.484 N02 QP1 30 QP1 N04 N2 N 0 1 Y N N 72.448 -9.722 -2.889 4.385 0.088 0.087 N04 QP1 31 QP1 N07 N3 N 0 1 Y N N 72.868 -5.177 -7.430 -1.951 0.140 0.510 N07 QP1 32 QP1 N10 N4 N 0 1 N N N 74.285 -3.705 -6.188 -2.315 -1.777 -0.797 N10 QP1 33 QP1 N12 N5 N 0 1 N N N 76.216 -3.001 -1.522 -6.223 1.004 -0.236 N12 QP1 34 QP1 O05 O2 O 0 1 N N N 76.083 -1.996 -7.134 -3.945 -4.020 -0.686 O05 QP1 35 QP1 O08 O3 O 0 1 N N N 74.460 -4.381 -1.238 -7.883 0.218 1.008 O08 QP1 36 QP1 S17 S1 S 0 1 N N N 72.570 -8.700 -0.393 5.603 -2.337 0.463 S17 QP1 37 QP1 H1 H1 H 0 1 N N N 73.869 -9.381 -6.627 4.642 2.791 0.826 H1 QP1 38 QP1 H2 H2 H 0 1 N N N 73.223 -6.435 -0.149 7.011 -0.444 0.924 H2 QP1 39 QP1 H3 H3 H 0 1 N N N 73.659 -7.428 1.283 6.894 -0.769 -0.823 H3 QP1 40 QP1 H4 H4 H 0 1 N N N 74.171 -5.606 -4.163 0.320 -1.911 -0.813 H4 QP1 41 QP1 H5 H5 H 0 1 N N N 77.879 -1.352 -2.841 -7.509 -1.303 -0.164 H5 QP1 42 QP1 H6 H6 H 0 1 N N N 77.861 -0.819 -5.354 -6.496 -3.536 -0.362 H6 QP1 43 QP1 H7 H7 H 0 1 N N N 76.777 -0.922 -8.677 -5.348 -5.139 0.339 H7 QP1 44 QP1 H8 H8 H 0 1 N N N 76.667 -0.080 -7.094 -5.560 -5.075 -1.427 H8 QP1 45 QP1 H9 H9 H 0 1 N N N 77.949 -1.307 -7.371 -4.258 -6.062 -0.722 H9 QP1 46 QP1 H10 H10 H 0 1 N N N 74.440 -4.140 -3.358 -3.649 0.492 -0.554 H10 QP1 47 QP1 H11 H11 H 0 1 N N N 76.199 -4.756 0.955 -7.424 3.243 0.876 H11 QP1 48 QP1 H12 H12 H 0 1 N N N 76.399 -2.972 0.915 -8.314 2.789 -0.597 H12 QP1 49 QP1 H13 H13 H 0 1 N N N 74.836 -3.662 2.658 -10.030 1.655 0.788 H13 QP1 50 QP1 H14 H14 H 0 1 N N N 74.016 -2.694 1.386 -9.140 2.108 2.261 H14 QP1 51 QP1 H15 H15 H 0 1 N N N 73.815 -4.479 1.426 -9.874 3.369 1.242 H15 QP1 52 QP1 H16 H16 H 0 1 N N N 75.635 -6.757 -0.029 8.410 -2.471 1.207 H16 QP1 53 QP1 H17 H17 H 0 1 N N N 74.949 -7.590 -1.466 8.293 -2.796 -0.539 H17 QP1 54 QP1 H18 H18 H 0 1 N N N 71.019 -11.663 -4.065 1.046 1.703 -1.240 H18 QP1 55 QP1 H19 H19 H 0 1 N N N 70.665 -13.374 -5.969 0.572 4.082 -1.649 H19 QP1 56 QP1 H20 H20 H 0 1 N N N 73.530 -11.124 -8.472 4.155 5.165 0.405 H20 QP1 57 QP1 H21 H21 H 0 1 N N N 71.543 -8.257 -6.480 0.820 1.616 1.599 H21 QP1 58 QP1 H22 H22 H 0 1 N N N 71.582 -6.611 -8.444 -1.625 1.832 1.671 H22 QP1 59 QP1 H23 H23 H 0 1 N N N 77.267 -9.775 0.283 11.465 -1.046 -0.169 H23 QP1 60 QP1 H24 H24 H 0 1 N N N 77.184 -8.656 -1.119 10.836 -2.231 1.001 H24 QP1 61 QP1 H25 H25 H 0 1 N N N 77.339 -8.000 0.545 10.719 -2.556 -0.745 H25 QP1 62 QP1 H26 H26 H 0 1 N N N 73.012 -6.727 -2.552 2.581 -2.381 0.673 H26 QP1 63 QP1 H28 H28 H 0 1 N N N 74.126 -3.115 -6.980 -1.957 -2.488 -1.351 H28 QP1 64 QP1 H29 H29 H 0 1 N N N 76.962 -2.560 -1.023 -5.785 1.773 -0.633 H29 QP1 65 # # 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 QP1 F34 C06 SING N N 1 QP1 C29 O05 SING N N 2 QP1 C09 C06 DOUB Y N 3 QP1 C09 C11 SING Y N 4 QP1 C23 N07 DOUB Y N 5 QP1 C23 C22 SING Y N 6 QP1 N07 C19 SING Y N 7 QP1 C06 C03 SING Y N 8 QP1 O05 C26 SING N N 9 QP1 C11 C13 DOUB Y N 10 QP1 C22 C21 DOUB Y N 11 QP1 C19 N10 SING N N 12 QP1 C19 C20 DOUB Y N 13 QP1 N10 C27 SING N N 14 QP1 C03 C01 DOUB Y N 15 QP1 C26 C27 DOUB Y N 16 QP1 C26 C25 SING Y N 17 QP1 C27 C30 SING Y N 18 QP1 C13 C01 SING Y N 19 QP1 C13 C14 SING N N 20 QP1 C21 C20 SING Y N 21 QP1 C21 C15 SING N N 22 QP1 C25 C24 DOUB Y N 23 QP1 C14 C15 DOUB Y N 24 QP1 C14 N04 SING Y N 25 QP1 C15 N02 SING Y N 26 QP1 C30 C28 DOUB Y N 27 QP1 C24 C28 SING Y N 28 QP1 C28 N12 SING N N 29 QP1 N04 C16 DOUB Y N 30 QP1 N02 C16 SING Y N 31 QP1 C16 S17 SING N N 32 QP1 N12 C31 SING N N 33 QP1 O08 C31 DOUB N N 34 QP1 C31 C32 SING N N 35 QP1 S17 C18 SING N N 36 QP1 C35 O36 SING N N 37 QP1 C35 C18 SING N N 38 QP1 C37 O36 SING N N 39 QP1 C32 C33 SING N N 40 QP1 C11 H1 SING N N 41 QP1 C18 H2 SING N N 42 QP1 C18 H3 SING N N 43 QP1 C20 H4 SING N N 44 QP1 C24 H5 SING N N 45 QP1 C25 H6 SING N N 46 QP1 C29 H7 SING N N 47 QP1 C29 H8 SING N N 48 QP1 C29 H9 SING N N 49 QP1 C30 H10 SING N N 50 QP1 C32 H11 SING N N 51 QP1 C32 H12 SING N N 52 QP1 C33 H13 SING N N 53 QP1 C33 H14 SING N N 54 QP1 C33 H15 SING N N 55 QP1 C35 H16 SING N N 56 QP1 C35 H17 SING N N 57 QP1 C01 H18 SING N N 58 QP1 C03 H19 SING N N 59 QP1 C09 H20 SING N N 60 QP1 C22 H21 SING N N 61 QP1 C23 H22 SING N N 62 QP1 C37 H23 SING N N 63 QP1 C37 H24 SING N N 64 QP1 C37 H25 SING N N 65 QP1 N02 H26 SING N N 66 QP1 N10 H28 SING N N 67 QP1 N12 H29 SING N N 68 # # 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 QP1 SMILES ACDLabs 12.01 "c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4" QP1 InChI InChI 1.03 "InChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)" QP1 InChIKey InChI 1.03 ROSRKSKXAAIZOG-UHFFFAOYSA-N QP1 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1" QP1 SMILES CACTVS 3.385 "CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1" QP1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SCCOC)c4ccc(cc4)F)OC" QP1 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SCCOC)c4ccc(cc4)F)OC" # # 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 QP1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide" QP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[[4-[4-(4-fluorophenyl)-2-(2-methoxyethylsulfanyl)-1~{H}-imidazol-5-yl]pyridin-2-yl]amino]-4-methoxy-phenyl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QP1 "Create component" 2019-12-05 RCSB QP1 "Initial release" 2020-04-22 RCSB ##