data_QP7 # _chem_comp.id QP7 _chem_comp.name "3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H21 F N4 O" _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 412.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QP7 _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 6V5N _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 QP7 C11 C1 C 0 1 Y N N 24.157 -16.358 45.076 -3.576 -0.026 -0.639 C11 QP7 1 QP7 C13 C2 C 0 1 N N N 23.762 -16.308 43.573 -4.956 -0.623 -0.742 C13 QP7 2 QP7 C14 C3 C 0 1 N N N 24.283 -17.399 42.610 -5.101 -1.753 0.279 C14 QP7 3 QP7 C15 C4 C 0 1 N N N 23.956 -17.044 41.147 -6.502 -2.359 0.173 C15 QP7 4 QP7 C18 C5 C 0 1 Y N N 24.095 -12.818 49.654 2.025 0.750 -2.370 C18 QP7 5 QP7 C23 C6 C 0 1 Y N N 22.831 -13.029 47.912 1.276 -0.610 -0.714 C23 QP7 6 QP7 C26 C7 C 0 1 Y N N 21.421 -10.940 48.315 3.415 -1.811 -0.139 C26 QP7 7 QP7 C27 C8 C 0 1 Y N N 21.323 -9.732 49.191 4.776 -1.954 -0.417 C27 QP7 8 QP7 C28 C9 C 0 1 Y N N 20.260 -8.679 48.935 5.530 -2.865 0.292 C28 QP7 9 QP7 C29 C10 C 0 1 Y N N 20.477 -11.131 47.167 2.828 -2.589 0.860 C29 QP7 10 QP7 C30 C11 C 0 1 Y N N 19.301 -8.861 47.784 4.940 -3.637 1.278 C30 QP7 11 QP7 C31 C12 C 0 1 Y N N 19.400 -10.095 46.914 3.594 -3.497 1.562 C31 QP7 12 QP7 C01 C13 C 0 1 Y N N 26.538 -18.573 47.910 -0.121 2.642 0.793 C01 QP7 13 QP7 C02 C14 C 0 1 Y N N 27.078 -19.407 49.024 0.747 3.213 1.700 C02 QP7 14 QP7 C03 C15 C 0 1 Y N N 26.353 -19.495 50.326 0.874 2.677 2.972 C03 QP7 15 QP7 C04 C16 C 0 1 Y N N 25.082 -18.767 50.584 0.131 1.567 3.339 C04 QP7 16 QP7 C05 C17 C 0 1 Y N N 24.551 -17.943 49.460 -0.741 0.990 2.439 C05 QP7 17 QP7 C06 C18 C 0 1 Y N N 25.267 -17.843 48.133 -0.873 1.525 1.157 C06 QP7 18 QP7 C08 C19 C 0 1 Y N N 24.769 -16.990 47.007 -1.806 0.909 0.187 C08 QP7 19 QP7 C09 C20 C 0 1 Y N N 24.505 -15.709 47.092 -1.567 0.696 -1.161 C09 QP7 20 QP7 C19 C21 C 0 1 Y N N 23.846 -13.576 48.563 0.883 0.392 -1.630 C19 QP7 21 QP7 C20 C22 C 0 1 Y N N 24.671 -14.817 48.308 -0.345 1.036 -1.907 C20 QP7 22 QP7 C21 C23 C 0 1 Y N N 25.728 -15.137 49.255 -0.359 2.008 -2.913 C21 QP7 23 QP7 C22 C24 C 0 1 Y N N 25.980 -14.308 50.423 0.810 2.297 -3.590 C22 QP7 24 QP7 C25 C25 C 0 1 Y N N 22.488 -11.925 48.629 2.601 -0.836 -0.896 C25 QP7 25 QP7 F07 F1 F 0 1 N N N 26.885 -20.242 51.257 1.727 3.239 3.857 F07 QP7 26 QP7 N10 N1 N 0 1 Y N N 24.157 -15.340 45.919 -2.705 0.103 -1.662 N10 QP7 27 QP7 N12 N2 N 0 1 Y N N 24.556 -17.364 45.804 -3.043 0.451 0.452 N12 QP7 28 QP7 N17 N3 N 0 1 Y N N 25.166 -13.155 50.618 1.941 1.677 -3.315 N17 QP7 29 QP7 N24 N4 N 0 1 Y N N 23.274 -11.807 49.686 3.066 -0.020 -1.904 N24 QP7 30 QP7 O16 O1 O 0 1 N N N 23.935 -18.128 40.286 -6.637 -3.414 1.127 O16 QP7 31 QP7 H1 H1 H 0 1 N N N 24.114 -15.342 43.182 -5.701 0.147 -0.540 H1 QP7 32 QP7 H2 H2 H 0 1 N N N 22.663 -16.342 43.530 -5.106 -1.019 -1.747 H2 QP7 33 QP7 H3 H3 H 0 1 N N N 23.808 -18.359 42.862 -4.356 -2.523 0.077 H3 QP7 34 QP7 H4 H4 H 0 1 N N N 25.373 -17.489 42.724 -4.951 -1.357 1.283 H4 QP7 35 QP7 H5 H5 H 0 1 N N N 24.715 -16.334 40.787 -7.247 -1.589 0.375 H5 QP7 36 QP7 H6 H6 H 0 1 N N N 22.966 -16.566 41.122 -6.652 -2.755 -0.831 H6 QP7 37 QP7 H7 H7 H 0 1 N N N 22.371 -13.385 47.002 0.637 -1.103 0.004 H7 QP7 38 QP7 H8 H8 H 0 1 N N N 22.014 -9.608 50.012 5.237 -1.352 -1.187 H8 QP7 39 QP7 H9 H9 H 0 1 N N N 20.191 -7.808 49.570 6.582 -2.977 0.078 H9 QP7 40 QP7 H10 H10 H 0 1 N N N 20.563 -11.997 46.527 1.777 -2.479 1.084 H10 QP7 41 QP7 H11 H11 H 0 1 N N N 18.548 -8.114 47.582 5.535 -4.350 1.830 H11 QP7 42 QP7 H12 H12 H 0 1 N N N 18.698 -10.239 46.106 3.141 -4.098 2.336 H12 QP7 43 QP7 H13 H13 H 0 1 N N N 27.059 -18.503 46.967 -0.222 3.062 -0.197 H13 QP7 44 QP7 H14 H14 H 0 1 N N N 28.001 -19.951 48.887 1.329 4.078 1.418 H14 QP7 45 QP7 H15 H15 H 0 1 N N N 24.571 -18.832 51.533 0.234 1.153 4.331 H15 QP7 46 QP7 H16 H16 H 0 1 N N N 23.627 -17.401 49.599 -1.321 0.125 2.726 H16 QP7 47 QP7 H17 H17 H 0 1 N N N 26.340 -16.011 49.087 -1.274 2.526 -3.159 H17 QP7 48 QP7 H18 H18 H 0 1 N N N 26.763 -14.559 51.123 0.797 3.047 -4.366 H18 QP7 49 QP7 H19 H19 H 0 1 N N N 23.916 -14.402 45.671 -2.853 -0.172 -2.580 H19 QP7 50 QP7 H21 H21 H 0 1 N N N 23.244 -11.083 50.375 3.978 0.008 -2.232 H21 QP7 51 QP7 H22 H22 H 0 1 N N N 23.728 -17.831 39.408 -7.503 -3.845 1.116 H22 QP7 52 # # 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 QP7 O16 C15 SING N N 1 QP7 C15 C14 SING N N 2 QP7 C14 C13 SING N N 3 QP7 C13 C11 SING N N 4 QP7 C11 N12 DOUB Y N 5 QP7 C11 N10 SING Y N 6 QP7 N12 C08 SING Y N 7 QP7 N10 C09 SING Y N 8 QP7 C31 C29 DOUB Y N 9 QP7 C31 C30 SING Y N 10 QP7 C08 C09 DOUB Y N 11 QP7 C08 C06 SING N N 12 QP7 C09 C20 SING N N 13 QP7 C29 C26 SING Y N 14 QP7 C30 C28 DOUB Y N 15 QP7 C01 C06 DOUB Y N 16 QP7 C01 C02 SING Y N 17 QP7 C23 C19 SING Y N 18 QP7 C23 C25 DOUB Y N 19 QP7 C06 C05 SING Y N 20 QP7 C20 C19 DOUB Y N 21 QP7 C20 C21 SING Y N 22 QP7 C26 C25 SING N N 23 QP7 C26 C27 DOUB Y N 24 QP7 C19 C18 SING Y N 25 QP7 C25 N24 SING Y N 26 QP7 C28 C27 SING Y N 27 QP7 C02 C03 DOUB Y N 28 QP7 C21 C22 DOUB Y N 29 QP7 C05 C04 DOUB Y N 30 QP7 C18 N24 SING Y N 31 QP7 C18 N17 DOUB Y N 32 QP7 C03 C04 SING Y N 33 QP7 C03 F07 SING N N 34 QP7 C22 N17 SING Y N 35 QP7 C13 H1 SING N N 36 QP7 C13 H2 SING N N 37 QP7 C14 H3 SING N N 38 QP7 C14 H4 SING N N 39 QP7 C15 H5 SING N N 40 QP7 C15 H6 SING N N 41 QP7 C23 H7 SING N N 42 QP7 C27 H8 SING N N 43 QP7 C28 H9 SING N N 44 QP7 C29 H10 SING N N 45 QP7 C30 H11 SING N N 46 QP7 C31 H12 SING N N 47 QP7 C01 H13 SING N N 48 QP7 C02 H14 SING N N 49 QP7 C04 H15 SING N N 50 QP7 C05 H16 SING N N 51 QP7 C21 H17 SING N N 52 QP7 C22 H18 SING N N 53 QP7 N10 H19 SING N N 54 QP7 N24 H21 SING N N 55 QP7 O16 H22 SING N N 56 # # 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 QP7 SMILES ACDLabs 12.01 "c5(nc(c1ccc(cc1)F)c(c4c2c(nc(c2)c3ccccc3)ncc4)n5)CCCO" QP7 InChI InChI 1.03 "InChI=1S/C25H21FN4O/c26-18-10-8-17(9-11-18)23-24(30-22(29-23)7-4-14-31)19-12-13-27-25-20(19)15-21(28-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,31H,4,7,14H2,(H,27,28)(H,29,30)" QP7 InChIKey InChI 1.03 HLKIWJNLTMGQET-UHFFFAOYSA-N QP7 SMILES_CANONICAL CACTVS 3.385 "OCCCc1[nH]c(c2ccnc3[nH]c(cc23)c4ccccc4)c(n1)c5ccc(F)cc5" QP7 SMILES CACTVS 3.385 "OCCCc1[nH]c(c2ccnc3[nH]c(cc23)c4ccccc4)c(n1)c5ccc(F)cc5" QP7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc3c(ccnc3[nH]2)c4c(nc([nH]4)CCCO)c5ccc(cc5)F" QP7 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc3c(ccnc3[nH]2)c4c(nc([nH]4)CCCO)c5ccc(cc5)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 QP7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol" QP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[4-(4-fluorophenyl)-5-(2-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1~{H}-imidazol-2-yl]propan-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QP7 "Create component" 2019-12-05 RCSB QP7 "Initial release" 2020-04-22 RCSB ##