data_7JP # _chem_comp.id 7JP _chem_comp.name "6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _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 442.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JP _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 5P9Y _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 7JP C4 C1 C 0 1 Y N N 1.943 13.412 26.197 4.120 2.372 -1.069 C4 7JP 1 7JP C6 C2 C 0 1 Y N N -0.476 13.154 25.899 2.579 1.129 0.343 C6 7JP 2 7JP C7 C3 C 0 1 Y N N 0.772 12.667 26.391 2.886 2.285 -0.408 C7 7JP 3 7JP C13 C4 C 0 1 N N N -2.666 10.297 27.035 -0.857 2.139 1.538 C13 7JP 4 7JP C15 C5 C 0 1 N N N -4.423 8.868 25.782 -3.267 1.531 1.281 C15 7JP 5 7JP C17 C6 C 0 1 N N N -5.836 6.978 26.811 -5.676 0.924 1.023 C17 7JP 6 7JP C20 C7 C 0 1 Y N N -4.822 3.937 28.572 -8.280 0.225 -1.410 C20 7JP 7 7JP C21 C8 C 0 1 Y N N -6.497 5.507 28.726 -6.929 -0.997 -0.013 C21 7JP 8 7JP C22 C9 C 0 1 Y N N -6.014 4.280 29.318 -7.945 -1.134 -0.983 C22 7JP 9 7JP C26 C10 C 0 1 Y N N -7.668 6.135 29.190 -6.417 -2.154 0.570 C26 7JP 10 7JP C28 C11 C 0 1 Y N N 1.405 17.478 24.678 6.906 -0.837 -0.828 C28 7JP 11 7JP C1 C12 C 0 1 Y N N -0.510 14.404 25.218 3.494 0.084 0.426 C1 7JP 12 7JP C2 C13 C 0 1 Y N N 0.647 15.144 25.032 4.707 0.182 -0.243 C2 7JP 13 7JP C3 C14 C 0 1 Y N N 1.881 14.652 25.522 5.016 1.328 -0.983 C3 7JP 14 7JP O5 O1 O 0 1 N N N 3.105 12.923 26.682 4.429 3.478 -1.795 O5 7JP 15 7JP N8 N1 N 0 1 N N N 0.854 11.477 27.101 1.976 3.289 -0.472 N8 7JP 16 7JP C9 C15 C 0 1 N N N -0.230 10.776 27.231 0.833 3.213 0.138 C9 7JP 17 7JP N10 N2 N 0 1 N N N -1.495 11.127 26.780 0.453 2.140 0.882 N10 7JP 18 7JP C11 C16 C 0 1 N N N -1.661 12.357 26.138 1.275 1.074 1.023 C11 7JP 19 7JP O12 O2 O 0 1 N N N -2.773 12.707 25.756 0.948 0.107 1.686 O12 7JP 20 7JP C14 C17 C 0 1 N N N -3.047 9.557 25.748 -1.898 1.533 0.596 C14 7JP 21 7JP C16 C18 C 0 1 N N N -4.533 7.875 26.934 -4.308 0.925 0.338 C16 7JP 22 7JP N18 N3 N 0 1 Y N N -5.655 5.862 27.680 -6.674 0.343 0.120 N18 7JP 23 7JP C19 C19 C 0 1 Y N N -4.624 4.913 27.577 -7.488 1.059 -0.716 C19 7JP 24 7JP C23 C20 C 0 1 Y N N -6.757 3.714 30.336 -8.394 -2.409 -1.319 C23 7JP 25 7JP N24 N4 N 0 1 Y N N -7.866 4.294 30.790 -7.873 -3.469 -0.735 N24 7JP 26 7JP C25 C21 C 0 1 Y N N -8.263 5.442 30.229 -6.920 -3.375 0.178 C25 7JP 27 7JP C27 C22 C 0 1 Y N N 0.603 16.418 24.312 5.687 -0.929 -0.159 C27 7JP 28 7JP C29 C23 C 0 1 Y N N 1.425 18.687 24.011 7.812 -1.875 -0.752 C29 7JP 29 7JP C30 C24 C 0 1 Y N N 0.544 18.776 22.922 7.514 -3.005 -0.008 C30 7JP 30 7JP C31 C25 C 0 1 Y N N -0.293 17.750 22.545 6.306 -3.098 0.664 C31 7JP 31 7JP C32 C26 C 0 1 Y N N -0.271 16.558 23.245 5.391 -2.067 0.589 C32 7JP 32 7JP F33 F1 F 0 1 N N N 0.517 19.946 22.255 8.404 -4.019 0.063 F33 7JP 33 7JP H1 H1 H 0 1 N N N -3.505 10.932 27.357 -0.805 1.546 2.452 H1 7JP 34 7JP H2 H2 H 0 1 N N N -2.435 9.567 27.825 -1.141 3.162 1.784 H2 7JP 35 7JP H3 H3 H 0 1 N N N -5.202 9.636 25.898 -3.215 0.939 2.194 H3 7JP 36 7JP H4 H4 H 0 1 N N N -4.576 8.331 24.834 -3.551 2.554 1.527 H4 7JP 37 7JP H5 H5 H 0 1 N N N -6.722 7.554 27.115 -5.625 0.331 1.936 H5 7JP 38 7JP H6 H6 H 0 1 N N N -5.961 6.633 25.774 -5.961 1.947 1.269 H6 7JP 39 7JP H7 H7 H 0 1 N N N -4.192 3.078 28.749 -9.019 0.504 -2.145 H7 7JP 40 7JP H8 H8 H 0 1 N N N -8.058 7.055 28.781 -5.639 -2.094 1.316 H8 7JP 41 7JP H9 H9 H 0 1 N N N 2.053 17.356 25.533 7.140 0.043 -1.409 H9 7JP 42 7JP H10 H10 H 0 1 N N N -1.450 14.780 24.841 3.259 -0.800 1.001 H10 7JP 43 7JP H11 H11 H 0 1 N N N 2.782 15.229 25.379 5.966 1.395 -1.493 H11 7JP 44 7JP H12 H12 H 0 1 N N N 2.946 12.085 27.100 4.876 4.169 -1.288 H12 7JP 45 7JP H13 H13 H 0 1 N N N -0.139 9.827 27.739 0.149 4.044 0.051 H13 7JP 46 7JP H14 H14 H 0 1 N N N -2.284 8.788 25.557 -1.950 2.125 -0.318 H14 7JP 47 7JP H15 H15 H 0 1 N N N -3.049 10.285 24.923 -1.614 0.510 0.350 H15 7JP 48 7JP H16 H16 H 0 1 N N N -3.648 7.222 26.928 -4.360 1.518 -0.576 H16 7JP 49 7JP H17 H17 H 0 1 N N N -4.571 8.431 27.882 -4.024 -0.098 0.092 H17 7JP 50 7JP H18 H18 H 0 1 N N N -3.818 4.929 26.858 -7.491 2.135 -0.807 H18 7JP 51 7JP H19 H19 H 0 1 N N N -6.431 2.781 30.773 -9.170 -2.529 -2.060 H19 7JP 52 7JP H20 H20 H 0 1 N N N -9.160 5.883 30.638 -6.527 -4.275 0.626 H20 7JP 53 7JP H21 H21 H 0 1 N N N 2.070 19.502 24.305 8.755 -1.807 -1.274 H21 7JP 54 7JP H22 H22 H 0 1 N N N -0.963 17.876 21.707 6.077 -3.980 1.243 H22 7JP 55 7JP H23 H23 H 0 1 N N N -0.926 15.747 22.964 4.450 -2.140 1.113 H23 7JP 56 # # 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 7JP F33 C30 SING N N 1 7JP C31 C30 DOUB Y N 2 7JP C31 C32 SING Y N 3 7JP C30 C29 SING Y N 4 7JP C32 C27 DOUB Y N 5 7JP C29 C28 DOUB Y N 6 7JP C27 C28 SING Y N 7 7JP C27 C2 SING N N 8 7JP C2 C1 DOUB Y N 9 7JP C2 C3 SING Y N 10 7JP C1 C6 SING Y N 11 7JP C3 C4 DOUB Y N 12 7JP C14 C15 SING N N 13 7JP C14 C13 SING N N 14 7JP O12 C11 DOUB N N 15 7JP C15 C16 SING N N 16 7JP C6 C11 SING N N 17 7JP C6 C7 DOUB Y N 18 7JP C11 N10 SING N N 19 7JP C4 C7 SING Y N 20 7JP C4 O5 SING N N 21 7JP C7 N8 SING N N 22 7JP N10 C13 SING N N 23 7JP N10 C9 SING N N 24 7JP C17 C16 SING N N 25 7JP C17 N18 SING N N 26 7JP N8 C9 DOUB N N 27 7JP C19 N18 SING Y N 28 7JP C19 C20 DOUB Y N 29 7JP N18 C21 SING Y N 30 7JP C20 C22 SING Y N 31 7JP C21 C26 DOUB Y N 32 7JP C21 C22 SING Y N 33 7JP C26 C25 SING Y N 34 7JP C22 C23 DOUB Y N 35 7JP C25 N24 DOUB Y N 36 7JP C23 N24 SING Y N 37 7JP C13 H1 SING N N 38 7JP C13 H2 SING N N 39 7JP C15 H3 SING N N 40 7JP C15 H4 SING N N 41 7JP C17 H5 SING N N 42 7JP C17 H6 SING N N 43 7JP C20 H7 SING N N 44 7JP C26 H8 SING N N 45 7JP C28 H9 SING N N 46 7JP C1 H10 SING N N 47 7JP C3 H11 SING N N 48 7JP O5 H12 SING N N 49 7JP C9 H13 SING N N 50 7JP C14 H14 SING N N 51 7JP C14 H15 SING N N 52 7JP C16 H16 SING N N 53 7JP C16 H17 SING N N 54 7JP C19 H18 SING N N 55 7JP C23 H19 SING N N 56 7JP C25 H20 SING N N 57 7JP C29 H21 SING N N 58 7JP C31 H22 SING N N 59 7JP C32 H23 SING N N 60 # # 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 7JP InChI InChI 1.03 "InChI=1S/C26H23FN4O2/c27-21-6-4-18(5-7-21)20-14-22-25(24(32)15-20)29-17-31(26(22)33)12-3-1-2-11-30-13-9-19-16-28-10-8-23(19)30/h4-10,13-17,32H,1-3,11-12H2" 7JP InChIKey InChI 1.03 GPNCJRAIQDHNTC-UHFFFAOYSA-N 7JP SMILES_CANONICAL CACTVS 3.385 "Oc1cc(cc2C(=O)N(CCCCCn3ccc4cnccc34)C=Nc12)c5ccc(F)cc5" 7JP SMILES CACTVS 3.385 "Oc1cc(cc2C(=O)N(CCCCCn3ccc4cnccc34)C=Nc12)c5ccc(F)cc5" 7JP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc3c(c(c2)O)N=CN(C3=O)CCCCCn4ccc5c4ccnc5)F" 7JP SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc3c(c(c2)O)N=CN(C3=O)CCCCCn4ccc5c4ccnc5)F" # _pdbx_chem_comp_identifier.comp_id 7JP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-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 7JP "Create component" 2016-11-02 RCSB 7JP "Initial release" 2017-11-22 RCSB 7JP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7JP _pdbx_chem_comp_synonyms.name "6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##