data_7Z1 # _chem_comp.id 7Z1 _chem_comp.name "(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H29 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 484.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Z1 _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 5PAM _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 7Z1 C4 C1 C 0 1 Y N N 5.635 36.714 25.861 -0.367 0.675 -0.535 C4 7Z1 1 7Z1 C5 C2 C 0 1 N N R 6.563 40.072 23.234 -3.522 -2.507 0.467 C5 7Z1 2 7Z1 C7 C3 C 0 1 Y N N 9.339 33.665 28.637 4.921 -0.853 -0.156 C7 7Z1 3 7Z1 C8 C4 C 0 1 Y N N 9.813 32.916 29.722 6.280 -0.929 -0.531 C8 7Z1 4 7Z1 C10 C5 C 0 1 Y N N 4.934 37.115 27.036 -0.844 0.805 -1.829 C10 7Z1 5 7Z1 C13 C6 C 0 1 Y N N 5.008 35.957 24.840 -0.117 1.801 0.226 C13 7Z1 6 7Z1 C15 C7 C 0 1 Y N N 8.413 35.188 26.504 2.272 -0.696 0.662 C15 7Z1 7 7Z1 C17 C8 C 0 1 Y N N 5.520 39.506 22.262 -4.456 -1.338 0.649 C17 7Z1 8 7Z1 C21 C9 C 0 1 Y N N 9.023 33.924 26.286 2.592 -0.835 -0.693 C21 7Z1 9 7Z1 C22 C10 C 0 1 Y N N 3.637 35.640 25.053 -0.344 3.062 -0.306 C22 7Z1 10 7Z1 C24 C11 C 0 1 Y N N 9.100 34.525 31.219 6.944 -0.717 1.684 C24 7Z1 11 7Z1 C26 C12 C 0 1 N N N 6.135 41.500 23.717 -4.071 -3.454 -0.621 C26 7Z1 12 7Z1 C28 C13 C 0 1 Y N N 8.609 35.337 30.207 5.667 -0.635 2.143 C28 7Z1 13 7Z1 C1 C14 C 0 1 N N N 7.082 37.972 24.404 -1.394 -1.198 0.686 C1 7Z1 14 7Z1 N2 N1 N 0 1 N N N 6.608 39.236 24.435 -2.209 -2.030 0.008 N2 7Z1 15 7Z1 C3 C15 C 0 1 N N R 7.100 37.133 25.653 -0.127 -0.695 0.044 C3 7Z1 16 7Z1 N6 N2 N 0 1 N N N 7.936 35.931 25.412 0.934 -0.620 1.051 N6 7Z1 17 7Z1 C9 C16 C 0 1 Y N N 8.742 34.918 28.846 4.606 -0.702 1.218 C9 7Z1 18 7Z1 N11 N3 N 0 1 Y N N 9.709 33.384 30.958 7.219 -0.858 0.394 N11 7Z1 19 7Z1 O12 O1 O 0 1 N N N 7.486 37.576 23.313 -1.680 -0.855 1.814 O12 7Z1 20 7Z1 C14 C17 C 0 1 Y N N 9.459 33.165 27.316 3.888 -0.918 -1.101 C14 7Z1 21 7Z1 C16 C18 C 0 1 Y N N 8.259 35.660 27.787 3.266 -0.624 1.617 C16 7Z1 22 7Z1 C18 C19 C 0 1 Y N N 3.590 36.810 27.237 -1.071 2.064 -2.361 C18 7Z1 23 7Z1 C19 C20 C 0 1 N N N 6.093 39.943 25.643 -1.931 -2.613 -1.317 C19 7Z1 24 7Z1 N20 N4 N 0 1 N N N 10.373 31.685 29.545 6.627 -1.077 -1.863 N20 7Z1 25 7Z1 F23 F1 F 0 1 N N N 5.560 37.840 27.988 -1.088 -0.296 -2.572 F23 7Z1 26 7Z1 C25 C21 C 0 1 Y N N 2.960 36.067 26.254 -0.822 3.191 -1.602 C25 7Z1 27 7Z1 O27 O2 O 0 1 N N N 2.921 34.869 24.146 -0.098 4.170 0.442 O27 7Z1 28 7Z1 C29 C22 C 0 1 N N N 6.162 41.463 25.281 -2.790 -3.901 -1.372 C29 7Z1 29 7Z1 C30 C23 C 0 1 Y N N 5.632 39.796 20.893 -4.443 -0.295 -0.257 C30 7Z1 30 7Z1 C31 C24 C 0 1 Y N N 4.446 38.733 22.725 -5.330 -1.313 1.720 C31 7Z1 31 7Z1 C32 C25 C 0 1 N N N 3.544 34.545 22.901 -0.355 5.435 -0.170 C32 7Z1 32 7Z1 C33 C26 C 0 1 N N N 2.867 33.292 22.353 -0.022 6.556 0.817 C33 7Z1 33 7Z1 C34 C27 C 0 1 Y N N 4.667 39.314 19.989 -5.304 0.774 -0.093 C34 7Z1 34 7Z1 C35 C28 C 0 1 Y N N 3.491 38.255 21.834 -6.188 -0.242 1.887 C35 7Z1 35 7Z1 C36 C29 C 0 1 Y N N 3.607 38.572 20.469 -6.178 0.800 0.978 C36 7Z1 36 7Z1 H1 H1 H 0 1 N N N 7.548 40.123 22.747 -3.412 -3.046 1.408 H1 7Z1 37 7Z1 H2 H2 H 0 1 N N N 5.538 35.640 23.954 0.255 1.699 1.235 H2 7Z1 38 7Z1 H3 H3 H 0 1 N N N 9.141 33.562 25.276 1.799 -0.889 -1.425 H3 7Z1 39 7Z1 H4 H4 H 0 1 N N N 8.981 34.835 32.247 7.760 -0.666 2.391 H4 7Z1 40 7Z1 H5 H5 H 0 1 N N N 6.841 42.256 23.342 -4.573 -4.310 -0.169 H5 7Z1 41 7Z1 H6 H6 H 0 1 N N N 5.122 41.735 23.359 -4.745 -2.921 -1.291 H6 7Z1 42 7Z1 H7 H7 H 0 1 N N N 8.131 36.276 30.444 5.469 -0.521 3.199 H7 7Z1 43 7Z1 H8 H8 H 0 1 N N N 7.465 37.711 26.515 0.174 -1.378 -0.750 H8 7Z1 44 7Z1 H9 H9 H 0 1 N N N 7.392 35.307 24.851 0.707 -0.517 1.988 H9 7Z1 45 7Z1 H10 H10 H 0 1 N N N 9.892 32.192 27.135 4.119 -1.032 -2.150 H10 7Z1 46 7Z1 H11 H11 H 0 1 N N N 7.764 36.603 27.964 3.013 -0.517 2.661 H11 7Z1 47 7Z1 H12 H12 H 0 1 N N N 3.063 37.139 28.121 -1.444 2.164 -3.369 H12 7Z1 48 7Z1 H13 H13 H 0 1 N N N 5.056 39.642 25.855 -2.232 -1.923 -2.106 H13 7Z1 49 7Z1 H14 H14 H 0 1 N N N 6.724 39.725 26.517 -0.873 -2.856 -1.411 H14 7Z1 50 7Z1 H15 H15 H 0 1 N N N 10.633 31.306 30.433 5.935 -1.128 -2.541 H15 7Z1 51 7Z1 H16 H16 H 0 1 N N N 9.711 31.078 29.105 7.561 -1.128 -2.119 H16 7Z1 52 7Z1 H17 H17 H 0 1 N N N 1.923 35.797 26.391 -0.999 4.172 -2.017 H17 7Z1 53 7Z1 H18 H18 H 0 1 N N N 7.091 41.911 25.664 -2.297 -4.721 -0.849 H18 7Z1 54 7Z1 H19 H19 H 0 1 N N N 5.297 42.001 25.697 -3.016 -4.177 -2.401 H19 7Z1 55 7Z1 H20 H20 H 0 1 N N N 6.459 40.390 20.533 -3.760 -0.315 -1.094 H20 7Z1 56 7Z1 H21 H21 H 0 1 N N N 4.360 38.508 23.778 -5.344 -2.130 2.426 H21 7Z1 57 7Z1 H22 H22 H 0 1 N N N 4.616 34.353 23.058 0.265 5.540 -1.061 H22 7Z1 58 7Z1 H23 H23 H 0 1 N N N 3.420 35.377 22.193 -1.406 5.498 -0.449 H23 7Z1 59 7Z1 H24 H24 H 0 1 N N N 3.326 33.017 21.392 -0.217 7.521 0.351 H24 7Z1 60 7Z1 H25 H25 H 0 1 N N N 2.991 32.466 23.068 -0.641 6.451 1.708 H25 7Z1 61 7Z1 H26 H26 H 0 1 N N N 1.795 33.490 22.204 1.030 6.494 1.097 H26 7Z1 62 7Z1 H27 H27 H 0 1 N N N 4.755 39.522 18.933 -5.296 1.588 -0.803 H27 7Z1 63 7Z1 H28 H28 H 0 1 N N N 2.670 37.648 22.186 -6.871 -0.222 2.723 H28 7Z1 64 7Z1 H29 H29 H 0 1 N N N 2.850 38.227 19.781 -6.850 1.635 1.106 H29 7Z1 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 7Z1 C34 C36 DOUB Y N 1 7Z1 C34 C30 SING Y N 2 7Z1 C36 C35 SING Y N 3 7Z1 C30 C17 DOUB Y N 4 7Z1 C35 C31 DOUB Y N 5 7Z1 C17 C31 SING Y N 6 7Z1 C17 C5 SING N N 7 7Z1 C33 C32 SING N N 8 7Z1 C32 O27 SING N N 9 7Z1 C5 C26 SING N N 10 7Z1 C5 N2 SING N N 11 7Z1 O12 C1 DOUB N N 12 7Z1 C26 C29 SING N N 13 7Z1 O27 C22 SING N N 14 7Z1 C1 N2 SING N N 15 7Z1 C1 C3 SING N N 16 7Z1 N2 C19 SING N N 17 7Z1 C13 C22 DOUB Y N 18 7Z1 C13 C4 SING Y N 19 7Z1 C22 C25 SING Y N 20 7Z1 C29 C19 SING N N 21 7Z1 N6 C3 SING N N 22 7Z1 N6 C15 SING N N 23 7Z1 C3 C4 SING N N 24 7Z1 C4 C10 DOUB Y N 25 7Z1 C25 C18 DOUB Y N 26 7Z1 C21 C15 SING Y N 27 7Z1 C21 C14 DOUB Y N 28 7Z1 C15 C16 DOUB Y N 29 7Z1 C10 C18 SING Y N 30 7Z1 C10 F23 SING N N 31 7Z1 C14 C7 SING Y N 32 7Z1 C16 C9 SING Y N 33 7Z1 C7 C9 DOUB Y N 34 7Z1 C7 C8 SING Y N 35 7Z1 C9 C28 SING Y N 36 7Z1 N20 C8 SING N N 37 7Z1 C8 N11 DOUB Y N 38 7Z1 C28 C24 DOUB Y N 39 7Z1 N11 C24 SING Y N 40 7Z1 C5 H1 SING N N 41 7Z1 C13 H2 SING N N 42 7Z1 C21 H3 SING N N 43 7Z1 C24 H4 SING N N 44 7Z1 C26 H5 SING N N 45 7Z1 C26 H6 SING N N 46 7Z1 C28 H7 SING N N 47 7Z1 C3 H8 SING N N 48 7Z1 N6 H9 SING N N 49 7Z1 C14 H10 SING N N 50 7Z1 C16 H11 SING N N 51 7Z1 C18 H12 SING N N 52 7Z1 C19 H13 SING N N 53 7Z1 C19 H14 SING N N 54 7Z1 N20 H15 SING N N 55 7Z1 N20 H16 SING N N 56 7Z1 C25 H17 SING N N 57 7Z1 C29 H18 SING N N 58 7Z1 C29 H19 SING N N 59 7Z1 C30 H20 SING N N 60 7Z1 C31 H21 SING N N 61 7Z1 C32 H22 SING N N 62 7Z1 C32 H23 SING N N 63 7Z1 C33 H24 SING N N 64 7Z1 C33 H25 SING N N 65 7Z1 C33 H26 SING N N 66 7Z1 C34 H27 SING N N 67 7Z1 C35 H28 SING N N 68 7Z1 C36 H29 SING N N 69 # # 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 7Z1 InChI InChI 1.03 "InChI=1S/C29H29FN4O2/c1-2-36-22-11-13-25(30)24(18-22)27(33-21-10-12-23-20(17-21)14-15-32-28(23)31)29(35)34-16-6-9-26(34)19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18,26-27,33H,2,6,9,16H2,1H3,(H2,31,32)/t26-,27-/m1/s1" 7Z1 InChIKey InChI 1.03 KYHMCMPFXIGNJI-KAYWLYCHSA-N 7Z1 SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(F)c(c1)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[C@@H]4c5ccccc5" 7Z1 SMILES CACTVS 3.385 "CCOc1ccc(F)c(c1)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5" 7Z1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(c(c1)[C@H](C(=O)N2CCC[C@@H]2c3ccccc3)Nc4ccc5c(c4)ccnc5N)F" 7Z1 SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(c(c1)C(C(=O)N2CCCC2c3ccccc3)Nc4ccc5c(c4)ccnc5N)F" # _pdbx_chem_comp_identifier.comp_id 7Z1 _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 "(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7Z1 "Create component" 2016-12-13 RCSB 7Z1 "Initial release" 2017-06-21 RCSB 7Z1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7Z1 _pdbx_chem_comp_synonyms.name "2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##