data_7ZA # _chem_comp.id 7ZA _chem_comp.name "2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H36 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-06-16 _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 524.653 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZA _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 5PAQ _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 7ZA N1 N1 N 0 1 N N N 6.691 39.496 24.381 0.460 -1.850 1.120 N1 7ZA 1 7ZA C4 C1 C 0 1 N N R 6.650 40.295 23.144 0.660 -3.306 1.185 C4 7ZA 2 7ZA C5 C2 C 0 1 Y N N 5.689 37.026 25.897 0.883 0.898 0.028 C5 7ZA 3 7ZA C7 C3 C 0 1 Y N N 9.308 33.877 28.673 -5.495 0.817 0.213 C7 7ZA 4 7ZA C8 C4 C 0 1 Y N N 9.733 33.100 29.743 -6.879 0.857 0.492 C8 7ZA 5 7ZA C10 C5 C 0 1 Y N N 5.034 36.266 24.924 1.665 1.356 1.073 C10 7ZA 6 7ZA C15 C6 C 0 1 Y N N 9.476 33.441 27.304 -4.561 0.384 1.164 C15 7ZA 7 7ZA C17 C7 C 0 1 Y N N 8.411 35.474 26.547 -2.789 0.778 -0.410 C17 7ZA 8 7ZA C20 C8 C 0 1 Y N N 5.550 39.745 22.241 1.213 -3.806 -0.125 C20 7ZA 9 7ZA C21 C9 C 0 1 Y N N 3.674 37.105 27.267 2.573 1.555 -1.538 C21 7ZA 10 7ZA C22 C10 C 0 1 N N N 6.255 40.268 25.599 1.317 -1.209 2.134 C22 7ZA 11 7ZA C24 C11 C 0 1 Y N N 9.031 34.215 26.289 -3.236 0.368 0.851 C24 7ZA 12 7ZA C28 C12 C 0 1 Y N N 8.516 35.529 30.249 -6.015 1.669 -2.000 C28 7ZA 13 7ZA C2 C13 C 0 1 N N N 7.114 38.222 24.387 -0.367 -1.209 0.270 C2 7ZA 14 7ZA C3 C14 C 0 1 N N R 7.142 37.423 25.656 -0.469 0.294 0.310 C3 7ZA 15 7ZA N6 N2 N 0 1 N N N 8.011 36.219 25.462 -1.426 0.745 -0.703 N6 7ZA 16 7ZA C9 C15 C 0 1 Y N N 2.999 36.362 26.291 3.362 2.016 -0.496 C9 7ZA 17 7ZA C11 C16 C 0 1 Y N N 3.691 35.937 25.109 2.905 1.916 0.815 C11 7ZA 18 7ZA C12 C17 C 0 1 Y N N 8.684 35.137 28.892 -5.051 1.234 -1.067 C12 7ZA 19 7ZA N13 N3 N 0 1 Y N N 9.607 33.544 31.004 -7.721 1.277 -0.433 N13 7ZA 20 7ZA O14 O1 O 0 1 N N N 7.485 37.739 23.331 -1.028 -1.841 -0.526 O14 7ZA 21 7ZA O16 O2 O 0 1 N N N 1.673 35.964 26.418 4.579 2.565 -0.754 O16 7ZA 22 7ZA C18 C18 C 0 1 Y N N 8.227 35.929 27.854 -3.684 1.204 -1.370 C18 7ZA 23 7ZA C19 C19 C 0 1 Y N N 5.021 37.449 27.077 1.336 0.997 -1.274 C19 7ZA 24 7ZA N23 N4 N 0 1 N N N 10.355 31.876 29.613 -7.350 0.457 1.730 N23 7ZA 25 7ZA C25 C20 C 0 1 Y N N 9.000 34.704 31.239 -7.325 1.671 -1.637 C25 7ZA 26 7ZA O26 O3 O 0 1 N N N 2.939 35.188 24.223 3.675 2.368 1.841 O26 7ZA 27 7ZA C27 C21 C 0 1 N N N 6.215 41.726 23.575 1.671 -3.579 2.319 C27 7ZA 28 7ZA C29 C22 C 0 1 N N N 0.890 36.438 27.539 5.034 2.526 -2.108 C29 7ZA 29 7ZA C30 C23 C 0 1 N N N 6.251 41.754 25.129 1.556 -2.306 3.201 C30 7ZA 30 7ZA C31 C24 C 0 1 Y N N 5.614 39.981 20.834 2.163 -3.065 -0.803 C31 7ZA 31 7ZA C32 C25 C 0 1 Y N N 4.490 38.989 22.801 0.773 -5.008 -0.647 C32 7ZA 32 7ZA C33 C26 C 0 1 N N N 3.628 34.618 23.066 3.143 2.233 3.160 C33 7ZA 33 7ZA C34 C27 C 0 1 N N N -0.582 36.295 27.186 4.463 3.723 -2.872 C34 7ZA 34 7ZA C35 C28 C 0 1 N N N 1.277 35.535 28.708 6.562 2.587 -2.135 C35 7ZA 35 7ZA C36 C29 C 0 1 N N N 2.733 33.546 22.453 4.143 2.792 4.174 C36 7ZA 36 7ZA C37 C30 C 0 1 Y N N 4.561 39.473 20.014 2.674 -3.526 -2.001 C37 7ZA 37 7ZA C38 C31 C 0 1 Y N N 3.473 38.486 21.978 1.280 -5.467 -1.848 C38 7ZA 38 7ZA C39 C32 C 0 1 Y N N 3.532 38.747 20.593 2.234 -4.729 -2.523 C39 7ZA 39 7ZA H1 H1 H 0 1 N N N 7.621 40.316 22.628 -0.285 -3.801 1.404 H1 7ZA 40 7ZA H2 H2 H 0 1 N N N 5.561 35.938 24.040 1.308 1.278 2.089 H2 7ZA 41 7ZA H3 H3 H 0 1 N N N 9.957 32.497 27.093 -4.890 0.065 2.141 H3 7ZA 42 7ZA H4 H4 H 0 1 N N N 3.159 37.413 28.165 2.925 1.632 -2.556 H4 7ZA 43 7ZA H5 H5 H 0 1 N N N 5.249 39.957 25.918 2.263 -0.899 1.689 H5 7ZA 44 7ZA H6 H6 H 0 1 N N N 6.964 40.123 26.427 0.807 -0.353 2.575 H6 7ZA 45 7ZA H7 H7 H 0 1 N N N 9.146 33.876 25.270 -2.520 0.034 1.587 H7 7ZA 46 7ZA H8 H8 H 0 1 N N N 8.019 36.455 30.498 -5.717 1.994 -2.986 H8 7ZA 47 7ZA H9 H9 H 0 1 N N N 7.512 38.037 26.491 -0.809 0.609 1.296 H9 7ZA 48 7ZA H10 H10 H 0 1 N N N 7.514 35.599 24.855 -1.112 1.021 -1.579 H10 7ZA 49 7ZA H11 H11 H 0 1 N N N 7.741 36.874 28.049 -3.334 1.520 -2.341 H11 7ZA 50 7ZA H12 H12 H 0 1 N N N 5.545 38.030 27.821 0.722 0.637 -2.086 H12 7ZA 51 7ZA H13 H13 H 0 1 N N N 10.607 31.532 30.517 -6.729 0.149 2.409 H13 7ZA 52 7ZA H14 H14 H 0 1 N N N 9.731 31.230 29.173 -8.301 0.486 1.920 H14 7ZA 53 7ZA H15 H15 H 0 1 N N N 8.880 35.017 32.266 -8.066 2.003 -2.349 H15 7ZA 54 7ZA H16 H16 H 0 1 N N N 6.911 42.473 23.166 1.388 -4.468 2.882 H16 7ZA 55 7ZA H17 H17 H 0 1 N N N 5.197 41.937 23.215 2.681 -3.678 1.920 H17 7ZA 56 7ZA H18 H18 H 0 1 N N N 1.125 37.486 27.776 4.699 1.602 -2.578 H18 7ZA 57 7ZA H19 H19 H 0 1 N N N 7.160 42.266 25.479 2.482 -2.125 3.748 H19 7ZA 58 7ZA H20 H20 H 0 1 N N N 5.364 42.274 25.520 0.709 -2.378 3.883 H20 7ZA 59 7ZA H21 H21 H 0 1 N N N 6.438 40.530 20.401 2.507 -2.126 -0.395 H21 7ZA 60 7ZA H22 H22 H 0 1 N N N 4.466 38.800 23.864 0.034 -5.589 -0.115 H22 7ZA 61 7ZA H23 H23 H 0 1 N N N 4.580 34.169 23.385 2.206 2.786 3.232 H23 7ZA 62 7ZA H24 H24 H 0 1 N N N 3.824 35.407 22.325 2.960 1.180 3.372 H24 7ZA 63 7ZA H25 H25 H 0 1 N N N -1.197 36.650 28.026 4.799 4.648 -2.402 H25 7ZA 64 7ZA H26 H26 H 0 1 N N N -0.804 36.894 26.290 4.810 3.694 -3.905 H26 7ZA 65 7ZA H27 H27 H 0 1 N N N -0.810 35.238 26.986 3.374 3.680 -2.853 H27 7ZA 66 7ZA H28 H28 H 0 1 N N N 0.717 35.836 29.606 6.969 1.734 -1.590 H28 7ZA 67 7ZA H29 H29 H 0 1 N N N 1.037 34.491 28.460 6.910 2.557 -3.167 H29 7ZA 68 7ZA H30 H30 H 0 1 N N N 2.356 35.627 28.901 6.898 3.511 -1.664 H30 7ZA 69 7ZA H31 H31 H 0 1 N N N 3.235 33.104 21.579 5.080 2.239 4.102 H31 7ZA 70 7ZA H32 H32 H 0 1 N N N 2.537 32.761 23.199 4.326 3.845 3.961 H32 7ZA 71 7ZA H33 H33 H 0 1 N N N 1.781 33.999 22.139 3.737 2.689 5.180 H33 7ZA 72 7ZA H34 H34 H 0 1 N N N 4.566 39.653 18.949 3.419 -2.950 -2.529 H34 7ZA 73 7ZA H35 H35 H 0 1 N N N 2.660 37.910 22.396 0.936 -6.406 -2.255 H35 7ZA 74 7ZA H36 H36 H 0 1 N N N 2.745 38.366 19.959 2.632 -5.089 -3.460 H36 7ZA 75 # 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 7ZA C37 C39 DOUB Y N 1 7ZA C37 C31 SING Y N 2 7ZA C39 C38 SING Y N 3 7ZA C31 C20 DOUB Y N 4 7ZA C38 C32 DOUB Y N 5 7ZA C20 C32 SING Y N 6 7ZA C20 C4 SING N N 7 7ZA C36 C33 SING N N 8 7ZA C33 O26 SING N N 9 7ZA C4 C27 SING N N 10 7ZA C4 N1 SING N N 11 7ZA O14 C2 DOUB N N 12 7ZA C27 C30 SING N N 13 7ZA O26 C11 SING N N 14 7ZA N1 C2 SING N N 15 7ZA N1 C22 SING N N 16 7ZA C2 C3 SING N N 17 7ZA C10 C11 DOUB Y N 18 7ZA C10 C5 SING Y N 19 7ZA C11 C9 SING Y N 20 7ZA C30 C22 SING N N 21 7ZA N6 C3 SING N N 22 7ZA N6 C17 SING N N 23 7ZA C3 C5 SING N N 24 7ZA C5 C19 DOUB Y N 25 7ZA C24 C17 SING Y N 26 7ZA C24 C15 DOUB Y N 27 7ZA C9 O16 SING N N 28 7ZA C9 C21 DOUB Y N 29 7ZA O16 C29 SING N N 30 7ZA C17 C18 DOUB Y N 31 7ZA C19 C21 SING Y N 32 7ZA C34 C29 SING N N 33 7ZA C15 C7 SING Y N 34 7ZA C29 C35 SING N N 35 7ZA C18 C12 SING Y N 36 7ZA C7 C12 DOUB Y N 37 7ZA C7 C8 SING Y N 38 7ZA C12 C28 SING Y N 39 7ZA N23 C8 SING N N 40 7ZA C8 N13 DOUB Y N 41 7ZA C28 C25 DOUB Y N 42 7ZA N13 C25 SING Y N 43 7ZA C4 H1 SING N N 44 7ZA C10 H2 SING N N 45 7ZA C15 H3 SING N N 46 7ZA C21 H4 SING N N 47 7ZA C22 H5 SING N N 48 7ZA C22 H6 SING N N 49 7ZA C24 H7 SING N N 50 7ZA C28 H8 SING N N 51 7ZA C3 H9 SING N N 52 7ZA N6 H10 SING N N 53 7ZA C18 H11 SING N N 54 7ZA C19 H12 SING N N 55 7ZA N23 H13 SING N N 56 7ZA N23 H14 SING N N 57 7ZA C25 H15 SING N N 58 7ZA C27 H16 SING N N 59 7ZA C27 H17 SING N N 60 7ZA C29 H18 SING N N 61 7ZA C30 H19 SING N N 62 7ZA C30 H20 SING N N 63 7ZA C31 H21 SING N N 64 7ZA C32 H22 SING N N 65 7ZA C33 H23 SING N N 66 7ZA C33 H24 SING N N 67 7ZA C34 H25 SING N N 68 7ZA C34 H26 SING N N 69 7ZA C34 H27 SING N N 70 7ZA C35 H28 SING N N 71 7ZA C35 H29 SING N N 72 7ZA C35 H30 SING N N 73 7ZA C36 H31 SING N N 74 7ZA C36 H32 SING N N 75 7ZA C36 H33 SING N N 76 7ZA C37 H34 SING N N 77 7ZA C38 H35 SING N N 78 7ZA C39 H36 SING N N 79 # 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 7ZA InChI InChI 1.03 "InChI=1S/C32H36N4O3/c1-4-38-29-20-24(12-15-28(29)39-21(2)3)30(35-25-13-14-26-23(19-25)16-17-34-31(26)33)32(37)36-18-8-11-27(36)22-9-6-5-7-10-22/h5-7,9-10,12-17,19-21,27,30,35H,4,8,11,18H2,1-3H3,(H2,33,34)/t27-,30-/m1/s1" 7ZA InChIKey InChI 1.03 ICHSQGVMXMADMI-POURPWNDSA-N 7ZA SMILES_CANONICAL CACTVS 3.385 "CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[C@@H]4c5ccccc5" 7ZA SMILES CACTVS 3.385 "CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5" 7ZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1cc(ccc1OC(C)C)[C@H](C(=O)N2CCC[C@@H]2c3ccccc3)Nc4ccc5c(c4)ccnc5N" 7ZA SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1cc(ccc1OC(C)C)C(C(=O)N2CCCC2c3ccccc3)Nc4ccc5c(c4)ccnc5N" # 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 7ZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-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 7ZA "Create component" 2016-12-13 RCSB 7ZA "Initial release" 2017-06-21 RCSB #