data_Z1E # _chem_comp.id Z1E _chem_comp.name "N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H44 Cl F2 N5 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-29 _chem_comp.pdbx_modified_date 2018-03-16 _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 772.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z1E _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 6BQK _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 Z1E C2 C1 C 0 1 N N R -6.119 7.788 30.636 -3.111 -2.875 1.500 C2 Z1E 1 Z1E C3 C2 C 0 1 N N R -4.965 8.754 30.929 -2.662 -4.324 1.299 C3 Z1E 2 Z1E C4 C3 C 0 1 N N N -4.715 7.444 30.230 -3.642 -3.976 2.421 C4 Z1E 3 Z1E N5 N1 N 0 1 N N N -6.674 7.028 31.730 -2.136 -1.936 2.061 N5 Z1E 4 Z1E N6 N2 N 0 1 N N N -6.581 7.544 35.293 1.301 -0.838 1.243 N6 Z1E 5 Z1E C7 C4 C 0 1 N N N -5.510 8.359 35.302 2.049 -1.901 0.886 C7 Z1E 6 Z1E C8 C5 C 0 1 N N S -6.959 6.747 34.115 0.101 -0.881 2.092 C8 Z1E 7 Z1E C9 C6 C 0 1 N N N -7.108 7.601 32.860 -0.943 -1.764 1.458 C9 Z1E 8 Z1E C10 C7 C 0 1 N N S -5.206 9.174 36.566 3.192 -1.726 -0.082 C10 Z1E 9 Z1E C11 C8 C 0 1 Y N N -7.939 3.734 36.615 0.226 3.466 0.085 C11 Z1E 10 Z1E C12 C9 C 0 1 N N N -3.621 7.848 37.899 5.550 -2.339 -0.071 C12 Z1E 11 Z1E N13 N3 N 0 1 N N N -3.863 8.825 37.001 4.283 -2.632 0.284 N13 Z1E 12 Z1E C14 C10 C 0 1 Y N N -7.086 2.686 37.078 0.363 4.864 0.225 C14 Z1E 13 Z1E C15 C11 C 0 1 N N N -7.506 7.338 36.417 1.554 0.561 0.854 C15 Z1E 14 Z1E C16 C12 C 0 1 N N N -8.323 6.164 34.517 -0.432 0.563 2.206 C16 Z1E 15 Z1E C17 C13 C 0 1 N N R -8.182 6.043 36.025 0.174 1.258 0.956 C17 Z1E 16 Z1E O18 O1 O 0 1 N N N -7.323 4.921 36.375 0.323 2.662 1.173 O18 Z1E 17 Z1E C19 C14 C 0 1 Y N N -7.702 1.433 37.356 0.256 5.674 -0.934 C19 Z1E 18 Z1E N20 N4 N 0 1 Y N N -9.218 3.615 36.431 0.000 2.945 -1.102 N20 Z1E 19 Z1E O21 O2 O 0 1 N N N -2.289 7.631 37.974 6.553 -3.172 0.265 O21 Z1E 20 Z1E C22 C15 C 0 1 N N N -5.419 10.710 36.393 2.714 -2.049 -1.499 C22 Z1E 21 Z1E O23 O3 O 0 1 N N N -4.778 8.454 34.338 1.803 -2.997 1.342 O23 Z1E 22 Z1E C24 C16 C 0 1 Y N N -5.696 2.845 37.253 0.599 5.467 1.467 C24 Z1E 23 Z1E O25 O4 O 0 1 N N N -7.588 8.729 32.910 -0.710 -2.319 0.405 O25 Z1E 24 Z1E O26 O5 O 0 1 N N N -4.475 7.264 38.535 5.786 -1.323 -0.694 O26 Z1E 25 Z1E C27 C17 C 0 1 Y N N -6.877 0.371 37.816 0.388 7.064 -0.820 C27 Z1E 26 Z1E C28 C18 C 0 1 Y N N -5.533 0.549 37.978 0.618 7.619 0.404 C28 Z1E 27 Z1E C29 C19 C 0 1 Y N N -4.960 1.780 37.689 0.723 6.823 1.543 C29 Z1E 28 Z1E C30 C20 C 0 1 Y N N -9.776 2.429 36.694 -0.109 3.682 -2.201 C30 Z1E 29 Z1E C31 C21 C 0 1 Y N N -9.110 1.314 37.147 0.018 5.041 -2.173 C31 Z1E 30 Z1E C32 C22 C 0 1 N N N -4.738 11.238 35.124 3.876 -1.880 -2.480 C32 Z1E 31 Z1E C33 C23 C 0 1 N N N -6.905 11.045 36.306 2.209 -3.493 -1.550 C33 Z1E 32 Z1E C34 C24 C 0 1 N N N -4.855 11.451 37.605 1.579 -1.098 -1.884 C34 Z1E 33 Z1E O35 O6 O 0 1 N N N -9.622 0.082 37.415 -0.099 5.772 -3.313 O35 Z1E 34 Z1E CL1 CL1 CL 0 0 N N N -3.244 1.972 37.867 1.016 7.569 3.083 CL1 Z1E 35 Z1E C36 C25 C 0 1 N N N -10.966 -0.173 36.987 -0.356 5.052 -4.521 C36 Z1E 36 Z1E C37 C26 C 0 1 N N N -1.695 6.690 38.966 7.892 -2.792 -0.150 C37 Z1E 37 Z1E C38 C27 C 0 1 N N N -2.128 7.041 40.374 8.254 -1.441 0.470 C38 Z1E 38 Z1E C39 C28 C 0 1 N N N -2.027 5.250 38.627 8.891 -3.852 0.319 C39 Z1E 39 Z1E C40 C29 C 0 1 N N N -0.215 6.947 38.785 7.941 -2.684 -1.675 C40 Z1E 40 Z1E C41 C30 C 0 1 N N N -4.776 10.044 30.115 -3.215 -5.072 0.085 C41 Z1E 41 Z1E F42 F1 F 0 1 N N N -5.668 10.957 30.594 -2.841 -4.403 -1.086 F42 Z1E 42 Z1E F43 F2 F 0 1 N N N -3.547 10.569 30.377 -2.699 -6.372 0.064 F43 Z1E 43 Z1E C44 C31 C 0 1 N N N -7.084 8.102 29.493 -4.064 -2.295 0.488 C44 Z1E 44 Z1E N45 N5 N 0 1 N N N -8.397 7.728 29.665 -4.117 -0.961 0.298 N45 Z1E 45 Z1E O46 O7 O 0 1 N N N -6.710 8.654 28.468 -4.784 -3.028 -0.157 O46 Z1E 46 Z1E S47 S1 S 0 1 N N N -9.538 8.006 28.499 -5.249 -0.314 -0.722 S47 Z1E 47 Z1E O48 O8 O 0 1 N N N -9.639 9.432 28.406 -5.104 -1.059 -1.924 O48 Z1E 48 Z1E C49 C32 C 0 1 N N N -11.007 7.370 29.185 -6.838 -0.685 0.070 C49 Z1E 49 Z1E O50 O9 O 0 1 N N N -9.207 7.249 27.327 -4.990 1.083 -0.692 O50 Z1E 50 Z1E C51 C33 C 0 1 N N N -12.134 8.284 29.428 -8.111 -0.315 -0.693 C51 Z1E 51 Z1E C52 C34 C 0 1 N N N -12.209 7.300 28.335 -7.700 -1.782 -0.557 C52 Z1E 52 Z1E H1 H1 H 0 1 N N N -4.648 8.808 31.981 -1.641 -4.578 1.583 H1 Z1E 53 Z1E H2 H2 H 0 1 N N N -4.177 6.640 30.753 -3.266 -4.001 3.444 H2 Z1E 54 Z1E H3 H3 H 0 1 N N N -4.441 7.437 29.165 -4.681 -4.280 2.295 H3 Z1E 55 Z1E H4 H4 H 0 1 N N N -6.737 6.034 31.641 -2.349 -1.439 2.866 H4 Z1E 56 Z1E H5 H5 H 0 1 N N N -6.238 5.935 33.940 0.360 -1.260 3.080 H5 Z1E 57 Z1E H6 H6 H 0 1 N N N -5.912 8.841 37.341 3.546 -0.696 -0.043 H6 Z1E 58 Z1E H7 H7 H 0 1 N N N -3.088 9.329 36.619 4.094 -3.443 0.782 H7 Z1E 59 Z1E H8 H8 H 0 1 N N N -6.964 7.235 37.369 2.264 1.023 1.540 H8 Z1E 60 Z1E H9 H9 H 0 1 N N N -8.231 8.161 36.495 1.930 0.609 -0.168 H9 Z1E 61 Z1E H10 H10 H 0 1 N N N -9.144 6.844 34.246 -1.521 0.576 2.167 H10 Z1E 62 Z1E H11 H11 H 0 1 N N N -8.491 5.182 34.051 -0.071 1.035 3.120 H11 Z1E 63 Z1E H12 H12 H 0 1 N N N -9.170 5.960 36.501 -0.429 1.062 0.070 H12 Z1E 64 Z1E H13 H13 H 0 1 N N N -5.221 3.793 37.046 0.682 4.862 2.358 H13 Z1E 65 Z1E H14 H14 H 0 1 N N N -7.319 -0.589 38.040 0.309 7.692 -1.695 H14 Z1E 66 Z1E H15 H15 H 0 1 N N N -4.917 -0.266 38.330 0.720 8.690 0.492 H15 Z1E 67 Z1E H16 H16 H 0 1 N N N -10.841 2.339 36.537 -0.295 3.192 -3.145 H16 Z1E 68 Z1E H17 H17 H 0 1 N N N -3.663 11.009 35.162 4.684 -2.558 -2.205 H17 Z1E 69 Z1E H18 H18 H 0 1 N N N -5.185 10.757 34.241 3.536 -2.111 -3.489 H18 Z1E 70 Z1E H19 H19 H 0 1 N N N -4.878 12.327 35.059 4.236 -0.852 -2.443 H19 Z1E 71 Z1E H20 H20 H 0 1 N N N -7.418 10.676 37.206 1.381 -3.613 -0.851 H20 Z1E 72 Z1E H21 H21 H 0 1 N N N -7.031 12.135 36.233 1.869 -3.723 -2.560 H21 Z1E 73 Z1E H22 H22 H 0 1 N N N -7.337 10.565 35.415 3.017 -4.170 -1.276 H22 Z1E 74 Z1E H23 H23 H 0 1 N N N -5.338 11.079 38.520 1.960 -0.078 -1.929 H23 Z1E 75 Z1E H24 H24 H 0 1 N N N -3.770 11.280 37.667 1.182 -1.381 -2.859 H24 Z1E 76 Z1E H25 H25 H 0 1 N N N -5.051 12.528 37.500 0.787 -1.157 -1.138 H25 Z1E 77 Z1E H26 H26 H 0 1 N N N -11.252 -1.198 37.265 0.456 4.349 -4.705 H26 Z1E 78 Z1E H27 H27 H 0 1 N N N -11.647 0.542 37.472 -1.295 4.506 -4.426 H27 Z1E 79 Z1E H28 H28 H 0 1 N N N -11.031 -0.058 35.895 -0.426 5.753 -5.353 H28 Z1E 80 Z1E H29 H29 H 0 1 N N N -1.677 6.333 41.084 8.219 -1.518 1.556 H29 Z1E 81 Z1E H30 H30 H 0 1 N N N -1.798 8.062 40.615 9.259 -1.156 0.158 H30 Z1E 82 Z1E H31 H31 H 0 1 N N N -3.224 6.983 40.445 7.542 -0.686 0.136 H31 Z1E 83 Z1E H32 H32 H 0 1 N N N -1.575 4.583 39.376 8.633 -4.815 -0.123 H32 Z1E 84 Z1E H33 H33 H 0 1 N N N -3.119 5.116 38.627 9.896 -3.567 0.007 H33 Z1E 85 Z1E H34 H34 H 0 1 N N N -1.628 5.007 37.631 8.856 -3.929 1.405 H34 Z1E 86 Z1E H35 H35 H 0 1 N N N 0.356 6.304 39.471 7.229 -1.929 -2.009 H35 Z1E 87 Z1E H36 H36 H 0 1 N N N 0.072 6.721 37.747 8.946 -2.399 -1.987 H36 Z1E 88 Z1E H37 H37 H 0 1 N N N 0.003 8.003 39.004 7.683 -3.647 -2.116 H37 Z1E 89 Z1E H38 H38 H 0 1 N N N -4.924 9.834 29.045 -4.302 -5.114 0.148 H38 Z1E 90 Z1E H39 H39 H 0 1 N N N -8.668 7.277 30.515 -3.491 -0.381 0.760 H39 Z1E 91 Z1E H40 H40 H 0 1 N N N -10.836 6.557 29.906 -6.856 -0.589 1.156 H40 Z1E 92 Z1E H41 H41 H 0 1 N N N -12.033 9.355 29.198 -8.967 0.025 -0.109 H41 Z1E 93 Z1E H42 H42 H 0 1 N N N -12.760 8.159 30.324 -7.994 0.152 -1.671 H42 Z1E 94 Z1E H43 H43 H 0 1 N N N -12.163 7.636 27.288 -7.313 -2.281 -1.445 H43 Z1E 95 Z1E H44 H44 H 0 1 N N N -12.890 6.440 28.415 -8.286 -2.408 0.117 H44 Z1E 96 # 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 Z1E O50 S47 DOUB N N 1 Z1E C52 C49 SING N N 2 Z1E C52 C51 SING N N 3 Z1E O48 S47 DOUB N N 4 Z1E O46 C44 DOUB N N 5 Z1E S47 C49 SING N N 6 Z1E S47 N45 SING N N 7 Z1E C49 C51 SING N N 8 Z1E C44 N45 SING N N 9 Z1E C44 C2 SING N N 10 Z1E C41 F43 SING N N 11 Z1E C41 F42 SING N N 12 Z1E C41 C3 SING N N 13 Z1E C4 C2 SING N N 14 Z1E C4 C3 SING N N 15 Z1E C2 C3 SING N N 16 Z1E C2 N5 SING N N 17 Z1E N5 C9 SING N N 18 Z1E C9 O25 DOUB N N 19 Z1E C9 C8 SING N N 20 Z1E C8 C16 SING N N 21 Z1E C8 N6 SING N N 22 Z1E O23 C7 DOUB N N 23 Z1E C16 C17 SING N N 24 Z1E C32 C22 SING N N 25 Z1E N6 C7 SING N N 26 Z1E N6 C15 SING N N 27 Z1E C7 C10 SING N N 28 Z1E C17 O18 SING N N 29 Z1E C17 C15 SING N N 30 Z1E C33 C22 SING N N 31 Z1E O18 C11 SING N N 32 Z1E C22 C10 SING N N 33 Z1E C22 C34 SING N N 34 Z1E N20 C11 DOUB Y N 35 Z1E N20 C30 SING Y N 36 Z1E C10 N13 SING N N 37 Z1E C11 C14 SING Y N 38 Z1E C30 C31 DOUB Y N 39 Z1E C36 O35 SING N N 40 Z1E N13 C12 SING N N 41 Z1E C14 C24 DOUB Y N 42 Z1E C14 C19 SING Y N 43 Z1E C31 C19 SING Y N 44 Z1E C31 O35 SING N N 45 Z1E C24 C29 SING Y N 46 Z1E C19 C27 DOUB Y N 47 Z1E C29 CL1 SING N N 48 Z1E C29 C28 DOUB Y N 49 Z1E C27 C28 SING Y N 50 Z1E C12 O21 SING N N 51 Z1E C12 O26 DOUB N N 52 Z1E O21 C37 SING N N 53 Z1E C39 C37 SING N N 54 Z1E C40 C37 SING N N 55 Z1E C37 C38 SING N N 56 Z1E C3 H1 SING N N 57 Z1E C4 H2 SING N N 58 Z1E C4 H3 SING N N 59 Z1E N5 H4 SING N N 60 Z1E C8 H5 SING N N 61 Z1E C10 H6 SING N N 62 Z1E N13 H7 SING N N 63 Z1E C15 H8 SING N N 64 Z1E C15 H9 SING N N 65 Z1E C16 H10 SING N N 66 Z1E C16 H11 SING N N 67 Z1E C17 H12 SING N N 68 Z1E C24 H13 SING N N 69 Z1E C27 H14 SING N N 70 Z1E C28 H15 SING N N 71 Z1E C30 H16 SING N N 72 Z1E C32 H17 SING N N 73 Z1E C32 H18 SING N N 74 Z1E C32 H19 SING N N 75 Z1E C33 H20 SING N N 76 Z1E C33 H21 SING N N 77 Z1E C33 H22 SING N N 78 Z1E C34 H23 SING N N 79 Z1E C34 H24 SING N N 80 Z1E C34 H25 SING N N 81 Z1E C36 H26 SING N N 82 Z1E C36 H27 SING N N 83 Z1E C36 H28 SING N N 84 Z1E C38 H29 SING N N 85 Z1E C38 H30 SING N N 86 Z1E C38 H31 SING N N 87 Z1E C39 H32 SING N N 88 Z1E C39 H33 SING N N 89 Z1E C39 H34 SING N N 90 Z1E C40 H35 SING N N 91 Z1E C40 H36 SING N N 92 Z1E C40 H37 SING N N 93 Z1E C41 H38 SING N N 94 Z1E N45 H39 SING N N 95 Z1E C49 H40 SING N N 96 Z1E C51 H41 SING N N 97 Z1E C51 H42 SING N N 98 Z1E C52 H43 SING N N 99 Z1E C52 H44 SING N N 100 # 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 Z1E SMILES ACDLabs 12.01 "C1(C(C1)C(F)F)(NC(C2N(C(C(NC(OC(C)(C)C)=O)C(C)(C)C)=O)CC(C2)Oc4c3cc(ccc3c(cn4)OC)Cl)=O)C(NS(C5CC5)(=O)=O)=O" Z1E InChI InChI 1.03 ;InChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22+,23+,25-,34-/m1/s1 ; Z1E InChIKey InChI 1.03 PSVSXONHXYMVQH-GGFAASIMSA-N Z1E SMILES_CANONICAL CACTVS 3.385 "COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15" Z1E SMILES CACTVS 3.385 "COc1cnc(O[CH]2C[CH](N(C2)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C]3(C[CH]3C(F)F)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15" Z1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C(F)F)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C" Z1E SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C(F)F)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C" # 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 Z1E "SYSTEMATIC NAME" ACDLabs 12.01 "N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide" Z1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{R})-2-[bis(fluoranyl)methyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-chloranyl-4-methoxy-isoquinolin-1-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z1E "Create component" 2017-11-29 RCSB Z1E "Initial release" 2018-03-21 RCSB #