data_1Y1 # _chem_comp.id 1Y1 _chem_comp.name "4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H52 Cl N7 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-30 _chem_comp.pdbx_modified_date 2013-08-09 _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 922.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1Y1 _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 4LXE _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 1Y1 C1 C1 C 0 1 Y N N -36.844 -20.512 -22.345 -7.083 1.011 -4.026 C1 1Y1 1 1Y1 C2 C2 C 0 1 Y N N -37.248 -20.853 -23.605 -6.827 2.172 -3.326 C2 1Y1 2 1Y1 C3 C3 C 0 1 Y N N -37.962 -23.381 -25.823 -5.288 4.179 -1.539 C3 1Y1 3 1Y1 C4 C4 C 0 1 Y N N -39.056 -21.260 -25.884 -7.196 3.748 -0.130 C4 1Y1 4 1Y1 C5 C5 C 0 1 Y N N -46.874 -21.697 -23.043 0.546 0.863 2.993 C5 1Y1 5 1Y1 C6 C6 C 0 1 Y N N -49.472 -27.162 -20.017 -0.129 -5.592 0.856 C6 1Y1 6 1Y1 CL6 CL6 CL 0 0 N N N -39.574 -22.969 -29.381 -5.543 7.170 1.093 CL6 1Y1 7 1Y1 C7 C7 C 0 1 Y N N -45.501 -21.887 -22.984 -0.788 0.880 2.703 C7 1Y1 8 1Y1 C8 C8 C 0 1 Y N N -52.696 -25.480 -19.289 6.852 1.920 0.585 C8 1Y1 9 1Y1 C9 C9 C 0 1 Y N N -37.163 -21.321 -21.290 -7.168 -0.198 -3.359 C9 1Y1 10 1Y1 C10 C10 C 0 1 Y N N -49.004 -26.687 -21.220 0.474 -4.585 1.574 C10 1Y1 11 1Y1 C11 C11 C 0 1 Y N N -52.462 -25.215 -20.616 6.173 1.934 1.786 C11 1Y1 12 1Y1 C12 C12 C 0 1 Y N N -38.326 -23.608 -27.132 -5.040 5.342 -0.838 C12 1Y1 13 1Y1 C13 C13 C 0 1 Y N N -39.427 -21.480 -27.192 -6.936 4.909 0.569 C13 1Y1 14 1Y1 C14 C14 C 0 1 Y N N -48.815 -24.470 -17.735 -0.267 -4.423 -2.565 C14 1Y1 15 1Y1 C15 C15 C 0 1 Y N N -48.263 -24.607 -20.229 0.687 -3.244 -0.412 C15 1Y1 16 1Y1 C16 C16 C 0 1 Y N N -45.824 -24.189 -22.623 -0.624 -1.317 1.717 C16 1Y1 17 1Y1 C17 C17 C 0 1 Y N N -51.677 -23.039 -20.054 6.139 -0.463 1.804 C17 1Y1 18 1Y1 C18 C18 C 0 1 Y N N -49.429 -25.380 -16.904 -0.837 -5.631 -2.695 C18 1Y1 19 1Y1 C19 C19 C 0 1 Y N N -48.753 -25.064 -19.018 0.082 -4.263 -1.151 C19 1Y1 20 1Y1 C20 C20 C 0 1 Y N N -38.353 -22.222 -25.185 -6.371 3.376 -1.190 C20 1Y1 21 1Y1 C21 C21 C 0 1 Y N N -38.001 -21.991 -23.810 -6.647 2.128 -1.944 C21 1Y1 22 1Y1 C22 C22 C 0 1 Y N N -47.751 -22.752 -22.922 1.324 -0.248 2.649 C22 1Y1 23 1Y1 C23 C23 C 0 1 Y N N -38.368 -22.810 -22.734 -6.727 0.910 -1.275 C23 1Y1 24 1Y1 C24 C24 C 0 1 Y N N -49.335 -26.311 -18.938 -0.329 -5.447 -0.513 C24 1Y1 25 1Y1 C25 C25 C 0 1 Y N N -44.928 -23.143 -22.774 -1.384 -0.206 2.064 C25 1Y1 26 1Y1 C26 C26 C 0 1 Y N N -52.424 -24.551 -18.299 7.173 0.709 -0.016 C26 1Y1 27 1Y1 C27 C27 C 0 1 Y N N -51.904 -23.331 -18.715 6.813 -0.484 0.598 C27 1Y1 28 1Y1 C28 C28 C 0 1 Y N N -48.411 -25.448 -21.305 0.883 -3.411 0.945 C28 1Y1 29 1Y1 C29 C29 C 0 1 Y N N -37.929 -22.452 -21.460 -6.990 -0.250 -1.984 C29 1Y1 30 1Y1 C30 C30 C 0 1 Y N N -47.194 -23.996 -22.701 0.729 -1.344 2.006 C30 1Y1 31 1Y1 C31 C31 C 0 1 Y N N -51.953 -24.000 -21.000 5.817 0.745 2.396 C31 1Y1 32 1Y1 C32 C32 C 0 1 Y N N -39.072 -22.665 -27.789 -5.861 5.707 0.215 C32 1Y1 33 1Y1 C33 C33 C 0 1 N N N -49.232 -22.528 -22.927 2.763 -0.266 2.961 C33 1Y1 34 1Y1 C34 C34 C 0 1 N N N -53.417 -25.467 -14.150 9.686 2.928 -3.686 C34 1Y1 35 1Y1 C35 C35 C 0 1 N N N -53.595 -27.881 -14.864 8.034 1.118 -4.155 C35 1Y1 36 1Y1 C36 C36 C 0 1 N N N -42.660 -22.234 -22.626 -2.980 -0.391 0.339 C36 1Y1 37 1Y1 C37 C37 C 0 1 N N N -43.033 -24.511 -23.508 -3.353 1.080 2.225 C37 1Y1 38 1Y1 C38 C38 C 0 1 N N N -41.266 -22.636 -22.212 -4.487 -0.433 0.075 C38 1Y1 39 1Y1 C39 C39 C 0 1 N N N -41.610 -24.893 -23.142 -4.860 1.038 1.960 C39 1Y1 40 1Y1 C40 C40 C 0 1 N N N -54.022 -25.887 -12.820 10.318 2.639 -5.050 C40 1Y1 41 1Y1 C41 C41 C 0 1 N N N -54.140 -28.155 -13.476 8.730 0.899 -5.501 C41 1Y1 42 1Y1 C42 C42 C 0 1 N N N -53.753 -26.428 -15.278 9.055 1.643 -3.141 C42 1Y1 43 1Y1 C43 C43 C 0 1 N N N -38.377 -25.220 -16.411 -9.802 -3.881 -0.973 C43 1Y1 44 1Y1 C44 C44 C 0 1 N N N -37.929 -25.364 -18.930 -8.378 -4.660 0.824 C44 1Y1 45 1Y1 C45 C45 C 0 1 N N N -39.262 -24.021 -22.919 -6.533 0.855 0.219 C45 1Y1 46 1Y1 C46 C46 C 0 1 N N N -52.963 -26.213 -16.561 8.353 1.940 -1.814 C46 1Y1 47 1Y1 C47 C47 C 0 1 N N N -39.038 -23.310 -18.006 -7.394 -3.833 -1.228 C47 1Y1 48 1Y1 C48 C48 C 0 1 N N N -38.754 -22.481 -19.252 -7.344 -2.597 -2.128 C48 1Y1 49 1Y1 N49 N49 N 0 1 Y N N -49.734 -26.485 -17.644 -0.885 -6.258 -1.480 N49 1Y1 50 1Y1 N50 N50 N 0 1 N N N -43.524 -23.414 -22.661 -2.743 -0.179 1.774 N50 1Y1 51 1Y1 N51 N51 N 0 1 N N N -40.732 -23.687 -23.139 -5.096 0.826 0.525 N51 1Y1 52 1Y1 N52 N52 N 0 1 N N N -52.692 -24.825 -16.930 7.854 0.690 -1.235 N52 1Y1 53 1Y1 N53 N53 N 0 1 N N N -50.030 -23.677 -23.166 3.332 0.788 3.579 N53 1Y1 54 1Y1 N54 N54 N 0 1 N N N -38.189 -24.507 -17.741 -8.515 -3.708 -0.286 N54 1Y1 55 1Y1 N55 N55 N 1 1 N N N -51.591 -22.283 -17.761 7.159 -1.777 -0.034 N55 1Y1 56 1Y1 O56 O56 O 0 1 N N N -51.265 -21.181 -18.199 8.226 -1.909 -0.606 O56 1Y1 57 1Y1 O57 O57 O 0 1 N N N -49.772 -21.464 -22.619 3.438 -1.232 2.662 O57 1Y1 58 1Y1 O58 O58 O -1 1 N N N -51.654 -22.506 -16.551 6.375 -2.708 0.017 O58 1Y1 59 1Y1 O59 O59 O 0 1 N N N -52.229 -22.354 -22.976 5.209 -0.482 4.556 O59 1Y1 60 1Y1 O60 O60 O 0 1 N N N -52.256 -24.848 -23.438 5.245 2.018 4.538 O60 1Y1 61 1Y1 O61 O61 O 0 1 N N N -53.632 -27.227 -12.520 9.321 2.125 -5.936 O61 1Y1 62 1Y1 O62 O62 O 0 1 N N N -47.984 -25.117 -22.561 1.476 -2.425 1.669 O62 1Y1 63 1Y1 O63 O63 O 0 1 N N N -38.177 -23.246 -20.323 -7.069 -1.441 -1.334 O63 1Y1 64 1Y1 S64 S64 S 0 1 N N N -51.719 -23.697 -22.751 4.950 0.768 3.930 S64 1Y1 65 1Y1 H1 H1 H 0 1 N N N -36.276 -19.608 -22.183 -7.223 1.046 -5.096 H1 1Y1 66 1Y1 H2 H2 H 0 1 N N N -36.977 -20.229 -24.444 -6.765 3.115 -3.849 H2 1Y1 67 1Y1 H3 H3 H 0 1 N N N -37.369 -24.113 -25.295 -4.646 3.895 -2.360 H3 1Y1 68 1Y1 H4 H4 H 0 1 N N N -39.316 -20.329 -25.402 -8.036 3.128 0.145 H4 1Y1 69 1Y1 H5 H5 H 0 1 N N N -47.264 -20.700 -23.187 1.002 1.710 3.484 H5 1Y1 70 1Y1 H6 H6 H 0 1 N N N -49.919 -28.140 -19.922 -0.441 -6.498 1.354 H6 1Y1 71 1Y1 H7 H7 H 0 1 N N N -44.852 -21.032 -23.105 -1.385 1.739 2.971 H7 1Y1 72 1Y1 H8 H8 H 0 1 N N N -53.104 -26.440 -19.010 7.130 2.849 0.109 H8 1Y1 73 1Y1 H9 H9 H 0 1 N N N -36.807 -21.067 -20.303 -7.373 -1.103 -3.911 H9 1Y1 74 1Y1 H10 H10 H 0 1 N N N -49.103 -27.293 -22.108 0.632 -4.705 2.636 H10 1Y1 75 1Y1 H11 H11 H 0 1 N N N -52.680 -25.966 -21.361 5.919 2.875 2.252 H11 1Y1 76 1Y1 H12 H12 H 0 1 N N N -38.027 -24.517 -27.634 -4.203 5.967 -1.111 H12 1Y1 77 1Y1 H13 H13 H 0 1 N N N -39.986 -20.735 -27.738 -7.574 5.199 1.391 H13 1Y1 78 1Y1 H14 H14 H 0 1 N N N -48.451 -23.491 -17.460 -0.095 -3.705 -3.354 H14 1Y1 79 1Y1 H15 H15 H 0 1 N N N -47.790 -23.641 -20.323 1.004 -2.334 -0.898 H15 1Y1 80 1Y1 H16 H16 H 0 1 N N N -45.444 -25.183 -22.439 -1.089 -2.157 1.222 H16 1Y1 81 1Y1 H17 H17 H 0 1 N N N -51.290 -22.074 -20.348 5.859 -1.390 2.282 H17 1Y1 82 1Y1 H18 H18 H 0 1 N N N -49.633 -25.243 -15.852 -1.205 -6.047 -3.622 H18 1Y1 83 1Y1 HN49 HN49 H 0 0 N N N -50.185 -27.304 -17.290 -1.254 -7.140 -1.322 HN49 1Y1 84 1Y1 HN52 HN52 H 0 0 N N N -51.897 -24.525 -16.403 7.996 -0.150 -1.699 HN52 1Y1 85 1Y1 H34 H34 H 0 1 N N N -52.323 -25.422 -14.040 10.453 3.279 -2.996 H34 1Y1 86 1Y1 H34A H34A H 0 0 N N N -53.801 -24.470 -14.412 8.917 3.694 -3.795 H34A 1Y1 87 1Y1 H35 H35 H 0 1 N N N -54.134 -28.513 -15.585 7.232 1.847 -4.274 H35 1Y1 88 1Y1 H35A H35A H 0 0 N N N -52.525 -28.137 -14.879 7.620 0.175 -3.801 H35A 1Y1 89 1Y1 H36 H36 H 0 1 N N N -42.627 -21.776 -23.625 -2.531 -1.335 0.032 H36 1Y1 90 1Y1 H36A H36A H 0 0 N N N -43.061 -21.509 -21.903 -2.534 0.426 -0.228 H36A 1Y1 91 1Y1 H37 H37 H 0 1 N N N -43.059 -24.191 -24.560 -2.911 1.914 1.680 H37 1Y1 92 1Y1 H37A H37A H 0 0 N N N -43.685 -25.387 -23.375 -3.175 1.208 3.293 H37A 1Y1 93 1Y1 H38 H38 H 0 1 N N N -40.609 -21.754 -22.245 -4.665 -0.561 -0.993 H38 1Y1 94 1Y1 H38A H38A H 0 0 N N N -41.292 -23.035 -21.187 -4.929 -1.267 0.620 H38A 1Y1 95 1Y1 H39 H39 H 0 1 N N N -41.603 -25.349 -22.141 -5.306 0.221 2.527 H39 1Y1 96 1Y1 H39A H39A H 0 0 N N N -41.229 -25.617 -23.877 -5.309 1.982 2.267 H39A 1Y1 97 1Y1 H40 H40 H 0 1 N N N -53.664 -25.215 -12.026 10.731 3.560 -5.462 H40 1Y1 98 1Y1 H40A H40A H 0 0 N N N -55.119 -25.830 -12.882 11.114 1.904 -4.933 H40A 1Y1 99 1Y1 H41 H41 H 0 1 N N N -55.237 -28.077 -13.501 9.505 0.141 -5.390 H41 1Y1 100 1Y1 H41A H41A H 0 0 N N N -53.852 -29.173 -13.174 7.999 0.566 -6.238 H41A 1Y1 101 1Y1 H42 H42 H 0 1 N N N -54.814 -26.277 -15.525 9.832 0.894 -2.984 H42 1Y1 102 1Y1 H43 H43 H 0 1 N N N -38.561 -24.478 -15.620 -10.614 -3.784 -0.252 H43 1Y1 103 1Y1 H43A H43A H 0 0 N N N -39.236 -25.903 -16.480 -9.907 -3.119 -1.745 H43A 1Y1 104 1Y1 H43B H43B H 0 0 N N N -37.470 -25.795 -16.172 -9.839 -4.870 -1.431 H43B 1Y1 105 1Y1 H44 H44 H 0 1 N N N -37.813 -24.730 -19.821 -7.492 -4.412 1.409 H44 1Y1 106 1Y1 H44A H44A H 0 0 N N N -37.008 -25.944 -18.770 -9.261 -4.605 1.461 H44A 1Y1 107 1Y1 H44B H44B H 0 0 N N N -38.774 -26.052 -19.078 -8.280 -5.670 0.426 H44B 1Y1 108 1Y1 H45 H45 H 0 1 N N N -38.902 -24.585 -23.792 -6.984 1.735 0.677 H45 1Y1 109 1Y1 H45A H45A H 0 0 N N N -39.182 -24.649 -22.019 -7.007 -0.043 0.614 H45A 1Y1 110 1Y1 H46 H46 H 0 1 N N N -51.996 -26.725 -16.449 9.059 2.403 -1.125 H46 1Y1 111 1Y1 H46A H46A H 0 0 N N N -53.529 -26.674 -17.384 7.518 2.619 -1.989 H46A 1Y1 112 1Y1 H47 H47 H 0 1 N N N -38.935 -22.640 -17.140 -7.534 -4.724 -1.842 H47 1Y1 113 1Y1 H47A H47A H 0 0 N N N -40.079 -23.659 -18.078 -6.460 -3.917 -0.673 H47A 1Y1 114 1Y1 H48 H48 H 0 1 N N N -39.700 -22.045 -19.605 -6.558 -2.721 -2.872 H48 1Y1 115 1Y1 H48A H48A H 0 0 N N N -38.056 -21.674 -18.983 -8.304 -2.473 -2.629 H48A 1Y1 116 1Y1 HN53 HN53 H 0 0 N N N -49.615 -24.487 -23.579 2.794 1.559 3.818 HN53 1Y1 117 # 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 1Y1 C2 C1 DOUB Y N 1 1Y1 C1 H1 SING N N 2 1Y1 C1 C9 SING Y N 3 1Y1 H2 C2 SING N N 4 1Y1 C21 C2 SING Y N 5 1Y1 C12 C3 DOUB Y N 6 1Y1 C3 H3 SING N N 7 1Y1 C3 C20 SING Y N 8 1Y1 C13 C4 SING Y N 9 1Y1 C4 H4 SING N N 10 1Y1 C4 C20 DOUB Y N 11 1Y1 H5 C5 SING N N 12 1Y1 C5 C7 DOUB Y N 13 1Y1 C5 C22 SING Y N 14 1Y1 C10 C6 DOUB Y N 15 1Y1 C6 H6 SING N N 16 1Y1 C6 C24 SING Y N 17 1Y1 CL6 C32 SING N N 18 1Y1 H7 C7 SING N N 19 1Y1 C7 C25 SING Y N 20 1Y1 C11 C8 DOUB Y N 21 1Y1 C8 H8 SING N N 22 1Y1 C8 C26 SING Y N 23 1Y1 C29 C9 DOUB Y N 24 1Y1 C9 H9 SING N N 25 1Y1 H10 C10 SING N N 26 1Y1 C28 C10 SING Y N 27 1Y1 H11 C11 SING N N 28 1Y1 C31 C11 SING Y N 29 1Y1 C32 C12 SING Y N 30 1Y1 H12 C12 SING N N 31 1Y1 C32 C13 DOUB Y N 32 1Y1 H13 C13 SING N N 33 1Y1 C19 C14 SING Y N 34 1Y1 C14 H14 SING N N 35 1Y1 C14 C18 DOUB Y N 36 1Y1 C28 C15 DOUB Y N 37 1Y1 H15 C15 SING N N 38 1Y1 C15 C19 SING Y N 39 1Y1 C25 C16 DOUB Y N 40 1Y1 C30 C16 SING Y N 41 1Y1 C16 H16 SING N N 42 1Y1 C31 C17 DOUB Y N 43 1Y1 H17 C17 SING N N 44 1Y1 C17 C27 SING Y N 45 1Y1 N49 C18 SING Y N 46 1Y1 C18 H18 SING N N 47 1Y1 C19 C24 DOUB Y N 48 1Y1 C20 C21 SING N N 49 1Y1 C21 C23 DOUB Y N 50 1Y1 C33 C22 SING N N 51 1Y1 C22 C30 DOUB Y N 52 1Y1 C45 C23 SING N N 53 1Y1 C23 C29 SING Y N 54 1Y1 C24 N49 SING Y N 55 1Y1 C25 N50 SING N N 56 1Y1 C27 C26 DOUB Y N 57 1Y1 C26 N52 SING N N 58 1Y1 C27 N55 SING N N 59 1Y1 O62 C28 SING N N 60 1Y1 C29 O63 SING N N 61 1Y1 C30 O62 SING N N 62 1Y1 S64 C31 SING N N 63 1Y1 N53 C33 SING N N 64 1Y1 C33 O57 DOUB N N 65 1Y1 C42 C34 SING N N 66 1Y1 C34 C40 SING N N 67 1Y1 C34 H34 SING N N 68 1Y1 C34 H34A SING N N 69 1Y1 C42 C35 SING N N 70 1Y1 C35 C41 SING N N 71 1Y1 C35 H35 SING N N 72 1Y1 C35 H35A SING N N 73 1Y1 N50 C36 SING N N 74 1Y1 C36 C38 SING N N 75 1Y1 C36 H36 SING N N 76 1Y1 C36 H36A SING N N 77 1Y1 C37 C39 SING N N 78 1Y1 C37 N50 SING N N 79 1Y1 C37 H37 SING N N 80 1Y1 C37 H37A SING N N 81 1Y1 N51 C38 SING N N 82 1Y1 C38 H38 SING N N 83 1Y1 C38 H38A SING N N 84 1Y1 C39 N51 SING N N 85 1Y1 C39 H39 SING N N 86 1Y1 C39 H39A SING N N 87 1Y1 C40 O61 SING N N 88 1Y1 C40 H40 SING N N 89 1Y1 C40 H40A SING N N 90 1Y1 C41 O61 SING N N 91 1Y1 C41 H41 SING N N 92 1Y1 C41 H41A SING N N 93 1Y1 C46 C42 SING N N 94 1Y1 C42 H42 SING N N 95 1Y1 N54 C43 SING N N 96 1Y1 C43 H43 SING N N 97 1Y1 C43 H43A SING N N 98 1Y1 C43 H43B SING N N 99 1Y1 C44 N54 SING N N 100 1Y1 C44 H44 SING N N 101 1Y1 C44 H44A SING N N 102 1Y1 C44 H44B SING N N 103 1Y1 N51 C45 SING N N 104 1Y1 C45 H45 SING N N 105 1Y1 C45 H45A SING N N 106 1Y1 N52 C46 SING N N 107 1Y1 C46 H46 SING N N 108 1Y1 C46 H46A SING N N 109 1Y1 C48 C47 SING N N 110 1Y1 C47 N54 SING N N 111 1Y1 C47 H47 SING N N 112 1Y1 C47 H47A SING N N 113 1Y1 O63 C48 SING N N 114 1Y1 C48 H48 SING N N 115 1Y1 C48 H48A SING N N 116 1Y1 N49 HN49 SING N N 117 1Y1 N52 HN52 SING N N 118 1Y1 N53 S64 SING N N 119 1Y1 N53 HN53 SING N N 120 1Y1 O56 N55 DOUB N N 121 1Y1 N55 O58 SING N N 122 1Y1 O59 S64 DOUB N N 123 1Y1 O60 S64 DOUB N N 124 # 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 1Y1 SMILES ACDLabs 12.01 "Clc1ccc(cc1)c2cccc(OCCN(C)C)c2CN8CCN(c5ccc(c(Oc4cc3ccnc3cc4)c5)C(=O)NS(=O)(=O)c7ccc(NCC6CCOCC6)c([N+]([O-])=O)c7)CC8" 1Y1 InChI InChI 1.03 ;InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-46-5-3-4-40(34-6-8-36(49)9-7-34)42(46)32-54-20-22-55(23-21-54)37-10-13-41(47(29-37)64-38-11-14-43-35(28-38)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57) ; 1Y1 InChIKey InChI 1.03 OEPSXIVYHBPSCA-UHFFFAOYSA-N 1Y1 SMILES_CANONICAL CACTVS 3.385 "CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl)cc8" 1Y1 SMILES CACTVS 3.385 "CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl)cc8" 1Y1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(c(c3)Oc4ccc5c(c4)cc[nH]5)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NCC7CCOCC7)c8ccc(cc8)Cl" 1Y1 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(c(c3)Oc4ccc5c(c4)cc[nH]5)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NCC7CCOCC7)c8ccc(cc8)Cl" # 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 1Y1 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide" 1Y1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1Y1 "Create component" 2013-07-30 RCSB 1Y1 "Initial release" 2013-08-14 RCSB #