data_6NB # _chem_comp.id 6NB _chem_comp.name "N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C52 H48 F4 N6 O10 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-10 _chem_comp.pdbx_modified_date 2016-09-09 _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 1057.095 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6NB _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 5JSM _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 6NB C10 C1 C 0 1 Y N N -16.335 7.958 21.689 8.833 2.479 -2.469 C10 6NB 1 6NB C13 C2 C 0 1 Y N N -16.040 10.133 21.882 10.863 2.928 -1.618 C13 6NB 2 6NB C15 C3 C 0 1 Y N N -14.721 12.153 19.970 12.608 1.379 0.319 C15 6NB 3 6NB C17 C4 C 0 1 Y N N -13.341 13.755 21.200 13.797 2.636 1.993 C17 6NB 4 6NB C20 C5 C 0 1 Y N N -15.560 13.175 19.541 13.818 1.085 -0.317 C20 6NB 5 6NB C21 C6 C 0 1 N N N -16.226 17.280 21.810 17.278 -0.191 1.638 C21 6NB 6 6NB C22 C7 C 0 1 N N N -17.675 17.044 22.341 18.502 -0.407 2.530 C22 6NB 7 6NB C24 C8 C 0 1 N N N -14.371 0.685 16.325 2.251 -3.772 -2.615 C24 6NB 8 6NB C26 C9 C 0 1 N N N -13.360 -2.467 15.062 0.190 -6.225 -0.707 C26 6NB 9 6NB C28 C10 C 0 1 N N N -9.913 -2.853 16.106 -1.365 -4.948 2.432 C28 6NB 10 6NB N01 N1 N 0 1 Y N N -16.640 6.664 21.948 7.665 2.480 -3.099 N01 6NB 11 6NB N02 N2 N 0 1 Y N N -16.451 9.057 22.503 9.864 3.390 -2.408 N02 6NB 12 6NB N03 N3 N 0 1 N N N -16.197 15.480 19.480 16.222 1.281 -0.424 N03 6NB 13 6NB N04 N4 N 0 1 Y N N -8.885 -10.213 21.749 -7.663 2.548 2.910 N04 6NB 14 6NB N05 N5 N 0 1 Y N N -9.218 -12.617 22.008 -9.865 3.430 2.193 N05 6NB 15 6NB N N6 N 0 1 N N N -8.858 -18.777 18.421 -16.163 1.610 0.485 N 6NB 16 6NB C01 C11 C 0 1 Y N N -15.380 2.821 16.903 4.358 -2.875 -1.972 C01 6NB 17 6NB C02 C12 C 0 1 Y N N -15.636 4.105 16.490 4.051 -1.762 -2.742 C02 6NB 18 6NB C03 C13 C 0 1 Y N N -15.813 5.139 17.440 4.945 -0.715 -2.829 C03 6NB 19 6NB C04 C14 C 0 1 Y N N -15.728 4.850 18.793 6.156 -0.776 -2.142 C04 6NB 20 6NB C05 C15 C 0 1 Y N N -15.480 3.549 19.237 6.461 -1.895 -1.370 C05 6NB 21 6NB C06 C16 C 0 1 Y N N -15.304 2.520 18.286 5.563 -2.939 -1.288 C06 6NB 22 6NB C07 C17 C 0 1 Y N N -15.928 5.989 19.794 7.120 0.349 -2.234 C07 6NB 23 6NB C08 C18 C 0 1 Y N N -15.570 7.339 19.458 8.331 0.301 -1.543 C08 6NB 24 6NB C09 C19 C 0 1 Y N N -15.799 8.330 20.479 9.198 1.382 -1.669 C09 6NB 25 6NB C11 C20 C 0 1 Y N N -16.443 5.705 21.038 6.824 1.475 -3.006 C11 6NB 26 6NB C12 C21 C 0 1 Y N N -15.602 9.772 20.583 10.530 1.699 -1.125 C12 6NB 27 6NB C14 C22 C 0 1 N N N -15.037 10.718 19.527 11.338 0.862 -0.229 C14 6NB 28 6NB C16 C23 C 0 1 Y N N -13.625 12.435 20.793 12.606 2.159 1.480 C16 6NB 29 6NB C18 C24 C 0 1 Y N N -14.204 14.799 20.758 14.993 2.345 1.362 C18 6NB 30 6NB C19 C25 C 0 1 Y N N -15.309 14.491 19.941 15.007 1.571 0.209 C19 6NB 31 6NB C23 C26 C 0 1 N N N -17.675 17.150 23.888 18.221 -1.542 3.517 C23 6NB 32 6NB C25 C27 C 0 1 N N N -14.299 -0.308 15.177 1.390 -5.017 -2.395 C25 6NB 33 6NB C27 C28 C 0 1 N N N -12.020 -3.178 15.010 -0.162 -6.203 0.781 C27 6NB 34 6NB C29 C29 C 0 1 N N N -10.104 -4.377 15.865 -2.231 -3.700 2.614 C29 6NB 35 6NB C30 C30 C 0 1 Y N N -8.910 -6.037 16.945 -4.340 -2.830 1.945 C30 6NB 36 6NB C31 C31 C 0 1 Y N N -8.565 -7.280 16.461 -4.037 -1.692 2.681 C31 6NB 37 6NB C32 C32 C 0 1 Y N N -8.613 -8.382 17.295 -4.934 -0.646 2.736 C32 6NB 38 6NB C33 C33 C 0 1 Y N N -9.050 -8.193 18.636 -6.145 -0.731 2.052 C33 6NB 39 6NB C34 C34 C 0 1 Y N N -9.405 -6.950 19.118 -6.446 -1.874 1.314 C34 6NB 40 6NB C35 C35 C 0 1 Y N N -9.344 -5.838 18.292 -5.545 -2.918 1.263 C35 6NB 41 6NB C36 C36 C 0 1 Y N N -9.110 -9.403 19.562 -7.112 0.393 2.109 C36 6NB 42 6NB C37 C37 C 0 1 Y N N -9.359 -10.703 19.037 -8.327 0.316 1.429 C37 6NB 43 6NB C38 C38 C 0 1 Y N N -9.386 -11.763 19.975 -9.195 1.400 1.519 C38 6NB 44 6NB C39 C39 C 0 1 Y N N -9.148 -11.482 21.294 -8.831 2.524 2.280 C39 6NB 45 6NB C40 C40 C 0 1 Y N N -8.863 -9.210 20.929 -6.819 1.542 2.847 C40 6NB 46 6NB C41 C41 C 0 1 Y N N -9.622 -13.208 19.920 -10.528 1.697 0.965 C41 6NB 47 6NB C42 C42 C 0 1 Y N N -9.500 -13.675 21.212 -10.863 2.941 1.418 C42 6NB 48 6NB C43 C43 C 0 1 N N N -9.915 -14.045 18.706 -11.335 0.829 0.098 C43 6NB 49 6NB C44 C44 C 0 1 Y N N -10.382 -15.528 18.922 -12.607 1.324 -0.464 C44 6NB 50 6NB C45 C45 C 0 1 Y N N -11.627 -15.857 19.461 -12.638 1.889 -1.744 C45 6NB 51 6NB C46 C46 C 0 1 Y N N -12.001 -17.187 19.659 -13.831 2.351 -2.266 C46 6NB 52 6NB C47 C47 C 0 1 Y N N -11.082 -18.188 19.310 -14.997 2.258 -1.528 C47 6NB 53 6NB C48 C48 C 0 1 Y N N -9.820 -17.823 18.776 -14.979 1.700 -0.256 C48 6NB 54 6NB C49 C49 C 0 1 Y N N -9.487 -16.510 18.585 -13.788 1.226 0.278 C49 6NB 55 6NB C50 C50 C 0 1 N N N -9.309 -20.695 20.539 -17.342 -0.296 -1.099 C50 6NB 56 6NB C51 C51 C 0 1 N N N -8.037 -20.652 21.364 -18.614 -0.695 -1.851 C51 6NB 57 6NB C C52 C 0 1 N N N -8.329 -21.200 22.745 -18.397 -2.043 -2.540 C 6NB 58 6NB O01 O1 O 0 1 N N N -14.865 10.364 18.378 10.960 -0.258 0.062 O01 6NB 59 6NB O02 O2 O 0 1 N N N -14.828 17.532 19.707 17.702 2.398 1.152 O02 6NB 60 6NB O03 O3 O 0 1 N N N -17.094 17.746 19.297 18.599 0.763 -0.474 O03 6NB 61 6NB O04 O4 O 0 1 N N N -15.205 1.775 15.891 3.473 -3.903 -1.884 O04 6NB 62 6NB O05 O5 O 0 1 N N N -13.142 -1.096 15.327 1.003 -5.092 -1.021 O05 6NB 63 6NB O06 O6 O 0 1 N N N -11.047 -2.253 15.457 -0.978 -5.063 1.061 O06 6NB 64 6NB O07 O7 O 0 1 N N N -8.836 -4.923 16.062 -3.452 -3.857 1.888 O07 6NB 65 6NB O08 O8 O 0 1 N N N -9.723 -13.648 17.597 -10.955 -0.299 -0.158 O08 6NB 66 6NB O09 O9 O 0 1 N N N -7.992 -21.086 18.134 -18.540 1.176 0.776 O09 6NB 67 6NB O O10 O 0 1 N N N -10.260 -20.858 18.087 -17.712 2.342 -1.243 O 6NB 68 6NB F01 F1 F 0 1 N N N -16.622 12.866 18.745 13.830 0.332 -1.438 F01 6NB 69 6NB F02 F2 F 0 1 N N N -12.855 11.386 21.147 11.440 2.447 2.100 F02 6NB 70 6NB F03 F3 F 0 1 N N N -8.315 -16.151 18.087 -13.770 0.677 1.513 F03 6NB 71 6NB F F4 F 0 1 N N N -12.447 -14.817 19.765 -11.502 1.982 -2.469 F 6NB 72 6NB S01 S1 S 0 1 N N N -16.110 17.031 20.052 17.611 1.155 0.469 S01 6NB 73 6NB S S2 S 0 1 N N N -9.069 -20.397 18.788 -17.598 1.302 -0.281 S 6NB 74 6NB H1 H1 H 0 1 N N N -16.035 11.132 22.292 11.783 3.454 -1.408 H1 6NB 75 6NB H2 H2 H 0 1 N N N -12.491 13.969 21.831 13.795 3.239 2.889 H2 6NB 76 6NB H3 H3 H 0 1 N N N -15.545 16.578 22.314 17.064 -1.107 1.087 H3 6NB 77 6NB H4 H4 H 0 1 N N N -15.927 18.313 22.043 16.419 0.069 2.257 H4 6NB 78 6NB H5 H5 H 0 1 N N N -18.349 17.804 21.920 19.361 -0.667 1.912 H5 6NB 79 6NB H6 H6 H 0 1 N N N -18.018 16.043 22.041 18.716 0.509 3.081 H6 6NB 80 6NB H7 H7 H 0 1 N N N -14.809 0.205 17.212 2.473 -3.666 -3.677 H7 6NB 81 6NB H8 H8 H 0 1 N N N -13.364 1.054 16.568 1.713 -2.891 -2.266 H8 6NB 82 6NB H9 H9 H 0 1 N N N -13.875 -2.579 14.096 0.737 -7.139 -0.938 H9 6NB 83 6NB H10 H10 H 0 1 N N N -13.979 -2.903 15.860 -0.725 -6.190 -1.298 H10 6NB 84 6NB H11 H11 H 0 1 N N N -8.973 -2.501 15.656 -0.475 -4.867 3.055 H11 6NB 85 6NB H12 H12 H 0 1 N N N -9.912 -2.624 17.182 -1.934 -5.831 2.724 H12 6NB 86 6NB H13 H13 H 0 1 N N N -16.074 15.534 18.489 16.250 1.153 -1.385 H13 6NB 87 6NB H14 H14 H 0 1 N N N -9.080 -12.673 22.997 -9.877 4.297 2.627 H14 6NB 88 6NB H15 H15 H 0 1 N N N -8.757 -18.722 17.428 -16.143 1.727 1.448 H15 6NB 89 6NB H16 H16 H 0 1 N N N -15.703 4.327 15.435 3.113 -1.715 -3.274 H16 6NB 90 6NB H17 H17 H 0 1 N N N -16.013 6.148 17.112 4.706 0.152 -3.428 H17 6NB 91 6NB H18 H18 H 0 1 N N N -15.424 3.333 20.294 7.399 -1.945 -0.837 H18 6NB 92 6NB H19 H19 H 0 1 N N N -15.112 1.508 18.611 5.799 -3.807 -0.689 H19 6NB 93 6NB H20 H20 H 0 1 N N N -15.153 7.597 18.496 8.589 -0.551 -0.931 H20 6NB 94 6NB H21 H21 H 0 1 N N N -16.694 4.684 21.285 5.888 1.516 -3.543 H21 6NB 95 6NB H23 H23 H 0 1 N N N -14.012 15.821 21.048 15.920 2.721 1.769 H23 6NB 96 6NB H24 H24 H 0 1 N N N -18.694 16.984 24.267 17.362 -1.281 4.135 H24 6NB 97 6NB H25 H25 H 0 1 N N N -17.000 16.390 24.307 18.008 -2.457 2.965 H25 6NB 98 6NB H26 H26 H 0 1 N N N -17.331 18.151 24.187 19.093 -1.695 4.152 H26 6NB 99 6NB H27 H27 H 0 1 N N N -14.254 0.235 14.221 0.499 -4.957 -3.020 H27 6NB 100 6NB H28 H28 H 0 1 N N N -15.190 -0.953 15.191 1.961 -5.906 -2.660 H28 6NB 101 6NB H29 H29 H 0 1 N N N -12.034 -4.060 15.667 -0.706 -7.111 1.039 H29 6NB 102 6NB H30 H30 H 0 1 N N N -11.798 -3.492 13.979 0.753 -6.148 1.370 H30 6NB 103 6NB H31 H31 H 0 1 N N N -10.455 -4.568 14.840 -2.453 -3.562 3.672 H31 6NB 104 6NB H32 H32 H 0 1 N N N -10.824 -4.797 16.583 -1.695 -2.828 2.239 H32 6NB 105 6NB H33 H33 H 0 1 N N N -8.258 -7.393 15.432 -3.098 -1.627 3.211 H33 6NB 106 6NB H34 H34 H 0 1 N N N -8.326 -9.360 16.938 -4.698 0.239 3.309 H34 6NB 107 6NB H35 H35 H 0 1 N N N -9.731 -6.843 20.142 -7.384 -1.943 0.782 H35 6NB 108 6NB H36 H36 H 0 1 N N N -9.615 -4.857 18.653 -5.778 -3.803 0.691 H36 6NB 109 6NB H37 H37 H 0 1 N N N -9.518 -10.871 17.982 -8.586 -0.558 0.849 H37 6NB 110 6NB H38 H38 H 0 1 N N N -8.653 -8.218 21.301 -5.879 1.606 3.375 H38 6NB 111 6NB H39 H39 H 0 1 N N N -9.610 -14.701 21.531 -11.785 3.457 1.193 H39 6NB 112 6NB H40 H40 H 0 1 N N N -12.968 -17.438 20.068 -13.854 2.786 -3.254 H40 6NB 113 6NB H41 H41 H 0 1 N N N -11.334 -19.229 19.447 -15.926 2.622 -1.942 H41 6NB 114 6NB H42 H42 H 0 1 N N N -9.996 -19.929 20.927 -17.110 -1.054 -0.351 H42 6NB 115 6NB H43 H43 H 0 1 N N N -9.763 -21.690 20.659 -16.514 -0.215 -1.803 H43 6NB 116 6NB H44 H44 H 0 1 N N N -7.262 -21.265 20.880 -19.442 -0.775 -1.147 H44 6NB 117 6NB H45 H45 H 0 1 N N N -7.685 -19.613 21.446 -18.846 0.063 -2.599 H45 6NB 118 6NB H46 H46 H 0 1 N N N -7.412 -21.173 23.352 -17.569 -1.962 -3.245 H46 6NB 119 6NB H47 H47 H 0 1 N N N -9.105 -20.587 23.226 -18.165 -2.801 -1.792 H47 6NB 120 6NB H48 H48 H 0 1 N N N -8.682 -22.238 22.660 -19.303 -2.327 -3.076 H48 6NB 121 6NB H49 H49 H 0 1 N N N -16.801 9.038 23.440 9.873 4.245 -2.868 H49 6NB 122 # 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 6NB C27 C26 SING N N 1 6NB C27 O06 SING N N 2 6NB C26 O05 SING N N 3 6NB C25 O05 SING N N 4 6NB C25 C24 SING N N 5 6NB O06 C28 SING N N 6 6NB C29 O07 SING N N 7 6NB C29 C28 SING N N 8 6NB O04 C24 SING N N 9 6NB O04 C01 SING N N 10 6NB O07 C30 SING N N 11 6NB C31 C30 DOUB Y N 12 6NB C31 C32 SING Y N 13 6NB C02 C01 DOUB Y N 14 6NB C02 C03 SING Y N 15 6NB C01 C06 SING Y N 16 6NB C30 C35 SING Y N 17 6NB C32 C33 DOUB Y N 18 6NB C03 C04 DOUB Y N 19 6NB O08 C43 DOUB N N 20 6NB F03 C49 SING N N 21 6NB O S DOUB N N 22 6NB O09 S DOUB N N 23 6NB C06 C05 DOUB Y N 24 6NB C35 C34 DOUB Y N 25 6NB O01 C14 DOUB N N 26 6NB N C48 SING N N 27 6NB N S SING N N 28 6NB C49 C48 DOUB Y N 29 6NB C49 C44 SING Y N 30 6NB C33 C34 SING Y N 31 6NB C33 C36 SING N N 32 6NB C43 C44 SING N N 33 6NB C43 C41 SING N N 34 6NB F01 C20 SING N N 35 6NB C48 C47 SING Y N 36 6NB S C50 SING N N 37 6NB C04 C05 SING Y N 38 6NB C04 C07 SING N N 39 6NB C44 C45 DOUB Y N 40 6NB C37 C36 DOUB Y N 41 6NB C37 C38 SING Y N 42 6NB O03 S01 DOUB N N 43 6NB C47 C46 DOUB Y N 44 6NB C08 C07 DOUB Y N 45 6NB C08 C09 SING Y N 46 6NB C45 C46 SING Y N 47 6NB C45 F SING N N 48 6NB N03 C19 SING N N 49 6NB N03 S01 SING N N 50 6NB C14 C15 SING N N 51 6NB C14 C12 SING N N 52 6NB C20 C19 DOUB Y N 53 6NB C20 C15 SING Y N 54 6NB C36 C40 SING Y N 55 6NB O02 S01 DOUB N N 56 6NB C07 C11 SING Y N 57 6NB C41 C38 SING Y N 58 6NB C41 C42 DOUB Y N 59 6NB C19 C18 SING Y N 60 6NB C15 C16 DOUB Y N 61 6NB C38 C39 DOUB Y N 62 6NB S01 C21 SING N N 63 6NB C09 C12 SING Y N 64 6NB C09 C10 DOUB Y N 65 6NB C50 C51 SING N N 66 6NB C12 C13 DOUB Y N 67 6NB C18 C17 DOUB Y N 68 6NB C16 F02 SING N N 69 6NB C16 C17 SING Y N 70 6NB C40 N04 DOUB Y N 71 6NB C11 N01 DOUB Y N 72 6NB C42 N05 SING Y N 73 6NB C39 N04 SING Y N 74 6NB C39 N05 SING Y N 75 6NB C51 C SING N N 76 6NB C10 N01 SING Y N 77 6NB C10 N02 SING Y N 78 6NB C21 C22 SING N N 79 6NB C13 N02 SING Y N 80 6NB C22 C23 SING N N 81 6NB C13 H1 SING N N 82 6NB C17 H2 SING N N 83 6NB C21 H3 SING N N 84 6NB C21 H4 SING N N 85 6NB C22 H5 SING N N 86 6NB C22 H6 SING N N 87 6NB C24 H7 SING N N 88 6NB C24 H8 SING N N 89 6NB C26 H9 SING N N 90 6NB C26 H10 SING N N 91 6NB C28 H11 SING N N 92 6NB C28 H12 SING N N 93 6NB N03 H13 SING N N 94 6NB N05 H14 SING N N 95 6NB N H15 SING N N 96 6NB C02 H16 SING N N 97 6NB C03 H17 SING N N 98 6NB C05 H18 SING N N 99 6NB C06 H19 SING N N 100 6NB C08 H20 SING N N 101 6NB C11 H21 SING N N 102 6NB C18 H23 SING N N 103 6NB C23 H24 SING N N 104 6NB C23 H25 SING N N 105 6NB C23 H26 SING N N 106 6NB C25 H27 SING N N 107 6NB C25 H28 SING N N 108 6NB C27 H29 SING N N 109 6NB C27 H30 SING N N 110 6NB C29 H31 SING N N 111 6NB C29 H32 SING N N 112 6NB C31 H33 SING N N 113 6NB C32 H34 SING N N 114 6NB C34 H35 SING N N 115 6NB C35 H36 SING N N 116 6NB C37 H37 SING N N 117 6NB C40 H38 SING N N 118 6NB C42 H39 SING N N 119 6NB C46 H40 SING N N 120 6NB C47 H41 SING N N 121 6NB C50 H42 SING N N 122 6NB C50 H43 SING N N 123 6NB C51 H44 SING N N 124 6NB C51 H45 SING N N 125 6NB C H46 SING N N 126 6NB C H47 SING N N 127 6NB C H48 SING N N 128 6NB N02 H49 SING N N 129 # 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 6NB SMILES ACDLabs 12.01 "c76ncc(c1ccc(cc1)OCCOCCOCCOc2ccc(cc2)c3cnc4ncc(c4c3)C(c5c(ccc(NS(CCC)(=O)=O)c5F)F)=O)cc6c(cn7)C(c8c(ccc(c8F)NS(CCC)(=O)=O)F)=O" 6NB InChI InChI 1.03 ;InChI=1S/C52H48F4N6O10S2/c1-3-23-73(65,66)61-43-15-13-41(53)45(47(43)55)49(63)39-29-59-51-37(39)25-33(27-57-51)31-5-9-35(10-6-31)71-21-19-69-17-18-70-20-22-72-36-11-7-32(8-12-36)34-26-38-40(30-60-52(38)58-28-34)50(64)46-42(54)14-16-44(48(46)56)62-74(67,68)24-4-2/h5-16,25-30,61-62H,3-4,17-24H2,1-2H3,(H,57,59)(H,58,60) ; 6NB InChIKey InChI 1.03 VESCTIQVMMXAQY-UHFFFAOYSA-N 6NB SMILES_CANONICAL CACTVS 3.385 "CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4" 6NB SMILES CACTVS 3.385 "CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4" 6NB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OCCOCCOCCOc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F" 6NB SMILES "OpenEye OEToolkits" 2.0.4 "CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OCCOCCOCCOc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F" # 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 6NB "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)" 6NB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[3-[[5-[4-[2-[2-[2-[4-[3-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]carbonyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6NB "Create component" 2016-05-10 RCSB 6NB "Other modification" 2016-05-10 RCSB 6NB "Initial release" 2016-09-14 RCSB #