data_6NC # _chem_comp.id 6NC _chem_comp.name "2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C52 H46 F4 N8 O9 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 2022-10-25 _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 1067.093 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6NC _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 5JT2 _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 6NC C10 C1 C 0 1 Y N N -20.429 -17.298 -19.523 14.767 -3.298 1.869 C10 6NC 1 6NC C13 C2 C 0 1 Y N N -22.898 -16.539 -18.415 15.142 -0.693 0.969 C13 6NC 2 6NC C17 C3 C 0 1 Y N N -22.688 -13.238 -19.750 12.492 -0.501 -1.093 C17 6NC 3 6NC C20 C4 C 0 1 Y N N -23.107 -11.526 -21.148 11.557 -0.118 -3.160 C20 6NC 4 6NC C22 C5 C 0 1 Y N N -22.761 -13.720 -21.039 13.282 -1.048 -2.062 C22 6NC 5 6NC C24 C6 C 0 1 Y N N -23.198 -9.435 -19.323 9.334 1.268 -2.348 C24 6NC 6 6NC C28 C7 C 0 1 Y N N -23.641 -8.504 -16.986 7.229 2.464 -2.945 C28 6NC 7 6NC C01 C8 C 0 1 N N N -24.267 -21.133 -22.613 19.667 -3.830 -2.145 C01 6NC 8 6NC C02 C9 C 0 1 N N N -23.896 -21.568 -21.177 19.834 -3.283 -0.726 C02 6NC 9 6NC C03 C10 C 0 1 N N N -23.182 -20.407 -20.422 18.633 -2.402 -0.374 C03 6NC 10 6NC S04 S1 S 0 1 N N N -23.299 -20.468 -18.605 18.832 -1.753 1.308 S04 6NC 11 6NC N05 N1 N 0 1 N N N -23.549 -18.864 -18.161 17.480 -0.829 1.557 N05 6NC 12 6NC O06 O1 O 0 1 N N N -24.301 -21.317 -17.996 18.721 -2.800 2.263 O06 6NC 13 6NC O07 O2 O 0 1 N N N -22.063 -20.935 -17.986 19.906 -0.824 1.361 O07 6NC 14 6NC C08 C11 C 0 1 Y N N -22.566 -17.887 -18.583 16.210 -1.414 1.486 C08 6NC 15 6NC C09 C12 C 0 1 Y N N -21.353 -18.268 -19.138 16.019 -2.714 1.934 C09 6NC 16 6NC C11 C13 C 0 1 Y N N -20.756 -15.952 -19.346 13.695 -2.592 1.357 C11 6NC 17 6NC C12 C14 C 0 1 Y N N -21.991 -15.569 -18.794 13.875 -1.281 0.903 C12 6NC 18 6NC F14 F1 F 0 1 N N N -24.074 -16.189 -17.884 15.326 0.573 0.534 F14 6NC 19 6NC F15 F2 F 0 1 N N N -19.862 -15.050 -19.737 12.474 -3.167 1.295 F15 6NC 20 6NC C16 C15 C 0 1 N N N -22.415 -14.112 -18.552 12.734 -0.522 0.356 C16 6NC 21 6NC O18 O3 O 0 1 N N N -22.535 -13.744 -17.426 11.992 0.086 1.105 O18 6NC 22 6NC C19 C16 C 0 1 Y N N -22.914 -11.805 -19.807 11.352 0.120 -1.790 C19 6NC 23 6NC N21 N2 N 0 1 Y N N -23.017 -12.685 -21.862 12.733 -0.825 -3.281 N21 6NC 24 6NC C23 C17 C 0 1 Y N N -22.955 -10.718 -18.851 10.226 0.823 -1.372 C23 6NC 25 6NC C25 C18 C 0 1 Y N N -23.400 -9.220 -20.717 9.604 0.994 -3.690 C25 6NC 26 6NC N26 N3 N 0 1 Y N N -23.346 -10.241 -21.581 10.680 0.330 -4.050 N26 6NC 27 6NC C27 C19 C 0 1 Y N N -23.261 -8.258 -18.327 8.115 2.023 -1.965 C27 6NC 28 6NC C29 C20 C 0 1 Y N N -23.692 -7.464 -16.096 6.096 3.165 -2.583 C29 6NC 29 6NC C30 C21 C 0 1 Y N N -23.397 -6.199 -16.500 5.837 3.425 -1.249 C30 6NC 30 6NC C31 C22 C 0 1 Y N N -23.006 -5.965 -17.847 6.710 2.983 -0.271 C31 6NC 31 6NC C32 C23 C 0 1 Y N N -22.953 -7.005 -18.743 7.852 2.292 -0.623 C32 6NC 32 6NC C33 C24 C 0 1 N N N -23.460 -5.041 -15.484 4.599 4.191 -0.860 C33 6NC 33 6NC N34 N4 N 0 1 N N N -22.095 -4.510 -15.295 3.494 3.254 -0.640 N34 6NC 34 6NC C35 C25 C 0 1 N N N -21.668 -3.416 -16.154 2.280 3.716 -0.281 C35 6NC 35 6NC C36 C26 C 0 1 N N N -20.266 -2.856 -16.044 1.144 2.753 -0.054 C36 6NC 36 6NC O37 O4 O 0 1 N N N -20.292 -1.667 -16.814 -0.030 3.479 0.315 O37 6NC 37 6NC C38 C27 C 0 1 N N N -20.342 -0.489 -15.986 -1.173 2.655 0.554 C38 6NC 38 6NC C39 C28 C 0 1 N N N -18.864 -0.004 -15.872 -2.346 3.520 0.934 C39 6NC 39 6NC N40 N5 N 0 1 N N N -18.532 1.186 -15.099 -3.539 2.956 1.207 N40 6NC 40 6NC C41 C29 C 0 1 N N N -17.132 1.612 -15.061 -4.680 3.798 1.576 C41 6NC 41 6NC C42 C30 C 0 1 N N N -14.825 17.358 -23.440 -20.211 -2.862 1.590 C42 6NC 42 6NC C43 C31 C 0 1 N N N -14.918 16.841 -22.013 -20.175 -2.301 0.168 C43 6NC 43 6NC C44 C32 C 0 1 N N N -16.371 16.773 -21.519 -18.805 -1.673 -0.099 C44 6NC 44 6NC S45 S2 S 0 1 N N N -16.465 16.647 -19.695 -18.762 -1.008 -1.786 S45 6NC 45 6NC N46 N6 N 0 1 N N N -16.262 15.085 -19.113 -17.243 -0.367 -1.939 N46 6NC 46 6NC O47 O5 O 0 1 N N N -17.796 17.129 -19.279 -18.796 -2.062 -2.738 O47 6NC 47 6NC O48 O6 O 0 1 N N N -15.527 17.540 -19.010 -19.628 0.112 -1.902 O48 6NC 48 6NC C49 C33 C 0 1 Y N N -17.166 14.073 -19.554 -16.118 -1.189 -1.791 C49 6NC 49 6NC C50 C34 C 0 1 Y N N -18.261 14.354 -20.340 -16.156 -2.503 -2.237 C50 6NC 50 6NC C51 C35 C 0 1 Y N N -19.099 13.294 -20.740 -15.047 -3.319 -2.100 C51 6NC 51 6NC C52 C36 C 0 1 Y N N -18.806 11.990 -20.325 -13.893 -2.832 -1.516 C52 6NC 52 6NC C53 C37 C 0 1 Y N N -17.713 11.740 -19.537 -13.844 -1.509 -1.062 C53 6NC 53 6NC C54 C38 C 0 1 Y N N -16.872 12.791 -19.159 -14.965 -0.687 -1.202 C54 6NC 54 6NC F55 F3 F 0 1 N N N -15.786 12.577 -18.375 -14.926 0.593 -0.772 F55 6NC 55 6NC F56 F4 F 0 1 N N N -19.617 10.948 -20.706 -12.813 -3.633 -1.384 F56 6NC 56 6NC C57 C39 C 0 1 N N N -17.368 10.321 -19.077 -12.613 -0.985 -0.439 C57 6NC 57 6NC C58 C40 C 0 1 Y N N -16.799 9.349 -20.165 -12.371 -1.191 0.995 C58 6NC 58 6NC O59 O7 O 0 1 N N N -17.516 9.975 -17.955 -11.799 -0.381 -1.113 O59 6NC 59 6NC C60 C41 C 0 1 Y N N -16.597 7.953 -20.023 -11.254 -0.648 1.789 C60 6NC 60 6NC C61 C42 C 0 1 Y N N -16.099 7.531 -21.207 -11.448 -1.115 3.102 C61 6NC 61 6NC N62 N7 N 0 1 Y N N -15.998 8.600 -22.076 -12.594 -1.880 3.099 N62 6NC 62 6NC C63 C43 C 0 1 Y N N -16.407 9.677 -21.470 -13.138 -1.919 1.858 C63 6NC 63 6NC C64 C44 C 0 1 Y N N -16.829 7.032 -18.953 -10.159 0.159 1.499 C64 6NC 64 6NC C65 C45 C 0 1 Y N N -16.506 5.693 -19.211 -9.285 0.475 2.539 C65 6NC 65 6NC C66 C46 C 0 1 Y N N -15.995 5.331 -20.437 -9.542 -0.025 3.817 C66 6NC 66 6NC N67 N8 N 0 1 Y N N -15.795 6.219 -21.390 -10.588 -0.785 4.057 N67 6NC 67 6NC C68 C47 C 0 1 Y N N -16.687 4.620 -18.165 -8.099 1.332 2.291 C68 6NC 68 6NC C69 C48 C 0 1 Y N N -16.383 4.929 -16.832 -7.231 1.643 3.336 C69 6NC 69 6NC C70 C49 C 0 1 Y N N -16.533 3.974 -15.853 -6.129 2.440 3.099 C70 6NC 70 6NC C71 C50 C 0 1 Y N N -16.982 2.681 -16.198 -5.885 2.928 1.828 C71 6NC 71 6NC C72 C51 C 0 1 Y N N -17.295 2.383 -17.533 -6.743 2.622 0.788 C72 6NC 72 6NC C73 C52 C 0 1 Y N N -17.139 3.344 -18.524 -7.846 1.822 1.012 C73 6NC 73 6NC O74 O8 O 0 1 N N N -22.431 -2.981 -16.955 2.102 4.908 -0.140 O74 6NC 74 6NC O75 O9 O 0 1 N N N -17.992 -0.590 -16.406 -2.217 4.725 0.994 O75 6NC 75 6NC H101 H1 H 0 0 N N N -19.478 -17.582 -19.950 14.627 -4.312 2.215 H101 6NC 76 6NC H221 H2 H 0 0 N N N -22.635 -14.750 -21.338 14.207 -1.578 -1.885 H221 6NC 77 6NC H281 H3 H 0 0 N N N -23.889 -9.505 -16.666 7.430 2.263 -3.987 H281 6NC 78 6NC H012 H4 H 0 0 N N N -24.769 -21.964 -23.130 18.753 -4.423 -2.200 H012 6NC 79 6NC H011 H5 H 0 0 N N N -24.942 -20.266 -22.570 19.605 -3.001 -2.849 H011 6NC 80 6NC H013 H6 H 0 0 N N N -23.353 -20.859 -23.161 20.522 -4.458 -2.395 H013 6NC 81 6NC H021 H7 H 0 0 N N N -24.812 -21.843 -20.634 19.895 -4.112 -0.021 H021 6NC 82 6NC H022 H8 H 0 0 N N N -23.223 -22.437 -21.225 20.747 -2.691 -0.670 H022 6NC 83 6NC H032 H9 H 0 0 N N N -22.117 -20.430 -20.694 18.572 -1.573 -1.079 H032 6NC 84 6NC H031 H10 H 0 0 N N N -23.627 -19.459 -20.759 17.720 -2.994 -0.430 H031 6NC 85 6NC H051 H11 H 0 0 N N N -24.431 -18.583 -18.540 17.569 0.117 1.751 H051 6NC 86 6NC H091 H12 H 0 0 N N N -21.125 -19.315 -19.272 16.852 -3.273 2.335 H091 6NC 87 6NC H1 H13 H 0 1 N N N -23.125 -12.756 -22.854 13.114 -1.123 -4.121 H1 6NC 88 6NC H231 H14 H 0 0 N N N -22.801 -10.901 -17.798 10.048 1.018 -0.325 H231 6NC 89 6NC H251 H15 H 0 0 N N N -23.599 -8.223 -21.080 8.916 1.337 -4.449 H251 6NC 90 6NC H291 H16 H 0 0 N N N -23.968 -7.649 -15.068 5.411 3.512 -3.342 H291 6NC 91 6NC H311 H17 H 0 0 N N N -22.750 -4.966 -18.167 6.504 3.189 0.768 H311 6NC 92 6NC H321 H18 H 0 0 N N N -22.669 -6.826 -19.769 8.535 1.952 0.141 H321 6NC 93 6NC H332 H19 H 0 0 N N N -24.118 -4.247 -15.867 4.790 4.749 0.057 H332 6NC 94 6NC H331 H20 H 0 0 N N N -23.851 -5.410 -14.524 4.334 4.883 -1.659 H331 6NC 95 6NC H341 H21 H 0 0 N N N -21.485 -4.890 -14.600 3.637 2.301 -0.752 H341 6NC 96 6NC H361 H22 H 0 0 N N N -19.532 -3.566 -16.452 0.953 2.194 -0.971 H361 6NC 97 6NC H362 H23 H 0 0 N N N -20.018 -2.634 -14.996 1.409 2.060 0.744 H362 6NC 98 6NC H382 H24 H 0 0 N N N -20.967 0.285 -16.455 -1.412 2.094 -0.350 H382 6NC 99 6NC H381 H25 H 0 0 N N N -20.745 -0.733 -14.992 -0.956 1.960 1.365 H381 6NC 100 6NC H401 H26 H 0 0 N N N -19.239 1.696 -14.609 -3.643 1.993 1.158 H401 6NC 101 6NC H411 H27 H 0 0 N N N -16.466 0.757 -15.248 -4.441 4.358 2.480 H411 6NC 102 6NC H412 H28 H 0 0 N N N -16.893 2.056 -14.083 -4.897 4.492 0.765 H412 6NC 103 6NC H421 H29 H 0 0 N N N -13.770 17.390 -23.751 -19.437 -3.621 1.702 H421 6NC 104 6NC H423 H30 H 0 0 N N N -15.385 16.688 -24.110 -20.036 -2.056 2.303 H423 6NC 105 6NC H422 H31 H 0 0 N N N -15.253 18.370 -23.492 -21.187 -3.309 1.780 H422 6NC 106 6NC H431 H32 H 0 0 N N N -14.481 15.832 -21.972 -20.351 -3.106 -0.545 H431 6NC 107 6NC H432 H33 H 0 0 N N N -14.350 17.514 -21.354 -20.950 -1.542 0.056 H432 6NC 108 6NC H442 H34 H 0 0 N N N -16.899 17.683 -21.841 -18.630 -0.868 0.614 H442 6NC 109 6NC H441 H35 H 0 0 N N N -16.857 15.891 -21.962 -18.030 -2.432 0.013 H441 6NC 110 6NC H461 H36 H 0 0 N N N -15.341 14.791 -19.370 -17.132 0.577 -2.131 H461 6NC 111 6NC H501 H37 H 0 0 N N N -18.474 15.368 -20.644 -17.055 -2.890 -2.694 H501 6NC 112 6NC H511 H38 H 0 0 N N N -19.961 13.486 -21.362 -15.084 -4.340 -2.449 H511 6NC 113 6NC H2 H39 H 0 1 N N N -15.665 8.554 -23.018 -12.963 -2.324 3.878 H2 6NC 114 6NC H631 H40 H 0 0 N N N -16.439 10.666 -21.904 -14.038 -2.452 1.591 H631 6NC 115 6NC H641 H41 H 0 0 N N N -17.230 7.350 -18.002 -9.990 0.528 0.498 H641 6NC 116 6NC H661 H42 H 0 0 N N N -15.752 4.295 -20.622 -8.868 0.218 4.626 H661 6NC 117 6NC H691 H43 H 0 0 N N N -16.031 5.917 -16.573 -7.420 1.263 4.328 H691 6NC 118 6NC H701 H44 H 0 0 N N N -16.308 4.213 -14.824 -5.455 2.682 3.908 H701 6NC 119 6NC H721 H45 H 0 0 N N N -17.660 1.400 -17.792 -6.548 3.006 -0.203 H721 6NC 120 6NC H731 H46 H 0 0 N N N -17.363 3.111 -19.555 -8.513 1.580 0.198 H731 6NC 121 # 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 6NC C42 C43 SING N N 1 6NC C01 C02 SING N N 2 6NC N62 C63 SING Y N 3 6NC N62 C61 SING Y N 4 6NC C43 C44 SING N N 5 6NC N21 C20 SING Y N 6 6NC N21 C22 SING Y N 7 6NC N26 C20 DOUB Y N 8 6NC N26 C25 SING Y N 9 6NC C44 S45 SING N N 10 6NC C63 C58 DOUB Y N 11 6NC N67 C61 DOUB Y N 12 6NC N67 C66 SING Y N 13 6NC C61 C60 SING Y N 14 6NC C02 C03 SING N N 15 6NC C20 C19 SING Y N 16 6NC C22 C17 DOUB Y N 17 6NC C51 C50 DOUB Y N 18 6NC C51 C52 SING Y N 19 6NC C25 C24 DOUB Y N 20 6NC F56 C52 SING N N 21 6NC C66 C65 DOUB Y N 22 6NC C03 S04 SING N N 23 6NC C50 C49 SING Y N 24 6NC C52 C53 DOUB Y N 25 6NC C58 C60 SING Y N 26 6NC C58 C57 SING N N 27 6NC C60 C64 DOUB Y N 28 6NC C19 C17 SING Y N 29 6NC C19 C23 DOUB Y N 30 6NC C17 C16 SING N N 31 6NC F15 C11 SING N N 32 6NC S45 O47 DOUB N N 33 6NC S45 N46 SING N N 34 6NC S45 O48 DOUB N N 35 6NC C49 C54 DOUB Y N 36 6NC C49 N46 SING N N 37 6NC C53 C54 SING Y N 38 6NC C53 C57 SING N N 39 6NC C10 C11 DOUB Y N 40 6NC C10 C09 SING Y N 41 6NC C11 C12 SING Y N 42 6NC C24 C23 SING Y N 43 6NC C24 C27 SING N N 44 6NC C65 C64 SING Y N 45 6NC C65 C68 SING N N 46 6NC C54 F55 SING N N 47 6NC C09 C08 DOUB Y N 48 6NC C57 O59 DOUB N N 49 6NC C12 C16 SING N N 50 6NC C12 C13 DOUB Y N 51 6NC C32 C27 DOUB Y N 52 6NC C32 C31 SING Y N 53 6NC S04 N05 SING N N 54 6NC S04 O06 DOUB N N 55 6NC S04 O07 DOUB N N 56 6NC C08 C13 SING Y N 57 6NC C08 N05 SING N N 58 6NC C16 O18 DOUB N N 59 6NC C73 C68 DOUB Y N 60 6NC C73 C72 SING Y N 61 6NC C13 F14 SING N N 62 6NC C27 C28 SING Y N 63 6NC C68 C69 SING Y N 64 6NC C31 C30 DOUB Y N 65 6NC C72 C71 DOUB Y N 66 6NC C28 C29 DOUB Y N 67 6NC O74 C35 DOUB N N 68 6NC C69 C70 DOUB Y N 69 6NC O37 C36 SING N N 70 6NC O37 C38 SING N N 71 6NC C30 C29 SING Y N 72 6NC C30 C33 SING N N 73 6NC O75 C39 DOUB N N 74 6NC C71 C70 SING Y N 75 6NC C71 C41 SING N N 76 6NC C35 C36 SING N N 77 6NC C35 N34 SING N N 78 6NC C38 C39 SING N N 79 6NC C39 N40 SING N N 80 6NC C33 N34 SING N N 81 6NC N40 C41 SING N N 82 6NC C10 H101 SING N N 83 6NC C22 H221 SING N N 84 6NC C28 H281 SING N N 85 6NC C01 H012 SING N N 86 6NC C01 H011 SING N N 87 6NC C01 H013 SING N N 88 6NC C02 H021 SING N N 89 6NC C02 H022 SING N N 90 6NC C03 H032 SING N N 91 6NC C03 H031 SING N N 92 6NC N05 H051 SING N N 93 6NC C09 H091 SING N N 94 6NC N21 H1 SING N N 95 6NC C23 H231 SING N N 96 6NC C25 H251 SING N N 97 6NC C29 H291 SING N N 98 6NC C31 H311 SING N N 99 6NC C32 H321 SING N N 100 6NC C33 H332 SING N N 101 6NC C33 H331 SING N N 102 6NC N34 H341 SING N N 103 6NC C36 H361 SING N N 104 6NC C36 H362 SING N N 105 6NC C38 H382 SING N N 106 6NC C38 H381 SING N N 107 6NC N40 H401 SING N N 108 6NC C41 H411 SING N N 109 6NC C41 H412 SING N N 110 6NC C42 H421 SING N N 111 6NC C42 H423 SING N N 112 6NC C42 H422 SING N N 113 6NC C43 H431 SING N N 114 6NC C43 H432 SING N N 115 6NC C44 H442 SING N N 116 6NC C44 H441 SING N N 117 6NC N46 H461 SING N N 118 6NC C50 H501 SING N N 119 6NC C51 H511 SING N N 120 6NC N62 H2 SING N N 121 6NC C63 H631 SING N N 122 6NC C64 H641 SING N N 123 6NC C66 H661 SING N N 124 6NC C69 H691 SING N N 125 6NC C70 H701 SING N N 126 6NC C72 H721 SING N N 127 6NC C73 H731 SING N N 128 # 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 6NC SMILES ACDLabs 12.01 "CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc12)c1ccc(cc1)CNC(=O)COCC(=O)NCc1ccc(cc1)c1cc2c(nc1)[NH]cc2C(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F" 6NC InChI InChI 1.06 "InChI=1S/C52H46F4N8O9S2/c1-3-17-74(69,70)63-41-15-13-39(53)45(47(41)55)49(67)37-25-61-51-35(37)19-33(23-59-51)31-9-5-29(6-10-31)21-57-43(65)27-73-28-44(66)58-22-30-7-11-32(12-8-30)34-20-36-38(26-62-52(36)60-24-34)50(68)46-40(54)14-16-42(48(46)56)64-75(71,72)18-4-2/h5-16,19-20,23-26,63-64H,3-4,17-18,21-22,27-28H2,1-2H3,(H,57,65)(H,58,66)(H,59,61)(H,60,62)" 6NC InChIKey InChI 1.06 XUDXUMMIEQQIQT-UHFFFAOYSA-N 6NC SMILES_CANONICAL CACTVS 3.385 "CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(CNC(=O)COCC(=O)NCc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4" 6NC SMILES CACTVS 3.385 "CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(CNC(=O)COCC(=O)NCc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4" 6NC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)CNC(=O)COCC(=O)NCc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F" 6NC SMILES "OpenEye OEToolkits" 2.0.7 "CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)CNC(=O)COCC(=O)NCc5ccc(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 6NC "SYSTEMATIC NAME" ACDLabs 12.01 "2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)" 6NC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[4-[3-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]carbonyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-[2-[[4-[3-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]carbonyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methylamino]-2-oxidanylidene-ethoxy]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6NC "Create component" 2016-05-10 RCSB 6NC "Initial release" 2016-09-14 RCSB #