data_436 # _chem_comp.id 436 _chem_comp.name "(2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H56 F2 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-22 _chem_comp.pdbx_modified_date 2014-05-09 _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 806.941 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 436 _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 4KMN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 436 C0 C0 C 0 1 N N N -8.242 54.771 8.605 -8.877 0.253 -4.644 C0 436 1 436 N1 N1 N 0 1 N N N -7.418 53.643 8.199 -8.295 1.082 -3.580 N1 436 2 436 CA1 CA1 C 0 1 N N S -6.353 53.264 9.109 -7.040 0.500 -3.086 CA1 436 3 436 C1 C1 C 0 1 N N N -5.345 54.358 9.249 -6.793 0.962 -1.673 C1 436 4 436 N2 N2 N 0 1 N N N -4.524 54.338 10.313 -5.693 0.552 -1.013 N2 436 5 436 CA2 CA2 C 0 1 N N S -3.420 55.277 10.502 -5.453 1.001 0.361 CA2 436 6 436 C2 C2 C 0 1 N N N -2.286 54.622 11.240 -3.976 0.950 0.656 C2 436 7 436 N3 N3 N 0 1 N N N -1.067 55.118 11.123 -3.501 1.461 1.809 N3 436 8 436 O1 O1 O 0 1 N N N -5.270 55.259 8.423 -7.586 1.703 -1.131 O1 436 9 436 O2 O2 O 0 1 N N N -2.506 53.586 11.859 -3.215 0.450 -0.145 O2 436 10 436 CD3 CD3 C 0 1 N N N -0.658 56.245 10.275 -4.305 2.133 2.846 CD3 436 11 436 CG3 CG3 C 0 1 N N S 0.850 56.317 10.407 -3.300 3.041 3.599 CG3 436 12 436 CB3 CB3 C 0 1 N N N 1.276 54.955 10.916 -2.025 2.157 3.606 CB3 436 13 436 CA3 CA3 C 0 1 N N R 0.082 54.437 11.707 -2.097 1.433 2.245 CA3 436 14 436 CB4 CB4 C 0 1 N N N 0.130 54.812 13.222 -1.628 -0.015 2.397 CB4 436 15 436 CG4 CG4 C 0 1 Y N N 1.215 53.975 13.863 -1.594 -0.678 1.044 CG4 436 16 436 CD2 CD2 C 0 1 Y N N 1.280 52.513 14.066 -2.582 -1.611 0.507 CD2 436 17 436 CE2 CE2 C 0 1 Y N N 2.564 52.228 14.724 -2.136 -1.963 -0.781 CE2 436 18 436 NE1 NE1 N 0 1 Y N N 3.260 53.381 14.892 -0.957 -1.288 -1.009 NE1 436 19 436 CD1 CD1 C 0 1 Y N N 2.494 54.399 14.415 -0.642 -0.516 0.088 CD1 436 20 436 CZ2 CZ2 C 0 1 Y N N 2.858 50.913 15.032 -2.887 -2.852 -1.543 CZ2 436 21 436 CH2 CH2 C 0 1 Y N N 1.935 49.913 14.740 -4.056 -3.377 -1.030 CH2 436 22 436 CZ3 CZ3 C 0 1 Y N N 0.709 50.174 14.122 -4.492 -3.027 0.243 CZ3 436 23 436 CE3 CE3 C 0 1 Y N N 0.370 51.498 13.782 -3.770 -2.155 1.007 CE3 436 24 436 F F F 0 1 N N N 2.273 48.647 15.035 -4.783 -4.240 -1.772 F 436 25 436 CB1 CB1 C 0 1 N N N -5.686 52.007 8.568 -5.883 0.952 -3.980 CB1 436 26 436 CB2 CB2 C 0 1 N N N -3.870 56.521 11.290 -6.199 0.086 1.334 CB2 436 27 436 CG2 CG2 C 0 1 N N N -4.433 56.103 12.642 -7.706 0.216 1.103 CG2 436 28 436 OG3 OG3 O 0 1 N N N 1.172 57.290 11.415 -3.747 3.306 4.931 OG3 436 29 436 C5 C5 C 0 1 N N N 4.894 51.159 18.311 9.208 3.242 -1.702 C5 436 30 436 N6 N6 N 0 1 N N N 5.404 50.925 19.655 8.858 1.815 -1.674 N6 436 31 436 CA6 CA6 C 0 1 N N S 4.509 51.127 20.789 7.406 1.627 -1.786 CA6 436 32 436 C6 C6 C 0 1 N N N 4.028 52.557 20.813 7.021 0.310 -1.162 C6 436 33 436 N7 N7 N 0 1 N N N 2.724 52.761 21.017 5.730 -0.077 -1.148 N7 436 34 436 CA7 CA7 C 0 1 N N R 2.089 54.050 20.764 5.356 -1.357 -0.542 CA7 436 35 436 C7 C7 C 0 1 N N N 2.213 54.497 19.321 3.917 -1.301 -0.097 C7 436 36 436 N8 N8 N 0 1 N N N 2.293 55.813 19.097 3.448 -2.205 0.785 N8 436 37 436 O6 O6 O 0 1 N N N 4.813 53.477 20.632 7.872 -0.401 -0.672 O6 436 38 436 O7 O7 O 0 1 N N N 2.206 53.639 18.435 3.180 -0.442 -0.534 O7 436 39 436 CD8 CD8 C 0 1 N N N 2.396 56.889 20.087 4.234 -3.286 1.407 CD8 436 40 436 CG8 CG8 C 0 1 N N S 2.874 58.112 19.322 3.189 -4.359 1.802 CG8 436 41 436 CB8 CB8 C 0 1 N N N 2.238 57.904 17.955 1.993 -3.479 2.252 CB8 436 42 436 CA8 CA8 C 0 1 N N R 2.222 56.390 17.740 2.070 -2.272 1.293 CA8 436 43 436 CB9 CB9 C 0 1 N N N 3.517 56.020 17.084 1.722 -0.986 2.046 CB9 436 44 436 CG9 CG9 C 0 1 Y N N 3.417 56.520 15.661 1.579 0.148 1.064 CG9 436 45 436 CD7 CD7 C 0 1 Y N N 3.766 57.861 15.133 2.529 1.237 0.848 CD7 436 46 436 CE7 CE7 C 0 1 Y N N 3.521 57.840 13.679 1.975 2.052 -0.159 CE7 436 47 436 NE6 NE6 N 0 1 Y N N 3.063 56.599 13.338 0.771 1.493 -0.527 NE6 436 48 436 CD6 CD6 C 0 1 Y N N 2.961 55.819 14.448 0.544 0.349 0.207 CD6 436 49 436 CZ7 CZ7 C 0 1 Y N N 3.787 59.012 12.976 2.669 3.181 -0.579 CZ7 436 50 436 CH7 CH7 C 0 1 Y N N 4.292 60.147 13.622 3.887 3.490 -0.007 CH7 436 51 436 CZ8 CZ8 C 0 1 Y N N 4.508 60.134 14.991 4.429 2.682 0.986 CZ8 436 52 436 CE8 CE8 C 0 1 Y N N 4.266 58.991 15.746 3.764 1.568 1.413 CE8 436 53 436 F5 F5 F 0 1 N N N 4.552 61.288 12.951 4.559 4.588 -0.417 F5 436 54 436 CB6 CB6 C 0 1 N N N 5.207 50.748 22.093 7.004 1.628 -3.262 CB6 436 55 436 CB7 CB7 C 0 1 N N N 0.616 53.930 21.144 5.529 -2.478 -1.569 CB7 436 56 436 CG7 CG7 C 0 1 N N N 0.526 53.657 22.639 7.010 -2.621 -1.923 CG7 436 57 436 OG8 OG8 O 0 1 N N N 4.301 58.127 19.143 3.667 -5.166 2.881 OG8 436 58 436 H1 H1 H 0 1 N N N -9.008 54.960 7.839 -8.174 0.183 -5.475 H1 436 59 436 H2 H2 H 0 1 N N N -8.730 54.542 9.564 -9.082 -0.744 -4.257 H2 436 60 436 H3 H3 H 0 1 N N N -7.610 55.664 8.720 -9.805 0.707 -4.992 H3 436 61 436 H4 H4 H 0 1 N N N -8.019 52.852 8.087 -8.155 2.030 -3.895 H4 436 62 436 H6 H6 H 0 1 N N N -6.777 53.039 10.099 -7.111 -0.587 -3.106 H6 436 63 436 H7 H7 H 0 1 N N N -4.677 53.642 11.014 -5.059 -0.041 -1.447 H7 436 64 436 H8 H8 H 0 1 N N N -3.055 55.608 9.519 -5.812 2.024 0.477 H8 436 65 436 H9 H9 H 0 1 N N N -1.121 57.179 10.626 -5.089 2.735 2.388 H9 436 66 436 H10 H10 H 0 1 N N N -0.945 56.064 9.229 -4.736 1.400 3.527 H10 436 67 436 H11 H11 H 0 1 N N N 1.322 56.545 9.440 -3.129 3.970 3.055 H11 436 68 436 H12 H12 H 0 1 N N N 1.504 54.283 10.076 -1.129 2.773 3.671 H12 436 69 436 H13 H13 H 0 1 N N N 2.160 55.044 11.565 -2.059 1.437 4.424 H13 436 70 436 H14 H14 H 0 1 N N N -0.004 53.346 11.597 -1.473 1.952 1.517 H14 436 71 436 H15 H15 H 0 1 N N N 0.363 55.881 13.337 -0.629 -0.030 2.834 H15 436 72 436 H16 H16 H 0 1 N N N -0.840 54.595 13.694 -2.317 -0.554 3.048 H16 436 73 436 H17 H17 H 0 1 N N N 4.172 53.467 15.294 -0.430 -1.345 -1.821 H17 436 74 436 H18 H18 H 0 1 N N N 3.800 50.663 15.497 -2.556 -3.130 -2.533 H18 436 75 436 H19 H19 H 0 1 N N N 0.026 49.366 13.907 -5.409 -3.446 0.629 H19 436 76 436 H20 H20 H 0 1 N N N -0.576 51.721 13.311 -4.114 -1.887 1.995 H20 436 77 436 H21 H21 H 0 1 N N N -4.874 51.702 9.244 -4.951 0.520 -3.614 H21 436 78 436 H22 H22 H 0 1 N N N -6.429 51.199 8.499 -6.061 0.618 -5.002 H22 436 79 436 H23 H23 H 0 1 N N N -5.273 52.212 7.569 -5.812 2.039 -3.960 H23 436 80 436 H24 H24 H 0 1 N N N -3.008 57.187 11.444 -5.894 -0.947 1.168 H24 436 81 436 H25 H25 H 0 1 N N N -4.646 57.052 10.720 -5.963 0.375 2.358 H25 436 82 436 H26 H26 H 0 1 N N N -4.752 56.996 13.199 -7.995 1.265 1.168 H26 436 83 436 H27 H27 H 0 1 N N N -5.296 55.438 12.490 -7.956 -0.169 0.114 H27 436 84 436 H28 H28 H 0 1 N N N -3.657 55.572 13.214 -8.241 -0.356 1.861 H28 436 85 436 H29 H29 H 0 1 N N N 2.115 57.348 11.510 -4.593 3.772 4.976 H29 436 86 436 H30 H30 H 0 1 N N N 5.690 50.963 17.577 8.870 3.680 -2.641 H30 436 87 436 H31 H31 H 0 1 N N N 4.045 50.487 18.119 8.724 3.751 -0.868 H31 436 88 436 H32 H32 H 0 1 N N N 4.562 52.204 18.222 10.289 3.353 -1.617 H32 436 89 436 H33 H33 H 0 1 N N N 5.715 49.975 19.691 9.346 1.309 -2.398 H33 436 90 436 H35 H35 H 0 1 N N N 3.633 50.472 20.671 6.893 2.438 -1.269 H35 436 91 436 H36 H36 H 0 1 N N N 2.164 52.005 21.355 5.049 0.491 -1.540 H36 436 92 436 H37 H37 H 0 1 N N N 2.551 54.814 21.407 5.995 -1.552 0.319 H37 436 93 436 H38 H38 H 0 1 N N N 1.415 57.083 20.545 4.947 -3.696 0.692 H38 436 94 436 H39 H39 H 0 1 N N N 3.120 56.620 20.871 4.754 -2.917 2.291 H39 436 95 436 H40 H40 H 0 1 N N N 2.505 59.037 19.790 2.920 -4.976 0.945 H40 436 96 436 H41 H41 H 0 1 N N N 2.835 58.397 17.174 1.052 -4.014 2.128 H41 436 97 436 H42 H42 H 0 1 N N N 1.214 58.305 17.942 2.119 -3.157 3.286 H42 436 98 436 H43 H43 H 0 1 N N N 1.342 56.056 17.171 1.380 -2.415 0.461 H43 436 99 436 H44 H44 H 0 1 N N N 3.655 54.929 17.098 0.783 -1.123 2.583 H44 436 100 436 H45 H45 H 0 1 N N N 4.360 56.503 17.601 2.516 -0.754 2.756 H45 436 101 436 H46 H46 H 0 1 N N N 2.836 56.307 12.409 0.174 1.850 -1.204 H46 436 102 436 H47 H47 H 0 1 N N N 3.600 59.046 11.913 2.256 3.815 -1.350 H47 436 103 436 H48 H48 H 0 1 N N N 4.870 61.026 15.480 5.383 2.937 1.423 H48 436 104 436 H49 H49 H 0 1 N N N 4.469 58.988 16.807 4.191 0.946 2.185 H49 436 105 436 H50 H50 H 0 1 N N N 4.519 50.906 22.937 7.517 0.817 -3.779 H50 436 106 436 H51 H51 H 0 1 N N N 5.504 49.690 22.055 5.926 1.488 -3.345 H51 436 107 436 H52 H52 H 0 1 N N N 6.101 51.375 22.226 7.283 2.581 -3.713 H52 436 108 436 H53 H53 H 0 1 N N N 0.093 54.868 20.906 5.163 -3.415 -1.149 H53 436 109 436 H54 H54 H 0 1 N N N 0.155 53.101 20.587 4.961 -2.238 -2.468 H54 436 110 436 H55 H55 H 0 1 N N N -0.530 53.567 22.933 7.375 -1.684 -2.343 H55 436 111 436 H56 H56 H 0 1 N N N 1.053 52.720 22.873 7.577 -2.862 -1.024 H56 436 112 436 H57 H57 H 0 1 N N N 0.991 54.487 23.192 7.133 -3.420 -2.655 H57 436 113 436 H58 H58 H 0 1 N N N 4.725 58.256 19.983 4.472 -5.661 2.676 H58 436 114 # 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 436 N1 C0 SING N N 1 436 N1 CA1 SING N N 2 436 O1 C1 DOUB N N 3 436 CB1 CA1 SING N N 4 436 CA1 C1 SING N N 5 436 C1 N2 SING N N 6 436 CD3 CG3 SING N N 7 436 CD3 N3 SING N N 8 436 N2 CA2 SING N N 9 436 CG3 CB3 SING N N 10 436 CG3 OG3 SING N N 11 436 CA2 C2 SING N N 12 436 CA2 CB2 SING N N 13 436 CB3 CA3 SING N N 14 436 N3 C2 SING N N 15 436 N3 CA3 SING N N 16 436 C2 O2 DOUB N N 17 436 CB2 CG2 SING N N 18 436 CA3 CB4 SING N N 19 436 F5 CH7 SING N N 20 436 CZ7 CH7 DOUB Y N 21 436 CZ7 CE7 SING Y N 22 436 CB4 CG4 SING N N 23 436 NE6 CE7 SING Y N 24 436 NE6 CD6 SING Y N 25 436 CH7 CZ8 SING Y N 26 436 CE7 CD7 DOUB Y N 27 436 CE3 CD2 DOUB Y N 28 436 CE3 CZ3 SING Y N 29 436 CG4 CD2 SING Y N 30 436 CG4 CD1 DOUB Y N 31 436 CD2 CE2 SING Y N 32 436 CZ3 CH2 DOUB Y N 33 436 CD1 CD6 SING N N 34 436 CD1 NE1 SING Y N 35 436 CD6 CG9 DOUB Y N 36 436 CE2 NE1 SING Y N 37 436 CE2 CZ2 DOUB Y N 38 436 CH2 CZ2 SING Y N 39 436 CH2 F SING N N 40 436 CZ8 CE8 DOUB Y N 41 436 CD7 CG9 SING Y N 42 436 CD7 CE8 SING Y N 43 436 CG9 CB9 SING N N 44 436 CB9 CA8 SING N N 45 436 CA8 CB8 SING N N 46 436 CA8 N8 SING N N 47 436 CB8 CG8 SING N N 48 436 C5 N6 SING N N 49 436 O7 C7 DOUB N N 50 436 N8 C7 SING N N 51 436 N8 CD8 SING N N 52 436 OG8 CG8 SING N N 53 436 C7 CA7 SING N N 54 436 CG8 CD8 SING N N 55 436 N6 CA6 SING N N 56 436 O6 C6 DOUB N N 57 436 CA7 N7 SING N N 58 436 CA7 CB7 SING N N 59 436 CA6 C6 SING N N 60 436 CA6 CB6 SING N N 61 436 C6 N7 SING N N 62 436 CB7 CG7 SING N N 63 436 C0 H1 SING N N 64 436 C0 H2 SING N N 65 436 C0 H3 SING N N 66 436 N1 H4 SING N N 67 436 CA1 H6 SING N N 68 436 N2 H7 SING N N 69 436 CA2 H8 SING N N 70 436 CD3 H9 SING N N 71 436 CD3 H10 SING N N 72 436 CG3 H11 SING N N 73 436 CB3 H12 SING N N 74 436 CB3 H13 SING N N 75 436 CA3 H14 SING N N 76 436 CB4 H15 SING N N 77 436 CB4 H16 SING N N 78 436 NE1 H17 SING N N 79 436 CZ2 H18 SING N N 80 436 CZ3 H19 SING N N 81 436 CE3 H20 SING N N 82 436 CB1 H21 SING N N 83 436 CB1 H22 SING N N 84 436 CB1 H23 SING N N 85 436 CB2 H24 SING N N 86 436 CB2 H25 SING N N 87 436 CG2 H26 SING N N 88 436 CG2 H27 SING N N 89 436 CG2 H28 SING N N 90 436 OG3 H29 SING N N 91 436 C5 H30 SING N N 92 436 C5 H31 SING N N 93 436 C5 H32 SING N N 94 436 N6 H33 SING N N 95 436 CA6 H35 SING N N 96 436 N7 H36 SING N N 97 436 CA7 H37 SING N N 98 436 CD8 H38 SING N N 99 436 CD8 H39 SING N N 100 436 CG8 H40 SING N N 101 436 CB8 H41 SING N N 102 436 CB8 H42 SING N N 103 436 CA8 H43 SING N N 104 436 CB9 H44 SING N N 105 436 CB9 H45 SING N N 106 436 NE6 H46 SING N N 107 436 CZ7 H47 SING N N 108 436 CZ8 H48 SING N N 109 436 CE8 H49 SING N N 110 436 CB6 H50 SING N N 111 436 CB6 H51 SING N N 112 436 CB6 H52 SING N N 113 436 CB7 H53 SING N N 114 436 CB7 H54 SING N N 115 436 CG7 H55 SING N N 116 436 CG7 H56 SING N N 117 436 CG7 H57 SING N N 118 436 OG8 H58 SING N N 119 # 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 436 SMILES ACDLabs 12.01 "O=C(N6C(Cc5c1ccc(F)cc1nc5c3c(c2ccc(F)cc2n3)CC4N(C(=O)C(NC(=O)C(NC)C)CC)CC(O)C4)CC(O)C6)C(NC(=O)C(NC)C)CC" 436 InChI InChI 1.03 ;InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34+/m0/s1 ; 436 InChIKey InChI 1.03 PKWRMUKBEYJEIX-MNBKFCNDSA-N 436 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(=O)[C@@H](CC)NC(=O)[C@H](C)NC" 436 SMILES CACTVS 3.370 "CC[CH](NC(=O)[CH](C)NC)C(=O)N1C[CH](O)C[CH]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[CH]6C[CH](O)CN6C(=O)[CH](CC)NC(=O)[CH](C)NC" 436 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C(=O)N1C[C@H](C[C@H]1Cc2c3ccc(cc3[nH]c2c4c(c5ccc(cc5[nH]4)F)C[C@@H]6C[C@@H](CN6C(=O)[C@H](CC)NC(=O)[C@H](C)NC)O)F)O)NC(=O)[C@H](C)NC" 436 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C(=O)N1CC(CC1Cc2c3ccc(cc3[nH]c2c4c(c5ccc(cc5[nH]4)F)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)NC)O)F)O)NC(=O)C(C)NC" # 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 436 "SYSTEMATIC NAME" ACDLabs 12.01 ;(2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide (non-preferred name) ; 436 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoranyl-2-[6-fluoranyl-3-[[(2R,4S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-oxidanyl-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]-2-(methylamino)propanamide ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 436 "Create component" 2013-05-22 PDBJ 436 "Initial release" 2014-05-14 RCSB #