data_GT6 # _chem_comp.id GT6 _chem_comp.name "(2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[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 GT6 _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 4KMP _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 GT6 C0 C0 C 0 1 N N N 7.208 3.043 -2.234 7.985 5.391 0.136 C0 GT6 1 GT6 N1 N1 N 0 1 N N N 8.045 2.976 -3.428 7.557 4.274 -0.716 N1 GT6 2 GT6 CA1 CA1 C 0 1 N N S 9.314 2.270 -3.335 6.399 3.581 -0.135 CA1 GT6 3 GT6 C1 C1 C 0 1 N N N 10.262 3.051 -2.476 6.360 2.160 -0.635 C1 GT6 4 GT6 N2 N2 N 0 1 N N N 11.305 2.385 -1.995 5.378 1.331 -0.232 N2 GT6 5 GT6 CA2 CA2 C 0 1 N N S 12.282 3.009 -1.122 5.340 -0.051 -0.718 CA2 GT6 6 GT6 C2 C2 C 0 1 N N N 13.527 2.178 -1.179 3.925 -0.566 -0.659 C2 GT6 7 GT6 N3 N3 N 0 1 N N N 14.680 2.663 -0.716 3.586 -1.683 -1.332 N3 GT6 8 GT6 O1 O1 O 0 1 N N N 10.052 4.233 -2.244 7.213 1.764 -1.401 O1 GT6 9 GT6 O2 O2 O 0 1 N N N 13.447 1.070 -1.703 3.092 0.025 -0.005 O2 GT6 10 GT6 CD3 CD3 C 0 1 N N N 14.992 4.012 -0.216 4.512 -2.546 -2.088 CD3 GT6 11 GT6 CG3 CG3 C 0 1 N N S 16.462 4.153 -0.619 3.622 -3.265 -3.132 CG3 GT6 12 GT6 CB3 CB3 C 0 1 N N N 17.010 2.762 -0.350 2.321 -3.504 -2.320 CB3 GT6 13 GT6 CA3 CA3 C 0 1 N N R 15.876 1.809 -0.748 2.231 -2.247 -1.429 CA3 GT6 14 GT6 CB4 CB4 C 0 1 N N N 15.695 0.706 0.294 1.725 -2.627 -0.036 CB4 GT6 15 GT6 CG4 CG4 C 0 1 Y N N 16.884 -0.237 0.308 1.473 -1.377 0.766 CG4 GT6 16 GT6 CD2 CD2 C 0 1 Y N N 17.226 -1.214 -0.617 2.250 -0.907 1.911 CD2 GT6 17 GT6 CE2 CE2 C 0 1 Y N N 18.396 -1.852 -0.195 1.648 0.294 2.332 CE2 GT6 18 GT6 NE1 NE1 N 0 1 Y N N 18.818 -1.311 0.976 0.578 0.536 1.497 NE1 GT6 19 GT6 CD1 CD1 C 0 1 Y N N 17.902 -0.350 1.240 0.485 -0.468 0.558 CD1 GT6 20 GT6 CZ2 CZ2 C 0 1 Y N N 18.918 -2.870 -0.982 2.180 0.979 3.420 CZ2 GT6 21 GT6 CH2 CH2 C 0 1 Y N N 18.284 -3.240 -2.160 3.287 0.475 4.072 CH2 GT6 22 GT6 CZ3 CZ3 C 0 1 Y N N 17.111 -2.599 -2.577 3.878 -0.712 3.653 CZ3 GT6 23 GT6 CE3 CE3 C 0 1 Y N N 16.574 -1.575 -1.797 3.371 -1.400 2.587 CE3 GT6 24 GT6 F F F 0 1 N N N 18.823 -4.231 -2.889 3.802 1.141 5.128 F GT6 25 GT6 CB1 CB1 C 0 1 N N N 9.938 2.023 -4.706 5.114 4.302 -0.546 CB1 GT6 26 GT6 CB2 CB2 C 0 1 N N N 11.722 3.072 0.296 6.238 -0.925 0.159 CB2 GT6 27 GT6 CG2 CG2 C 0 1 N N N 11.639 1.692 0.913 7.675 -0.401 0.100 CG2 GT6 28 GT6 OG3 OG3 O 0 1 N N N 17.177 5.148 0.131 4.204 -4.504 -3.541 OG3 GT6 29 GT6 C0B C0B C 0 1 N N N 7.214 -3.059 6.024 -7.893 5.460 -0.670 C0B GT6 30 GT6 N1B N1B N 0 1 N N N 8.075 -2.944 7.191 -7.326 4.503 0.289 N1B GT6 31 GT6 CA6 CA6 C 0 1 N N S 9.322 -2.216 7.023 -6.344 3.625 -0.361 CA6 GT6 32 GT6 C1B C1B C 0 1 N N N 10.289 -3.008 6.194 -6.244 2.330 0.404 C1B GT6 33 GT6 N2B N2B N 0 1 N N N 11.302 -2.322 5.699 -5.399 1.366 -0.012 N2B GT6 34 GT6 CA7 CA7 C 0 1 N N S 12.274 -2.902 4.783 -5.373 0.070 0.672 CA7 GT6 35 GT6 C2B C2B C 0 1 N N N 13.533 -2.090 4.902 -3.960 -0.455 0.700 C2B GT6 36 GT6 N3B N3B N 0 1 N N N 14.692 -2.576 4.446 -3.633 -1.466 1.528 N3B GT6 37 GT6 O1B O1B O 0 1 N N N 10.129 -4.205 5.997 -6.924 2.156 1.393 O1B GT6 38 GT6 O2B O2B O 0 1 N N N 13.451 -1.006 5.464 -3.118 0.033 -0.024 O2B GT6 39 GT6 CD8 CD8 C 0 1 N N N 14.973 -3.922 3.932 -4.571 -2.206 2.393 CD8 GT6 40 GT6 CG8 CG8 C 0 1 N N S 16.429 -4.106 4.349 -3.692 -2.779 3.532 CG8 GT6 41 GT6 CB8 CB8 C 0 1 N N N 17.016 -2.733 4.088 -2.390 -3.140 2.770 CB8 GT6 42 GT6 CA8 CA8 C 0 1 N N R 15.908 -1.755 4.489 -2.284 -2.018 1.716 CA8 GT6 43 GT6 CB9 CB9 C 0 1 N N N 15.765 -0.639 3.449 -1.771 -2.597 0.396 CB9 GT6 44 GT6 CG9 CG9 C 0 1 Y N N 16.945 0.324 3.426 -1.518 -1.477 -0.580 CG9 GT6 45 GT6 CD7 CD7 C 0 1 Y N N 17.303 1.287 4.357 -2.292 -1.181 -1.785 CD7 GT6 46 GT6 CE7 CE7 C 0 1 Y N N 18.452 1.965 3.924 -1.690 -0.053 -2.375 CE7 GT6 47 GT6 NE6 NE6 N 0 1 Y N N 18.837 1.462 2.722 -0.624 0.310 -1.581 NE6 GT6 48 GT6 CD6 CD6 C 0 1 Y N N 17.921 0.499 2.456 -0.532 -0.545 -0.504 CD6 GT6 49 GT6 CZ7 CZ7 C 0 1 Y N N 18.976 2.974 4.729 -2.219 0.463 -3.553 CZ7 GT6 50 GT6 CH7 CH7 C 0 1 Y N N 18.362 3.291 5.937 -3.324 -0.133 -4.127 CH7 GT6 51 GT6 CZ8 CZ8 C 0 1 Y N N 17.218 2.612 6.352 -3.914 -1.246 -3.540 CZ8 GT6 52 GT6 CE8 CE8 C 0 1 Y N N 16.683 1.602 5.562 -3.410 -1.769 -2.384 CE8 GT6 53 GT6 FB FB F 0 1 N N N 18.880 4.263 6.715 -3.836 0.371 -5.271 FB GT6 54 GT6 CB6 CB6 C 0 1 N N N 9.981 -1.837 8.351 -4.978 4.313 -0.379 CB6 GT6 55 GT6 CB7 CB7 C 0 1 N N N 11.720 -2.883 3.361 -6.270 -0.919 -0.075 CB7 GT6 56 GT6 CG7 CG7 C 0 1 N N N 11.681 -1.470 2.825 -7.727 -0.465 0.030 CG7 GT6 57 GT6 OG8 OG8 O 0 1 N N N 17.118 -5.120 3.593 -4.291 -3.943 4.106 OG8 GT6 58 GT6 H1 H1 H 0 1 N N N 6.290 3.604 -2.460 7.167 6.104 0.240 H1 GT6 59 GT6 H2 H2 H 0 1 N N N 6.945 2.024 -1.913 8.262 5.011 1.120 H2 GT6 60 GT6 H3 H3 H 0 1 N N N 7.759 3.551 -1.428 8.843 5.886 -0.317 H3 GT6 61 GT6 H4 H4 H 0 1 N N N 8.247 3.916 -3.702 8.317 3.632 -0.880 H4 GT6 62 GT6 H6 H6 H 0 1 N N N 9.143 1.293 -2.860 6.484 3.582 0.952 H6 GT6 63 GT6 H7 H7 H 0 1 N N N 11.421 1.423 -2.242 4.696 1.648 0.381 H7 GT6 64 GT6 H8 H8 H 0 1 N N N 12.504 4.029 -1.468 5.695 -0.083 -1.748 H8 GT6 65 GT6 H9 H9 H 0 1 N N N 14.367 4.775 -0.702 5.270 -1.942 -2.587 H9 GT6 66 GT6 H10 H10 H 0 1 N N N 14.866 4.075 0.875 4.982 -3.271 -1.424 H10 GT6 67 GT6 H11 H11 H 0 1 N N N 16.522 4.366 -1.696 3.433 -2.621 -3.990 H11 GT6 68 GT6 H12 H12 H 0 1 N N N 17.260 2.643 0.715 1.459 -3.571 -2.984 H12 GT6 69 GT6 H13 H13 H 0 1 N N N 17.906 2.574 -0.960 2.407 -4.403 -1.709 H13 GT6 70 GT6 H14 H14 H 0 1 N N N 16.051 1.384 -1.747 1.559 -1.519 -1.884 H14 GT6 71 GT6 H15 H15 H 0 1 N N N 15.590 1.165 1.288 0.797 -3.193 -0.129 H15 GT6 72 GT6 H16 H16 H 0 1 N N N 14.786 0.134 0.056 2.474 -3.238 0.468 H16 GT6 73 GT6 H17 H17 H 0 1 N N N 19.620 -1.564 1.518 -0.016 1.300 1.559 H17 GT6 74 GT6 H18 H18 H 0 1 N N N 19.822 -3.376 -0.676 1.728 1.901 3.753 H18 GT6 75 GT6 H19 H19 H 0 1 N N N 16.626 -2.895 -3.495 4.744 -1.093 4.173 H19 GT6 76 GT6 H20 H20 H 0 1 N N N 15.669 -1.070 -2.101 3.835 -2.321 2.267 H20 GT6 77 GT6 H21 H21 H 0 1 N N N 10.892 1.489 -4.584 4.255 3.789 -0.115 H21 GT6 78 GT6 H22 H22 H 0 1 N N N 9.253 1.416 -5.316 5.142 5.330 -0.184 H22 GT6 79 GT6 H23 H23 H 0 1 N N N 10.119 2.986 -5.205 5.029 4.302 -1.633 H23 GT6 80 GT6 H24 H24 H 0 1 N N N 12.379 3.702 0.914 5.882 -0.894 1.189 H24 GT6 81 GT6 H25 H25 H 0 1 N N N 10.714 3.512 0.265 6.211 -1.953 -0.204 H25 GT6 82 GT6 H26 H26 H 0 1 N N N 11.233 1.769 1.932 8.031 -0.433 -0.930 H26 GT6 83 GT6 H27 H27 H 0 1 N N N 10.980 1.057 0.303 7.702 0.626 0.463 H27 GT6 84 GT6 H28 H28 H 0 1 N N N 12.644 1.247 0.952 8.315 -1.024 0.725 H28 GT6 85 GT6 H29 H29 H 0 1 N N N 16.815 6.006 -0.055 5.020 -4.405 -4.052 H29 GT6 86 GT6 H30 H30 H 0 1 N N N 6.311 -3.629 6.288 -7.094 6.076 -1.083 H30 GT6 87 GT6 H31 H31 H 0 1 N N N 6.926 -2.054 5.681 -8.388 4.918 -1.475 H31 GT6 88 GT6 H32 H32 H 0 1 N N N 7.754 -3.580 5.220 -8.617 6.098 -0.162 H32 GT6 89 GT6 H33 H33 H 0 1 N N N 7.551 -2.484 7.908 -6.918 4.980 1.079 H33 GT6 90 GT6 H35 H35 H 0 1 N N N 9.107 -1.281 6.485 -6.661 3.419 -1.383 H35 GT6 91 GT6 H36 H36 H 0 1 N N N 11.406 -1.363 5.964 -4.808 1.530 -0.763 H36 GT6 92 GT6 H37 H37 H 0 1 N N N 12.485 -3.943 5.070 -5.735 0.191 1.693 H37 GT6 93 GT6 H38 H38 H 0 1 N N N 14.859 -3.967 2.839 -5.326 -1.532 2.798 H38 GT6 94 GT6 H39 H39 H 0 1 N N N 14.322 -4.675 4.400 -5.043 -3.014 1.835 H39 GT6 95 GT6 H40 H40 H 0 1 N N N 16.476 -4.327 5.426 -3.501 -2.024 4.295 H40 GT6 96 GT6 H41 H41 H 0 1 N N N 17.916 -2.573 4.700 -1.531 -3.121 3.441 H41 GT6 97 GT6 H42 H42 H 0 1 N N N 17.271 -2.616 3.024 -2.483 -4.114 2.288 H42 GT6 98 GT6 H43 H43 H 0 1 N N N 16.090 -1.340 5.491 -1.609 -1.237 2.067 H43 GT6 99 GT6 H44 H44 H 0 1 N N N 14.853 -0.067 3.675 -0.842 -3.140 0.573 H44 GT6 100 GT6 H45 H45 H 0 1 N N N 15.672 -1.100 2.454 -2.516 -3.277 -0.017 H45 GT6 101 GT6 H46 H46 H 0 1 N N N 19.618 1.739 2.162 -0.030 1.057 -1.753 H46 GT6 102 GT6 H47 H47 H 0 1 N N N 19.859 3.511 4.415 -1.768 1.328 -4.016 H47 GT6 103 GT6 H48 H48 H 0 1 N N N 16.747 2.871 7.289 -4.778 -1.700 -4.002 H48 GT6 104 GT6 H49 H49 H 0 1 N N N 15.799 1.069 5.879 -3.873 -2.635 -1.934 H49 GT6 105 GT6 H50 H50 H 0 1 N N N 9.273 -1.256 8.960 -4.661 4.519 0.643 H50 GT6 106 GT6 H51 H51 H 0 1 N N N 10.266 -2.751 8.893 -4.249 3.662 -0.862 H51 GT6 107 GT6 H52 H52 H 0 1 N N N 10.878 -1.232 8.155 -5.051 5.250 -0.932 H52 GT6 108 GT6 H53 H53 H 0 1 N N N 10.701 -3.297 3.364 -5.976 -0.956 -1.124 H53 GT6 109 GT6 H54 H54 H 0 1 N N N 12.363 -3.498 2.714 -6.165 -1.910 0.367 H54 GT6 110 GT6 H55 H55 H 0 1 N N N 11.280 -1.477 1.801 -8.035 -0.472 1.076 H55 GT6 111 GT6 H56 H56 H 0 1 N N N 11.036 -0.852 3.467 -7.823 0.544 -0.370 H56 GT6 112 GT6 H57 H57 H 0 1 N N N 12.699 -1.053 2.817 -8.361 -1.144 -0.540 H57 GT6 113 GT6 H58 H58 H 0 1 N N N 18.015 -5.187 3.897 -5.155 -3.782 4.509 H58 GT6 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 GT6 CB1 CA1 SING N N 1 GT6 N1 CA1 SING N N 2 GT6 N1 C0 SING N N 3 GT6 CA1 C1 SING N N 4 GT6 F CH2 SING N N 5 GT6 CZ3 CH2 DOUB Y N 6 GT6 CZ3 CE3 SING Y N 7 GT6 C1 O1 DOUB N N 8 GT6 C1 N2 SING N N 9 GT6 CH2 CZ2 SING Y N 10 GT6 N2 CA2 SING N N 11 GT6 CE3 CD2 DOUB Y N 12 GT6 O2 C2 DOUB N N 13 GT6 C2 CA2 SING N N 14 GT6 C2 N3 SING N N 15 GT6 CA2 CB2 SING N N 16 GT6 CZ2 CE2 DOUB Y N 17 GT6 CA3 N3 SING N N 18 GT6 CA3 CB3 SING N N 19 GT6 CA3 CB4 SING N N 20 GT6 N3 CD3 SING N N 21 GT6 CG3 CB3 SING N N 22 GT6 CG3 CD3 SING N N 23 GT6 CG3 OG3 SING N N 24 GT6 CD2 CE2 SING Y N 25 GT6 CD2 CG4 SING Y N 26 GT6 CE2 NE1 SING Y N 27 GT6 CB4 CG4 SING N N 28 GT6 CB2 CG2 SING N N 29 GT6 CG4 CD1 DOUB Y N 30 GT6 NE1 CD1 SING Y N 31 GT6 CD1 CD6 SING N N 32 GT6 CD6 NE6 SING Y N 33 GT6 CD6 CG9 DOUB Y N 34 GT6 NE6 CE7 SING Y N 35 GT6 CG7 CB7 SING N N 36 GT6 CB7 CA7 SING N N 37 GT6 CG9 CB9 SING N N 38 GT6 CG9 CD7 SING Y N 39 GT6 CB9 CA8 SING N N 40 GT6 OG8 CG8 SING N N 41 GT6 CE7 CD7 DOUB Y N 42 GT6 CE7 CZ7 SING Y N 43 GT6 CD8 CG8 SING N N 44 GT6 CD8 N3B SING N N 45 GT6 CB8 CG8 SING N N 46 GT6 CB8 CA8 SING N N 47 GT6 CD7 CE8 SING Y N 48 GT6 N3B CA8 SING N N 49 GT6 N3B C2B SING N N 50 GT6 CZ7 CH7 DOUB Y N 51 GT6 CA7 C2B SING N N 52 GT6 CA7 N2B SING N N 53 GT6 C2B O2B DOUB N N 54 GT6 CE8 CZ8 DOUB Y N 55 GT6 N2B C1B SING N N 56 GT6 CH7 CZ8 SING Y N 57 GT6 CH7 FB SING N N 58 GT6 O1B C1B DOUB N N 59 GT6 C0B N1B SING N N 60 GT6 C1B CA6 SING N N 61 GT6 CA6 N1B SING N N 62 GT6 CA6 CB6 SING N N 63 GT6 C0 H1 SING N N 64 GT6 C0 H2 SING N N 65 GT6 C0 H3 SING N N 66 GT6 N1 H4 SING N N 67 GT6 CA1 H6 SING N N 68 GT6 N2 H7 SING N N 69 GT6 CA2 H8 SING N N 70 GT6 CD3 H9 SING N N 71 GT6 CD3 H10 SING N N 72 GT6 CG3 H11 SING N N 73 GT6 CB3 H12 SING N N 74 GT6 CB3 H13 SING N N 75 GT6 CA3 H14 SING N N 76 GT6 CB4 H15 SING N N 77 GT6 CB4 H16 SING N N 78 GT6 NE1 H17 SING N N 79 GT6 CZ2 H18 SING N N 80 GT6 CZ3 H19 SING N N 81 GT6 CE3 H20 SING N N 82 GT6 CB1 H21 SING N N 83 GT6 CB1 H22 SING N N 84 GT6 CB1 H23 SING N N 85 GT6 CB2 H24 SING N N 86 GT6 CB2 H25 SING N N 87 GT6 CG2 H26 SING N N 88 GT6 CG2 H27 SING N N 89 GT6 CG2 H28 SING N N 90 GT6 OG3 H29 SING N N 91 GT6 C0B H30 SING N N 92 GT6 C0B H31 SING N N 93 GT6 C0B H32 SING N N 94 GT6 N1B H33 SING N N 95 GT6 CA6 H35 SING N N 96 GT6 N2B H36 SING N N 97 GT6 CA7 H37 SING N N 98 GT6 CD8 H38 SING N N 99 GT6 CD8 H39 SING N N 100 GT6 CG8 H40 SING N N 101 GT6 CB8 H41 SING N N 102 GT6 CB8 H42 SING N N 103 GT6 CA8 H43 SING N N 104 GT6 CB9 H44 SING N N 105 GT6 CB9 H45 SING N N 106 GT6 NE6 H46 SING N N 107 GT6 CZ7 H47 SING N N 108 GT6 CZ8 H48 SING N N 109 GT6 CE8 H49 SING N N 110 GT6 CB6 H50 SING N N 111 GT6 CB6 H51 SING N N 112 GT6 CB6 H52 SING N N 113 GT6 CB7 H53 SING N N 114 GT6 CB7 H54 SING N N 115 GT6 CG7 H55 SING N N 116 GT6 CG7 H56 SING N N 117 GT6 CG7 H57 SING N N 118 GT6 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 GT6 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" GT6 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 ; GT6 InChIKey InChI 1.03 PKWRMUKBEYJEIX-DXXQBUJASA-N GT6 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" GT6 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" GT6 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" GT6 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 GT6 "SYSTEMATIC NAME" ACDLabs 12.01 ;(2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide] (non-preferred name) ; GT6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoranyl-2-[6-fluoranyl-3-[[(2R,4S)-1-[(2S)-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 GT6 "Create component" 2013-05-22 PDBJ GT6 "Initial release" 2014-05-14 RCSB #