data_LKJ # _chem_comp.id LKJ _chem_comp.name ;(2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C53 H60 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 905.093 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LKJ _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 3LKJ _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 LKJ C1 C1 C 0 1 N N N 32.205 23.173 17.716 -4.258 -2.502 -0.048 C1 LKJ 1 LKJ N1 N1 N 0 1 N N N 33.295 22.767 18.430 -5.600 -2.476 -0.173 N1 LKJ 2 LKJ O1 O1 O 0 1 N N N 32.258 23.675 16.606 -3.684 -3.560 0.117 O1 LKJ 3 LKJ C2 C2 C 0 1 N N R 34.696 22.673 17.962 -6.481 -3.652 -0.202 C2 LKJ 4 LKJ N2 N2 N 0 1 Y N N 36.166 23.064 16.102 -7.165 -5.646 1.038 N2 LKJ 5 LKJ O2 O2 O 0 1 N N N 24.189 25.017 20.878 2.369 -3.537 0.669 O2 LKJ 6 LKJ C3 C3 C 0 1 N N N 35.495 23.170 19.175 -7.925 -3.139 -0.384 C3 LKJ 7 LKJ N3 N3 N 0 1 N N N 23.743 27.103 20.257 4.299 -2.439 0.722 N3 LKJ 8 LKJ O3 O3 O 0 1 N N N 28.455 28.100 16.260 2.413 3.399 -0.100 O3 LKJ 9 LKJ C4 C4 C 0 1 N N N 34.627 22.827 20.378 -7.719 -1.737 -1.015 C4 LKJ 10 LKJ N4 N4 N 0 1 Y N N 25.869 26.848 18.293 2.845 -0.067 0.326 N4 LKJ 11 LKJ O4 O4 O 0 1 N N N 31.657 17.607 23.107 -6.982 4.955 -2.805 O4 LKJ 12 LKJ C5 C5 C 0 1 N N N 33.339 22.229 19.792 -6.428 -1.262 -0.296 C5 LKJ 13 LKJ N5 N5 N 0 1 N N N 26.238 28.115 15.755 4.329 2.316 0.194 N5 LKJ 14 LKJ O5 O5 O 0 1 N N N 33.025 19.090 22.220 -5.793 3.128 -3.171 O5 LKJ 15 LKJ C6 C6 C 0 1 N N N 34.867 23.425 16.641 -6.364 -4.422 1.115 C6 LKJ 16 LKJ N6 N6 N 0 1 N N N 28.316 29.787 13.800 5.550 5.785 0.812 N6 LKJ 17 LKJ O6 O6 O 0 1 N N N 28.467 20.326 21.245 -3.641 3.377 -0.650 O6 LKJ 18 LKJ C7 C7 C 0 1 Y N N 36.431 21.750 15.537 -6.702 -6.878 0.679 C7 LKJ 19 LKJ N7 N7 N 0 1 N N N 30.603 20.071 20.660 -5.570 2.279 -0.701 N7 LKJ 20 LKJ C8 C8 C 0 1 Y N N 37.822 21.947 14.944 -7.732 -7.746 0.727 C8 LKJ 21 LKJ N8 N8 N 0 1 Y N N 30.725 22.112 19.330 -4.116 -0.093 -0.304 N8 LKJ 22 LKJ C9 C9 C 0 1 Y N N 38.366 23.298 15.426 -8.873 -7.025 1.130 C9 LKJ 23 LKJ C10 C10 C 0 1 Y N N 37.237 24.066 16.101 -8.496 -5.744 1.319 C10 LKJ 24 LKJ C11 C11 C 0 1 Y N N 30.911 23.120 18.458 -3.483 -1.240 -0.119 C11 LKJ 25 LKJ C12 C12 C 0 1 Y N N 29.915 24.062 18.274 -2.095 -1.277 0.012 C12 LKJ 26 LKJ C13 C13 C 0 1 Y N N 28.727 23.947 18.999 -1.375 -0.083 -0.056 C13 LKJ 27 LKJ C14 C14 C 0 1 Y N N 27.760 24.895 18.778 0.104 -0.077 0.077 C14 LKJ 28 LKJ C15 C15 C 0 1 Y N N 26.559 24.930 19.480 0.809 -1.266 0.274 C15 LKJ 29 LKJ C16 C16 C 0 1 Y N N 25.596 25.894 19.205 2.197 -1.219 0.395 C16 LKJ 30 LKJ C17 C17 C 0 1 N N N 24.384 25.929 20.085 2.957 -2.475 0.604 C17 LKJ 31 LKJ C18 C18 C 0 1 N N N 22.623 27.371 21.185 5.050 -3.680 0.928 C18 LKJ 32 LKJ C19 C19 C 0 1 Y N N 21.319 27.541 20.452 6.521 -3.366 1.027 C19 LKJ 33 LKJ C20 C20 C 0 1 Y N N 20.697 26.393 19.966 7.087 -3.091 2.258 C20 LKJ 34 LKJ C21 C21 C 0 1 Y N N 19.492 26.461 19.282 8.436 -2.803 2.356 C21 LKJ 35 LKJ C22 C22 C 0 1 Y N N 18.929 27.722 19.119 9.225 -2.789 1.224 C22 LKJ 36 LKJ C23 C23 C 0 1 Y N N 19.544 28.882 19.609 8.660 -3.066 -0.020 C23 LKJ 37 LKJ C24 C24 C 0 1 Y N N 18.915 30.106 19.387 9.503 -3.052 -1.240 C24 LKJ 38 LKJ C25 C25 C 0 1 Y N N 17.723 30.149 18.651 8.937 -3.323 -2.484 C25 LKJ 39 LKJ C26 C26 C 0 1 Y N N 17.094 31.377 18.411 9.726 -3.309 -3.617 C26 LKJ 40 LKJ C27 C27 C 0 1 Y N N 17.641 32.571 18.923 11.077 -3.026 -3.518 C27 LKJ 41 LKJ C28 C28 C 0 1 Y N N 18.843 32.548 19.640 11.644 -2.756 -2.286 C28 LKJ 42 LKJ C29 C29 C 0 1 Y N N 19.472 31.318 19.858 10.863 -2.762 -1.148 C29 LKJ 43 LKJ C30 C30 C 0 1 Y N N 20.766 28.796 20.283 7.301 -3.361 -0.112 C30 LKJ 44 LKJ C31 C31 C 0 1 Y N N 27.048 26.822 17.604 2.212 1.081 0.140 C31 LKJ 45 LKJ C32 C32 C 0 1 N N N 27.312 27.803 16.524 2.987 2.342 0.070 C32 LKJ 46 LKJ C33 C33 C 0 1 N N R 26.213 29.100 14.645 5.224 3.475 0.066 C33 LKJ 47 LKJ C34 C34 C 0 1 N N N 24.846 28.966 13.977 6.667 2.964 0.266 C34 LKJ 48 LKJ C35 C35 C 0 1 N N N 24.156 27.838 14.694 6.549 1.453 -0.066 C35 LKJ 49 LKJ C36 C36 C 0 1 N N N 24.872 27.673 16.024 5.141 1.122 0.489 C36 LKJ 50 LKJ C37 C37 C 0 1 N N N 27.295 28.788 13.620 4.884 4.516 1.135 C37 LKJ 51 LKJ C38 C38 C 0 1 N N N 29.410 29.907 12.840 7.013 5.602 0.700 C38 LKJ 52 LKJ C39 C39 C 0 1 N N N 30.491 30.572 13.681 7.619 6.929 1.222 C39 LKJ 53 LKJ C40 C40 C 0 1 N N N 29.825 30.932 15.011 6.647 7.283 2.378 C40 LKJ 54 LKJ C41 C41 C 0 1 N N N 28.318 30.667 14.932 5.282 6.801 1.846 C41 LKJ 55 LKJ C42 C42 C 0 1 Y N N 28.018 25.861 17.827 0.824 1.117 0.010 C42 LKJ 56 LKJ C43 C43 C 0 1 Y N N 28.554 22.913 19.923 -2.080 1.107 -0.254 C43 LKJ 57 LKJ C44 C44 C 0 1 Y N N 29.625 22.033 20.097 -3.468 1.059 -0.375 C44 LKJ 58 LKJ C45 C45 C 0 1 N N N 29.539 20.790 20.866 -4.228 2.315 -0.584 C45 LKJ 59 LKJ C46 C46 C 0 1 N N R 31.152 18.758 20.987 -6.321 3.520 -0.908 C46 LKJ 60 LKJ C47 C47 C 0 1 N N N 30.432 17.658 20.194 -7.753 3.340 -0.401 C47 LKJ 61 LKJ C48 C48 C 0 1 N N N 29.241 16.939 20.768 -8.537 4.636 -0.617 C48 LKJ 62 LKJ C49 C49 C 0 1 N N N 28.857 15.754 19.857 -9.970 4.456 -0.111 C49 LKJ 63 LKJ C50 C50 C 0 1 N N N 29.508 15.708 18.474 -9.944 4.117 1.381 C50 LKJ 64 LKJ C51 C51 C 0 1 N N N 31.016 15.993 18.435 -9.160 2.821 1.597 C51 LKJ 65 LKJ C52 C52 C 0 1 N N N 31.499 16.702 19.690 -7.728 3.001 1.091 C52 LKJ 66 LKJ C53 C53 C 0 1 N N N 31.953 18.452 22.230 -6.346 3.853 -2.377 C53 LKJ 67 LKJ H2 H2 H 0 1 N N N 35.054 21.671 17.685 -6.209 -4.299 -1.036 H2 LKJ 68 LKJ H3 H3 H 0 1 N N N 36.472 22.669 19.237 -8.482 -3.788 -1.060 H3 LKJ 69 LKJ H3A H3A H 0 1 N N N 35.675 24.253 19.113 -8.430 -3.059 0.579 H3A LKJ 70 LKJ HN3 HN3 H 0 1 N N N 24.057 27.871 19.700 4.768 -1.591 0.670 HN3 LKJ 71 LKJ H4 H4 H 0 1 N N N 35.133 22.102 21.033 -7.566 -1.811 -2.091 H4 LKJ 72 LKJ H4A H4A H 0 1 N N N 34.407 23.726 20.972 -8.557 -1.079 -0.786 H4A LKJ 73 LKJ HO4 HO4 H 0 1 N N N 32.365 17.542 23.737 -6.971 5.127 -3.757 HO4 LKJ 74 LKJ H5 H5 H 0 1 N N N 32.455 22.531 20.373 -6.665 -0.863 0.689 H5 LKJ 75 LKJ H5A H5A H 0 1 N N N 33.371 21.129 19.789 -5.914 -0.512 -0.897 H5A LKJ 76 LKJ H6 H6 H 0 1 N N N 34.071 23.140 15.937 -5.321 -4.681 1.294 H6 LKJ 77 LKJ H6A H6A H 0 1 N N N 34.816 24.510 16.813 -6.729 -3.800 1.933 H6A LKJ 78 LKJ H7 H7 H 0 1 N N N 35.807 20.868 15.537 -5.685 -7.116 0.404 H7 LKJ 79 LKJ HN7 HN7 H 0 1 N N N 31.254 20.581 20.097 -6.039 1.431 -0.649 HN7 LKJ 80 LKJ H8 H8 H 0 1 N N N 38.337 21.254 14.295 -7.690 -8.801 0.498 H8 LKJ 81 LKJ H9 H9 H 0 1 N N N 39.381 23.647 15.307 -9.867 -7.425 1.267 H9 LKJ 82 LKJ H10 H10 H 0 1 N N N 37.228 25.078 16.478 -9.138 -4.934 1.632 H10 LKJ 83 LKJ H12 H12 H 0 1 N N N 30.054 24.876 17.578 -1.584 -2.216 0.164 H12 LKJ 84 LKJ H15 H15 H 0 1 N N N 26.372 24.197 20.251 0.287 -2.210 0.332 H15 LKJ 85 LKJ H18 H18 H 0 1 N N N 22.530 26.523 21.879 4.717 -4.157 1.850 H18 LKJ 86 LKJ H18A H18A H 0 0 N N N 22.839 28.296 21.741 4.877 -4.353 0.088 H18A LKJ 87 LKJ H20 H20 H 0 1 N N N 21.162 25.431 20.125 6.473 -3.100 3.147 H20 LKJ 88 LKJ H21 H21 H 0 1 N N N 19.013 25.575 18.894 8.873 -2.589 3.320 H21 LKJ 89 LKJ H22 H22 H 0 1 N N N 17.987 27.810 18.598 10.278 -2.563 1.301 H22 LKJ 90 LKJ H25 H25 H 0 1 N N N 17.290 29.236 18.269 7.883 -3.545 -2.562 H25 LKJ 91 LKJ H26 H26 H 0 1 N N N 16.184 31.409 17.830 9.289 -3.520 -4.581 H26 LKJ 92 LKJ H27 H27 H 0 1 N N N 17.130 33.509 18.761 11.691 -3.017 -4.407 H27 LKJ 93 LKJ H28 H28 H 0 1 N N N 19.276 33.462 20.018 12.699 -2.537 -2.215 H28 LKJ 94 LKJ H29 H29 H 0 1 N N N 20.406 31.293 20.399 11.306 -2.547 -0.187 H29 LKJ 95 LKJ H30 H30 H 0 1 N N N 21.260 29.680 20.658 6.859 -3.576 -1.073 H30 LKJ 96 LKJ H33 H33 H 0 1 N N N 26.391 30.115 15.030 5.121 3.915 -0.926 H33 LKJ 97 LKJ H34 H34 H 0 1 N N N 24.271 29.899 14.072 7.350 3.459 -0.424 H34 LKJ 98 LKJ H34A H34A H 0 0 N N N 24.955 28.740 12.906 6.987 3.109 1.298 H34A LKJ 99 LKJ H35 H35 H 0 1 N N N 23.094 28.076 14.855 6.595 1.285 -1.142 H35 LKJ 100 LKJ H35A H35A H 0 0 N N N 24.219 26.911 14.105 7.318 0.879 0.451 H35A LKJ 101 LKJ H36 H36 H 0 1 N N N 24.851 26.626 16.361 5.191 0.952 1.564 H36 LKJ 102 LKJ H36A H36A H 0 0 N N N 24.402 28.285 16.808 4.728 0.248 -0.015 H36A LKJ 103 LKJ H37 H37 H 0 1 N N N 26.886 28.832 12.600 5.227 4.163 2.107 H37 LKJ 104 LKJ H37A H37A H 0 0 N N N 27.705 27.781 13.785 3.805 4.669 1.163 H37A LKJ 105 LKJ H38 H38 H 0 1 N N N 29.730 28.928 12.453 7.339 4.767 1.319 H38 LKJ 106 LKJ H38A H38A H 0 0 N N N 29.131 30.516 11.968 7.297 5.438 -0.340 H38A LKJ 107 LKJ H39 H39 H 0 1 N N N 31.335 29.885 13.842 8.631 6.776 1.595 H39 LKJ 108 LKJ H39A H39A H 0 0 N N N 30.872 31.474 13.181 7.601 7.697 0.448 H39A LKJ 109 LKJ H40 H40 H 0 1 N N N 30.260 30.318 15.813 6.918 6.745 3.287 H40 LKJ 110 LKJ H40A H40A H 0 0 N N N 29.996 31.997 15.226 6.637 8.358 2.557 H40A LKJ 111 LKJ H41 H41 H 0 1 N N N 27.723 31.579 14.775 4.737 7.638 1.410 H41 LKJ 112 LKJ H41A H41A H 0 0 N N N 27.909 30.205 15.843 4.702 6.360 2.657 H41A LKJ 113 LKJ H42 H42 H 0 1 N N N 28.946 25.867 17.275 0.313 2.057 -0.142 H42 LKJ 114 LKJ H43 H43 H 0 1 N N N 27.634 22.799 20.477 -1.558 2.050 -0.312 H43 LKJ 115 LKJ H46 H46 H 0 1 N N N 32.214 18.825 20.708 -5.841 4.331 -0.360 H46 LKJ 116 LKJ H47 H47 H 0 1 N N N 29.900 18.205 19.402 -8.233 2.529 -0.950 H47 LKJ 117 LKJ H48 H48 H 0 1 N N N 29.491 16.562 21.771 -8.057 5.446 -0.069 H48 LKJ 118 LKJ H48A H48A H 0 0 N N N 28.393 17.636 20.837 -8.555 4.877 -1.680 H48A LKJ 119 LKJ H49 H49 H 0 1 N N N 29.150 14.833 20.383 -10.528 5.379 -0.264 H49 LKJ 120 LKJ H49A H49A H 0 0 N N N 27.769 15.805 19.701 -10.450 3.645 -0.659 H49A LKJ 121 LKJ H50 H50 H 0 1 N N N 29.354 14.696 18.071 -9.464 4.928 1.929 H50 LKJ 122 LKJ H50A H50A H 0 0 N N N 29.013 16.468 17.852 -10.965 3.989 1.742 H50A LKJ 123 LKJ H51 H51 H 0 1 N N N 31.551 15.036 18.345 -9.142 2.580 2.660 H51 LKJ 124 LKJ H51A H51A H 0 0 N N N 31.229 16.634 17.567 -9.640 2.011 1.049 H51A LKJ 125 LKJ H52 H52 H 0 1 N N N 32.413 17.268 19.458 -7.169 2.078 1.244 H52 LKJ 126 LKJ H52A H52A H 0 0 N N N 31.714 15.955 20.469 -7.248 3.812 1.639 H52A LKJ 127 # 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 LKJ O1 C1 DOUB N N 1 LKJ C1 N1 SING N N 2 LKJ C1 C11 SING N N 3 LKJ C2 N1 SING N N 4 LKJ N1 C5 SING N N 5 LKJ C6 C2 SING N N 6 LKJ C2 C3 SING N N 7 LKJ C2 H2 SING N N 8 LKJ C7 N2 SING Y N 9 LKJ C10 N2 SING Y N 10 LKJ N2 C6 SING N N 11 LKJ C17 O2 DOUB N N 12 LKJ C3 C4 SING N N 13 LKJ C3 H3 SING N N 14 LKJ C3 H3A SING N N 15 LKJ C17 N3 SING N N 16 LKJ N3 C18 SING N N 17 LKJ N3 HN3 SING N N 18 LKJ O3 C32 DOUB N N 19 LKJ C5 C4 SING N N 20 LKJ C4 H4 SING N N 21 LKJ C4 H4A SING N N 22 LKJ C31 N4 DOUB Y N 23 LKJ N4 C16 SING Y N 24 LKJ C53 O4 SING N N 25 LKJ O4 HO4 SING N N 26 LKJ C5 H5 SING N N 27 LKJ C5 H5A SING N N 28 LKJ C33 N5 SING N N 29 LKJ N5 C36 SING N N 30 LKJ N5 C32 SING N N 31 LKJ O5 C53 DOUB N N 32 LKJ C6 H6 SING N N 33 LKJ C6 H6A SING N N 34 LKJ C38 N6 SING N N 35 LKJ C37 N6 SING N N 36 LKJ N6 C41 SING N N 37 LKJ C45 O6 DOUB N N 38 LKJ C8 C7 DOUB Y N 39 LKJ C7 H7 SING N N 40 LKJ N7 C45 SING N N 41 LKJ N7 C46 SING N N 42 LKJ N7 HN7 SING N N 43 LKJ C8 C9 SING Y N 44 LKJ C8 H8 SING N N 45 LKJ C11 N8 DOUB Y N 46 LKJ N8 C44 SING Y N 47 LKJ C9 C10 DOUB Y N 48 LKJ C9 H9 SING N N 49 LKJ C10 H10 SING N N 50 LKJ C12 C11 SING Y N 51 LKJ C12 C13 DOUB Y N 52 LKJ C12 H12 SING N N 53 LKJ C14 C13 SING Y N 54 LKJ C13 C43 SING Y N 55 LKJ C42 C14 DOUB Y N 56 LKJ C14 C15 SING Y N 57 LKJ C16 C15 DOUB Y N 58 LKJ C15 H15 SING N N 59 LKJ C16 C17 SING N N 60 LKJ C19 C18 SING N N 61 LKJ C18 H18 SING N N 62 LKJ C18 H18A SING N N 63 LKJ C20 C19 DOUB Y N 64 LKJ C30 C19 SING Y N 65 LKJ C21 C20 SING Y N 66 LKJ C20 H20 SING N N 67 LKJ C22 C21 DOUB Y N 68 LKJ C21 H21 SING N N 69 LKJ C22 C23 SING Y N 70 LKJ C22 H22 SING N N 71 LKJ C24 C23 SING Y N 72 LKJ C23 C30 DOUB Y N 73 LKJ C25 C24 DOUB Y N 74 LKJ C24 C29 SING Y N 75 LKJ C26 C25 SING Y N 76 LKJ C25 H25 SING N N 77 LKJ C26 C27 DOUB Y N 78 LKJ C26 H26 SING N N 79 LKJ C27 C28 SING Y N 80 LKJ C27 H27 SING N N 81 LKJ C28 C29 DOUB Y N 82 LKJ C28 H28 SING N N 83 LKJ C29 H29 SING N N 84 LKJ C30 H30 SING N N 85 LKJ C32 C31 SING N N 86 LKJ C31 C42 SING Y N 87 LKJ C37 C33 SING N N 88 LKJ C34 C33 SING N N 89 LKJ C33 H33 SING N N 90 LKJ C34 C35 SING N N 91 LKJ C34 H34 SING N N 92 LKJ C34 H34A SING N N 93 LKJ C35 C36 SING N N 94 LKJ C35 H35 SING N N 95 LKJ C35 H35A SING N N 96 LKJ C36 H36 SING N N 97 LKJ C36 H36A SING N N 98 LKJ C37 H37 SING N N 99 LKJ C37 H37A SING N N 100 LKJ C38 C39 SING N N 101 LKJ C38 H38 SING N N 102 LKJ C38 H38A SING N N 103 LKJ C39 C40 SING N N 104 LKJ C39 H39 SING N N 105 LKJ C39 H39A SING N N 106 LKJ C41 C40 SING N N 107 LKJ C40 H40 SING N N 108 LKJ C40 H40A SING N N 109 LKJ C41 H41 SING N N 110 LKJ C41 H41A SING N N 111 LKJ C42 H42 SING N N 112 LKJ C43 C44 DOUB Y N 113 LKJ C43 H43 SING N N 114 LKJ C44 C45 SING N N 115 LKJ C47 C46 SING N N 116 LKJ C46 C53 SING N N 117 LKJ C46 H46 SING N N 118 LKJ C52 C47 SING N N 119 LKJ C47 C48 SING N N 120 LKJ C47 H47 SING N N 121 LKJ C49 C48 SING N N 122 LKJ C48 H48 SING N N 123 LKJ C48 H48A SING N N 124 LKJ C50 C49 SING N N 125 LKJ C49 H49 SING N N 126 LKJ C49 H49A SING N N 127 LKJ C51 C50 SING N N 128 LKJ C50 H50 SING N N 129 LKJ C50 H50A SING N N 130 LKJ C51 C52 SING N N 131 LKJ C51 H51 SING N N 132 LKJ C51 H51A SING N N 133 LKJ C52 H52 SING N N 134 LKJ C52 H52A SING N N 135 # 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 LKJ SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)c3nc(C(=O)N2C(Cn1cccc1)CCC2)cc(c3)c6cc(nc(C(=O)NCc5cccc(c4ccccc4)c5)c6)C(=O)N7CCCC7CN8CCCC8)C9CCCCC9" LKJ SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H](NC(=O)c1cc(cc(n1)C(=O)N2CCC[C@@H]2Cn3cccc3)c4cc(nc(c4)C(=O)N5CCC[C@@H]5CN6CCCC6)C(=O)NCc7cccc(c7)c8ccccc8)C9CCCCC9" LKJ SMILES CACTVS 3.370 "OC(=O)[CH](NC(=O)c1cc(cc(n1)C(=O)N2CCC[CH]2Cn3cccc3)c4cc(nc(c4)C(=O)N5CCC[CH]5CN6CCCC6)C(=O)NCc7cccc(c7)c8ccccc8)C9CCCCC9" LKJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2cccc(c2)CNC(=O)c3cc(cc(n3)C(=O)N4CCC[C@@H]4CN5CCCC5)c6cc(nc(c6)C(=O)N7CCC[C@@H]7Cn8cccc8)C(=O)N[C@H](C9CCCCC9)C(=O)O" LKJ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2cccc(c2)CNC(=O)c3cc(cc(n3)C(=O)N4CCCC4CN5CCCC5)c6cc(nc(c6)C(=O)N7CCCC7Cn8cccc8)C(=O)NC(C9CCCCC9)C(=O)O" LKJ InChI InChI 1.03 ;InChI=1S/C53H60N8O6/c62-49(54-33-36-14-11-19-39(28-36)37-15-3-1-4-16-37)44-29-40(31-46(55-44)51(64)60-26-12-20-42(60)34-58-22-7-8-23-58)41-30-45(50(63)57-48(53(66)67)38-17-5-2-6-18-38)56-47(32-41)52(65)61-27-13-21-43(61)35-59-24-9-10-25-59/h1,3-4,9-11,14-16,19,24-25,28-32,38,42-43,48H,2,5-8,12-13,17-18,20-23,26-27,33-35H2,(H,54,62)(H,57,63)(H,66,67)/t42-,43-,48-/m1/s1 ; LKJ InChIKey InChI 1.03 OURBCKKEKMWLAJ-JYIFATIISA-N # 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 LKJ "SYSTEMATIC NAME" ACDLabs 12.01 ;(2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic acid ; LKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-cyclohexyl-2-[[4-[2-[(3-phenylphenyl)methylcarbamoyl]-6-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl-pyridin-4-yl]-6-[(2R)-2-(pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl-pyridin-2-yl]carbonylamino]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LKJ "Create component" 2010-04-21 RCSB LKJ "Modify aromatic_flag" 2011-06-04 RCSB LKJ "Modify descriptor" 2011-06-04 RCSB #