data_3WD # _chem_comp.id 3WD _chem_comp.name "2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H62 N6 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-01 _chem_comp.pdbx_modified_date 2015-03-20 _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 743.011 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3WD _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 4X1I _chem_comp.pdbx_subcomponent_list "AIB VAL 3WT 3WU 3WW" _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 3WD N5 N6 N 0 1 N N N 4.667 89.343 108.793 -9.679 0.153 1.893 N AIB 1 3WD C26 C26 C 0 1 N N N 6.028 88.809 108.759 -9.681 1.470 1.243 CA AIB 2 3WD C15 C15 C 0 1 N N N 6.592 88.853 107.274 -8.401 1.650 0.469 C AIB 3 3WD O6 O6 O 0 1 N N N 6.164 88.062 106.440 -8.406 2.264 -0.577 O AIB 4 3WD C27 C27 C 0 1 N N N 6.012 87.338 109.232 -10.873 1.567 0.289 CB1 AIB 5 3WD C28 C28 C 0 1 N N N 6.902 89.684 109.697 -9.791 2.564 2.308 CB2 AIB 6 3WD N4 N5 N 0 1 N N N 7.523 89.786 107.020 -7.250 1.129 0.938 N VAL 7 3WD C14 C14 C 0 1 N N S 8.258 89.886 105.765 -6.006 1.303 0.185 CA VAL 8 3WD C13 C13 C 0 1 N N N 9.547 89.078 105.965 -5.050 0.190 0.528 C VAL 9 3WD O5 O5 O 0 1 N N N 10.309 89.475 106.826 -4.909 -0.154 1.683 O VAL 10 3WD C20 C20 C 0 1 N N N 8.517 91.370 105.389 -5.374 2.648 0.549 CB VAL 11 3WD C21 C21 C 0 1 N N N 9.385 91.536 104.162 -4.100 2.852 -0.273 CG1 VAL 12 3WD C22 C22 C 0 1 N N N 9.000 92.266 106.537 -6.363 3.775 0.246 CG2 VAL 13 3WD N3 N3 N 0 1 N N N 9.861 87.983 105.222 -4.353 -0.425 -0.448 N3 3WT 14 3WD C11 C11 C 0 1 N N R 10.234 88.013 102.637 -2.068 -1.281 -0.616 C20 3WT 15 3WD C16 C16 C 0 1 N N S 7.774 87.203 103.851 -4.025 -2.821 -0.813 C21 3WT 16 3WD C12 C12 C 0 1 N N S 9.355 87.426 103.851 -3.489 -1.564 -0.125 C19 3WT 17 3WD C10 C10 C 0 1 N N N 9.610 88.195 101.251 -1.100 -2.278 0.025 C26 3WT 18 3WD C5 C2 C 0 1 N N N 10.596 88.490 100.145 0.306 -1.744 -0.070 C27 3WT 19 3WD O3 O3 O 0 1 N N N 10.964 89.180 103.023 -2.019 -1.416 -2.037 O5 3WT 20 3WD O4 O4 O 0 1 N N N 11.743 88.092 100.241 0.503 -0.627 -0.501 O6 3WT 21 3WD C17 C17 C 0 1 N N N 7.398 85.729 104.019 -5.501 -3.008 -0.455 C23 3WT 22 3WD C18 C18 C 0 1 N N N 7.581 85.200 105.421 -6.359 -2.096 -1.334 C24 3WT 23 3WD C19 C19 C 0 1 N N N 6.874 87.920 102.851 -3.228 -4.039 -0.343 C22 3WT 24 3WD C23 C23 C 0 1 N N N 10.779 87.016 105.835 -4.458 0.046 -1.831 C25 3WT 25 3WD C24 C24 C 0 1 N N N 12.352 88.969 103.283 -1.023 -0.605 -2.664 C28 3WT 26 3WD C3 C7 C 0 1 N N N 9.139 90.761 97.693 2.535 -4.058 1.711 C4 3WU 27 3WD C9 C9 C 0 1 N N N 14.974 89.114 97.645 5.136 -1.310 -2.627 C7 3WU 28 3WD C7 C8 C 0 1 N N R 13.591 89.398 97.063 4.643 -1.372 -1.180 C6 3WU 29 3WD C25 C25 C 0 1 N N N 12.967 92.090 97.223 2.478 -2.829 -3.221 C9 3WU 30 3WD C8 C1 C 0 1 N N N 13.137 88.246 96.154 4.745 -0.005 -0.555 C8 3WU 31 3WD N1 N2 N 0 1 N N N 10.204 89.157 99.014 1.345 -2.507 0.324 N1 3WU 32 3WD C1 C6 C 0 1 N N S 11.089 89.355 97.856 2.761 -2.113 0.286 C2 3WU 33 3WD C2 C4 C 0 1 N N N 10.193 90.100 96.852 3.579 -3.290 0.858 C3 3WU 34 3WD C4 C5 C 0 1 N N N 8.884 89.773 98.801 1.249 -3.875 0.866 C1 3WU 35 3WD C6 C3 C 0 1 N N R 12.515 89.856 98.086 3.186 -1.837 -1.157 C5 3WU 36 3WD O1 O1 O 0 1 N N N 12.629 91.254 98.345 3.054 -3.032 -1.929 O1 3WU 37 3WD O2 O2 O 0 1 N N N 13.294 87.055 96.433 3.740 0.637 -0.333 O2 3WU 38 3WD N6 N1 N 0 1 Y N N 9.904 88.830 92.897 5.355 3.971 -0.691 N6 3WW 39 3WD N2 N4 N 0 1 N N N 12.547 88.719 95.036 5.952 0.506 -0.243 N2 3WW 40 3WD C29 C29 C 0 1 N N S 12.016 87.998 93.872 6.051 1.835 0.365 C29 3WW 41 3WD C30 C30 C 0 1 N N N 12.752 86.682 93.564 7.350 1.934 1.168 C30 3WW 42 3WD C31 C31 C 0 1 Y N N 14.238 86.858 93.361 7.299 0.970 2.325 C31 3WW 43 3WD C32 C32 C 0 1 Y N N 10.465 87.966 93.686 6.049 2.883 -0.718 C32 3WW 44 3WD C33 C33 C 0 1 Y N N 15.089 85.762 93.388 7.766 -0.322 2.168 C33 3WW 45 3WD C34 C34 C 0 1 Y N N 16.463 85.929 93.308 7.720 -1.207 3.230 C34 3WW 46 3WD C35 C35 C 0 1 Y N N 17.003 87.195 93.194 7.207 -0.799 4.447 C35 3WW 47 3WD C36 C36 C 0 1 Y N N 16.169 88.291 93.143 6.740 0.493 4.603 C36 3WW 48 3WD C37 C37 C 0 1 Y N N 14.797 88.124 93.215 6.792 1.379 3.544 C37 3WW 49 3WD S1 S1 S 0 1 Y N N 9.353 86.885 94.461 6.965 2.804 -2.159 S1 3WW 50 3WD C38 C38 C 0 1 Y N N 8.065 87.674 93.668 6.307 4.355 -2.674 C38 3WW 51 3WD C39 C39 C 0 1 Y N N 8.536 88.657 92.896 5.470 4.782 -1.723 C39 3WW 52 3WD H45 H45 H 0 1 N N N 4.320 89.312 109.730 -9.608 -0.587 1.211 H AIB 53 3WD H46 H46 H 0 1 N N N 4.672 90.290 108.471 -8.939 0.088 2.576 H2 AIB 54 3WD H48 H48 H 0 1 N N N 5.624 87.287 110.260 -11.798 1.437 0.849 HB11 AIB 55 3WD H49 H49 H 0 1 N N N 5.366 86.746 108.567 -10.874 2.544 -0.194 HB12 AIB 56 3WD H50 H50 H 0 1 N N N 7.035 86.933 109.206 -10.794 0.788 -0.470 HB13 AIB 57 3WD H51 H51 H 0 1 N N N 6.498 89.642 110.719 -8.942 2.496 2.988 HB21 AIB 58 3WD H52 H52 H 0 1 N N N 7.935 89.305 109.695 -9.792 3.542 1.826 HB22 AIB 59 3WD H53 H53 H 0 1 N N N 6.893 90.725 109.341 -10.717 2.434 2.868 HB23 AIB 60 3WD H19 H19 H 0 1 N N N 7.725 90.454 107.736 -7.246 0.637 1.775 H2 VAL 61 3WD H18 H18 H 0 1 N N N 7.674 89.421 104.957 -6.221 1.281 -0.883 HA VAL 62 3WD H29 H29 H 0 1 N N N 7.531 91.769 105.107 -5.126 2.658 1.611 HB VAL 63 3WD H30 H30 H 0 1 N N N 9.527 92.607 103.955 -4.332 2.752 -1.334 HG11 VAL 64 3WD H31 H31 H 0 1 N N N 10.363 91.064 104.338 -3.699 3.848 -0.082 HG12 VAL 65 3WD H32 H32 H 0 1 N N N 8.897 91.057 103.300 -3.361 2.103 0.009 HG13 VAL 66 3WD H33 H33 H 0 1 N N N 8.350 92.123 107.413 -7.270 3.630 0.832 HG21 VAL 67 3WD H34 H34 H 0 1 N N N 10.034 91.999 106.800 -5.912 4.733 0.506 HG22 VAL 68 3WD H35 H35 H 0 1 N N N 8.962 93.319 106.221 -6.610 3.766 -0.815 HG23 VAL 69 3WD H16 H16 H 0 1 N N N 10.999 87.238 102.483 -1.782 -0.267 -0.337 H23 3WT 70 3WD H20 H20 H 0 1 N N N 7.474 87.644 104.813 -3.924 -2.715 -1.893 H24 3WT 71 3WD H17 H17 H 0 1 N N N 9.717 86.388 103.891 -3.478 -1.717 0.954 H29 3WT 72 3WD H14 H14 H 0 1 N N N 8.896 89.030 101.304 -1.365 -2.420 1.072 H30 3WT 73 3WD H15 H15 H 0 1 N N N 9.074 87.270 100.993 -1.162 -3.232 -0.498 H31 3WT 74 3WD H21 H21 H 0 1 N N N 6.341 85.609 103.740 -5.786 -4.047 -0.622 H40 3WT 75 3WD H22 H22 H 0 1 N N N 8.026 85.133 103.341 -5.656 -2.752 0.594 H41 3WT 76 3WD H23 H23 H 0 1 N N N 7.290 84.140 105.454 -6.338 -1.082 -0.935 H42 3WT 77 3WD H24 H24 H 0 1 N N N 8.636 85.300 105.716 -5.964 -2.095 -2.350 H43 3WT 78 3WD H25 H25 H 0 1 N N N 6.951 85.775 106.115 -7.386 -2.461 -1.344 H44 3WT 79 3WD H26 H26 H 0 1 N N N 5.828 87.627 103.023 -3.814 -4.943 -0.508 H45 3WT 80 3WD H27 H27 H 0 1 N N N 6.976 89.008 102.980 -2.296 -4.102 -0.904 H46 3WT 81 3WD H28 H28 H 0 1 N N N 7.169 87.643 101.828 -3.006 -3.940 0.720 H47 3WT 82 3WD H36 H36 H 0 1 N N N 11.135 87.408 106.799 -3.778 0.885 -1.982 H49 3WT 83 3WD H37 H37 H 0 1 N N N 10.253 86.064 105.998 -4.193 -0.763 -2.511 H50 3WT 84 3WD H38 H38 H 0 1 N N N 11.637 86.851 105.167 -5.481 0.367 -2.029 H51 3WT 85 3WD H39 H39 H 0 1 N N N 12.821 89.922 103.571 -1.060 -0.753 -3.743 H52 3WT 86 3WD H40 H40 H 0 1 N N N 12.465 88.243 104.102 -1.210 0.444 -2.434 H53 3WT 87 3WD H41 H41 H 0 1 N N N 12.839 88.579 102.377 -0.038 -0.889 -2.293 H54 3WT 88 3WD H7 H7 H 0 1 N N N 9.504 91.717 98.098 2.799 -5.112 1.796 H13 3WU 89 3WD H8 H8 H 0 1 N N N 8.225 90.936 97.107 2.423 -3.604 2.695 H14 3WU 90 3WD H11 H11 H 0 1 N N N 15.279 89.950 98.292 4.453 -0.699 -3.217 H16 3WU 91 3WD H12 H12 H 0 1 N N N 14.940 88.187 98.236 6.132 -0.868 -2.653 H17 3WU 92 3WD H13 H13 H 0 1 N N N 15.700 89.000 96.826 5.174 -2.317 -3.042 H18 3WU 93 3WD H9 H9 H 0 1 N N N 13.730 90.258 96.391 5.257 -2.075 -0.617 H19 3WU 94 3WD H42 H42 H 0 1 N N N 13.024 93.139 97.550 3.047 -2.069 -3.758 H20 3WU 95 3WD H43 H43 H 0 1 N N N 13.940 91.780 96.815 2.502 -3.764 -3.781 H21 3WU 96 3WD H44 H44 H 0 1 N N N 12.195 91.990 96.446 1.445 -2.498 -3.111 H22 3WU 97 3WD H6 H6 H 0 1 N N N 11.216 88.354 97.419 2.914 -1.222 0.895 H32 3WU 98 3WD H2 H2 H 0 1 N N N 9.736 89.394 96.143 4.394 -2.925 1.484 H33 3WU 99 3WD H3 H3 H 0 1 N N N 10.774 90.852 96.298 3.961 -3.920 0.055 H34 3WU 100 3WD H4 H4 H 0 1 N N N 8.535 90.283 99.711 1.221 -4.603 0.055 H35 3WU 101 3WD H5 H5 H 0 1 N N N 8.142 89.020 98.495 0.365 -3.973 1.495 H36 3WU 102 3WD H1 H1 H 0 1 N N N 12.820 89.367 99.023 2.550 -1.059 -1.581 H37 3WU 103 3WD H10 H10 H 0 1 N N N 12.458 89.714 94.994 6.756 -0.007 -0.420 H10 3WW 104 3WD H54 H54 H 0 1 N N N 12.329 88.636 93.033 5.201 1.996 1.028 H54 3WW 105 3WD H55 H55 H 0 1 N N N 12.324 86.250 92.648 8.194 1.686 0.525 H55 3WW 106 3WD H56 H56 H 0 1 N N N 12.595 85.990 94.404 7.466 2.950 1.546 H56 3WW 107 3WD H57 H57 H 0 1 N N N 14.676 84.768 93.472 8.166 -0.640 1.217 H57 3WW 108 3WD H58 H58 H 0 1 N N N 17.113 85.067 93.335 8.083 -2.216 3.108 H58 3WW 109 3WD H59 H59 H 0 1 N N N 18.074 87.326 93.145 7.170 -1.491 5.276 H59 3WW 110 3WD H60 H60 H 0 1 N N N 16.587 89.282 93.047 6.339 0.811 5.554 H60 3WW 111 3WD H61 H61 H 0 1 N N N 14.151 88.988 93.157 6.428 2.388 3.666 H61 3WW 112 3WD H62 H62 H 0 1 N N N 7.022 87.416 93.775 6.540 4.871 -3.594 H62 3WW 113 3WD H63 H63 H 0 1 N N N 7.882 89.281 92.305 4.931 5.716 -1.796 H63 3WW 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 3WD C39 N6 SING Y N 1 3WD C39 C38 DOUB Y N 2 3WD N6 C32 DOUB Y N 3 3WD C36 C35 DOUB Y N 4 3WD C36 C37 SING Y N 5 3WD C35 C34 SING Y N 6 3WD C37 C31 DOUB Y N 7 3WD C34 C33 DOUB Y N 8 3WD C31 C33 SING Y N 9 3WD C31 C30 SING N N 10 3WD C30 C29 SING N N 11 3WD C38 S1 SING Y N 12 3WD C32 C29 SING N N 13 3WD C32 S1 SING Y N 14 3WD C29 N2 SING N N 15 3WD N2 C8 SING N N 16 3WD C8 O2 DOUB N N 17 3WD C8 C7 SING N N 18 3WD C2 C3 SING N N 19 3WD C2 C1 SING N N 20 3WD C7 C9 SING N N 21 3WD C7 C6 SING N N 22 3WD C25 O1 SING N N 23 3WD C3 C4 SING N N 24 3WD C1 C6 SING N N 25 3WD C1 N1 SING N N 26 3WD C6 O1 SING N N 27 3WD C4 N1 SING N N 28 3WD N1 C5 SING N N 29 3WD C5 O4 DOUB N N 30 3WD C5 C10 SING N N 31 3WD C10 C11 SING N N 32 3WD C11 O3 SING N N 33 3WD C11 C12 SING N N 34 3WD C19 C16 SING N N 35 3WD O3 C24 SING N N 36 3WD C12 C16 SING N N 37 3WD C12 N3 SING N N 38 3WD C16 C17 SING N N 39 3WD C17 C18 SING N N 40 3WD C21 C20 SING N N 41 3WD N3 C23 SING N N 42 3WD N3 C13 SING N N 43 3WD C20 C14 SING N N 44 3WD C20 C22 SING N N 45 3WD C14 C13 SING N N 46 3WD C14 N4 SING N N 47 3WD C13 O5 DOUB N N 48 3WD O6 C15 DOUB N N 49 3WD N4 C15 SING N N 50 3WD C15 C26 SING N N 51 3WD C26 N5 SING N N 52 3WD C26 C27 SING N N 53 3WD C26 C28 SING N N 54 3WD C6 H1 SING N N 55 3WD C2 H2 SING N N 56 3WD C2 H3 SING N N 57 3WD C4 H4 SING N N 58 3WD C4 H5 SING N N 59 3WD C1 H6 SING N N 60 3WD C3 H7 SING N N 61 3WD C3 H8 SING N N 62 3WD C7 H9 SING N N 63 3WD N2 H10 SING N N 64 3WD C9 H11 SING N N 65 3WD C9 H12 SING N N 66 3WD C9 H13 SING N N 67 3WD C10 H14 SING N N 68 3WD C10 H15 SING N N 69 3WD C11 H16 SING N N 70 3WD C12 H17 SING N N 71 3WD C14 H18 SING N N 72 3WD N4 H19 SING N N 73 3WD C16 H20 SING N N 74 3WD C17 H21 SING N N 75 3WD C17 H22 SING N N 76 3WD C18 H23 SING N N 77 3WD C18 H24 SING N N 78 3WD C18 H25 SING N N 79 3WD C19 H26 SING N N 80 3WD C19 H27 SING N N 81 3WD C19 H28 SING N N 82 3WD C20 H29 SING N N 83 3WD C21 H30 SING N N 84 3WD C21 H31 SING N N 85 3WD C21 H32 SING N N 86 3WD C22 H33 SING N N 87 3WD C22 H34 SING N N 88 3WD C22 H35 SING N N 89 3WD C23 H36 SING N N 90 3WD C23 H37 SING N N 91 3WD C23 H38 SING N N 92 3WD C24 H39 SING N N 93 3WD C24 H40 SING N N 94 3WD C24 H41 SING N N 95 3WD C25 H42 SING N N 96 3WD C25 H43 SING N N 97 3WD C25 H44 SING N N 98 3WD N5 H45 SING N N 99 3WD N5 H46 SING N N 100 3WD C27 H48 SING N N 101 3WD C27 H49 SING N N 102 3WD C27 H50 SING N N 103 3WD C28 H51 SING N N 104 3WD C28 H52 SING N N 105 3WD C28 H53 SING N N 106 3WD C29 H54 SING N N 107 3WD C30 H55 SING N N 108 3WD C30 H56 SING N N 109 3WD C33 H57 SING N N 110 3WD C34 H58 SING N N 111 3WD C35 H59 SING N N 112 3WD C36 H60 SING N N 113 3WD C37 H61 SING N N 114 3WD C38 H62 SING N N 115 3WD C39 H63 SING N N 116 # 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 3WD SMILES ACDLabs 12.01 "O=C(NC(c1nccs1)Cc2ccccc2)C(C)C(OC)C3N(C(=O)CC(OC)C(N(C(=O)C(NC(=O)C(N)(C)C)C(C)C)C)C(C)CC)CCC3" 3WD InChI InChI 1.03 ;InChI=1S/C39H62N6O6S/c1-11-25(4)33(44(8)37(48)32(24(2)3)43-38(49)39(6,7)40)30(50-9)23-31(46)45-20-15-18-29(45)34(51-10)26(5)35(47)42-28(36-41-19-21-52-36)22-27-16-13-12-14-17-27/h12-14,16-17,19,21,24-26,28-30,32-34H,11,15,18,20,22-23,40H2,1-10H3,(H,42,47)(H,43,49)/t25-,26+,28-,29-,30+,32-,33-,34+/m0/s1 ; 3WD InChIKey InChI 1.03 QAAFNSMAIAVCHE-BZLYQNAUSA-N 3WD SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C" 3WD SMILES CACTVS 3.385 "CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[CH](NC(=O)C(C)(C)N)C(C)C" 3WD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)N" 3WD SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)c3nccs3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)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 3WD "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide" 3WD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;(2S)-2-[(2-azanyl-2-methyl-propanoyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-N,3-dimethyl-butanamide ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3WD "Create component" 2014-12-01 RCSB 3WD "Initial release" 2015-03-25 RCSB #