data_3WY # _chem_comp.id 3WY _chem_comp.name "2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H63 N5 O8" _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 729.946 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3WY _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 4X20 _chem_comp.pdbx_subcomponent_list "3WX VAL 3WT 3WU PHE" _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 3WY C36 C1 C 0 1 N N N 7.187 87.309 107.442 10.114 2.331 -0.166 CB 3WX 1 3WY C35 C2 C 0 1 N N S 6.588 88.718 107.709 8.983 1.668 -0.974 CA 3WX 2 3WY C37 C4 C 0 1 N N N 5.975 86.478 107.060 10.026 3.836 -0.508 CG 3WX 3 3WY C34 C5 C 0 1 N N N 6.729 89.477 106.376 8.026 0.972 -0.041 C 3WX 4 3WY N5 N3 N 0 1 N N N 5.180 88.477 108.115 8.280 2.747 -1.703 N 3WX 5 3WY O8 O6 O 0 1 N N N 5.884 89.350 105.497 8.406 0.596 1.048 O 3WX 6 3WY C39 C33 C 0 1 N N N 7.360 89.432 108.822 9.571 0.665 -1.967 C39 3WX 7 3WY C38 C34 C 0 1 N N N 4.927 87.035 108.005 9.273 3.840 -1.862 CD 3WX 8 3WY N4 N5 N 0 1 N N N 7.833 90.217 106.232 6.748 0.766 -0.416 N VAL 9 3WY C30 C26 C 0 1 N N S 8.513 90.413 104.960 5.818 0.089 0.491 CA VAL 10 3WY C29 C25 C 0 1 N N N 9.847 89.677 105.139 4.715 -0.555 -0.309 C VAL 11 3WY O7 O5 O 0 1 N N N 10.512 90.009 106.102 4.707 -0.459 -1.518 O VAL 12 3WY C31 C30 C 0 1 N N N 8.684 91.925 104.668 5.215 1.110 1.459 CB VAL 13 3WY C33 C3 C 0 1 N N N 9.220 92.745 105.846 6.334 1.765 2.271 CG1 VAL 14 3WY C32 C6 C 0 1 N N N 9.476 92.202 103.407 4.465 2.183 0.667 CG2 VAL 15 3WY N3 N1 N 0 1 N N N 10.281 88.683 104.321 3.738 -1.239 0.319 N3 3WT 16 3WY C6 C9 C 0 1 N N R 10.382 88.757 101.730 1.310 -1.432 0.099 C20 3WT 17 3WY C3 C27 C 0 1 N N S 8.302 87.431 103.173 2.793 -3.388 -0.367 C21 3WT 18 3WY C5 C24 C 0 1 N N S 9.744 88.064 103.007 2.667 -1.866 -0.459 C19 3WT 19 3WY C7 C8 C 0 1 N N N 9.574 89.020 100.455 0.191 -2.098 -0.704 C26 3WT 20 3WY C8 C14 C 0 1 N N N 10.331 88.636 99.205 -1.129 -1.467 -0.346 C27 3WT 21 3WY O6 O3 O 0 1 N N N 11.247 89.837 102.088 1.211 -1.824 1.470 O5 3WT 22 3WY O1 O4 O 0 1 N N N 10.986 87.609 99.176 -1.157 -0.471 0.346 O6 3WT 23 3WY C2 C28 C 0 1 N N N 8.317 85.902 103.109 4.262 -3.788 -0.516 C23 3WT 24 3WY C1 C29 C 0 1 N N N 8.439 85.226 104.466 5.013 -3.462 0.777 C24 3WT 25 3WY C4 C7 C 0 1 N N N 7.054 88.029 102.527 1.972 -4.037 -1.483 C22 3WT 26 3WY C28 C31 C 0 1 N N N 11.538 88.035 104.706 3.748 -1.356 1.779 C25 3WT 27 3WY C27 C32 C 0 1 N N N 12.620 89.641 101.750 0.410 -0.950 2.268 C28 3WT 28 3WY C10 C21 C 0 1 N N N 10.041 91.390 96.840 -3.750 -3.060 -2.366 C4 3WU 29 3WY C15 C23 C 0 1 N N N 15.557 89.283 97.685 -5.612 -1.084 2.753 C7 3WU 30 3WY C14 C22 C 0 1 N N R 14.201 89.461 96.991 -5.303 -0.971 1.258 C6 3WU 31 3WY C26 C18 C 0 1 N N N 13.605 92.215 97.888 -3.098 -3.034 2.666 C9 3WU 32 3WY C16 C16 C 0 1 N N N 13.885 88.169 96.181 -5.355 0.476 0.842 C8 3WU 33 3WY N1 N4 N 0 1 N N N 10.452 89.562 98.235 -2.279 -2.008 -0.794 N1 3WU 34 3WY C12 C19 C 0 1 N N S 11.599 89.622 97.324 -3.630 -1.497 -0.521 C2 3WU 35 3WY C11 C20 C 0 1 N N N 11.109 90.546 96.202 -4.626 -2.417 -1.258 C3 3WU 36 3WY C9 C10 C 0 1 N N N 9.371 90.471 97.826 -2.390 -3.211 -1.639 C1 3WU 37 3WY C13 C11 C 0 1 N N R 12.994 89.838 97.915 -3.906 -1.531 0.983 C5 3WU 38 3WY O5 O1 O 0 1 N N N 13.219 91.050 98.644 -3.833 -2.879 1.450 O1 3WU 39 3WY O2 O2 O 0 1 N N N 13.945 87.037 96.658 -4.356 1.025 0.429 O2 3WU 40 3WY N2 N2 N 0 1 N N N 13.498 88.413 94.927 -6.513 1.161 0.929 N PHE 41 3WY C17 C35 C 0 1 N N S 12.943 87.375 94.079 -6.564 2.568 0.525 CA PHE 42 3WY C25 C36 C 0 1 N N N 14.027 86.516 93.440 -6.130 3.438 1.677 C PHE 43 3WY O3 O8 O 0 1 N N N 13.808 85.795 92.484 -5.811 2.934 2.728 O PHE 44 3WY C18 C15 C 0 1 N N N 12.003 87.985 93.023 -7.994 2.932 0.122 CB PHE 45 3WY C19 C17 C 0 1 Y N N 10.531 87.807 93.314 -8.384 2.150 -1.106 CG PHE 46 3WY C20 C12 C 0 1 Y N N 9.602 88.732 92.850 -8.138 2.669 -2.363 CD1 PHE 47 3WY C24 C39 C 0 1 Y N N 10.060 86.666 93.958 -8.982 0.910 -0.975 CD2 PHE 48 3WY C21 C13 C 0 1 Y N N 8.239 88.505 92.994 -8.496 1.952 -3.489 CE1 PHE 49 3WY C23 C38 C 0 1 Y N N 8.698 86.443 94.106 -9.340 0.193 -2.101 CE2 PHE 50 3WY C22 C37 C 0 1 Y N N 7.787 87.358 93.618 -9.099 0.715 -3.358 CZ PHE 51 3WY O4 O7 O 0 1 N N N 15.193 86.598 94.040 -6.098 4.772 1.535 OXT PHE 52 3WY H1 H1 H 0 1 N N N 7.670 86.909 108.346 9.958 2.176 0.901 HB2 3WX 53 3WY H2 H2 H 0 1 N N N 7.917 87.341 106.620 11.080 1.929 -0.469 HB3 3WX 54 3WY H6 H6 H 0 1 N N N 5.694 86.635 106.008 9.456 4.372 0.251 HG2 3WX 55 3WY H7 H7 H 0 1 N N N 6.149 85.406 107.237 11.021 4.266 -0.619 HG3 3WX 56 3WY H23 H23 H 0 1 N N N 5.041 88.777 109.059 7.952 2.422 -2.600 H 3WX 57 3WY H55 H55 H 0 1 N N N 7.246 88.875 109.764 10.123 -0.103 -1.425 H55 3WX 58 3WY H56 H56 H 0 1 N N N 8.425 89.485 108.553 8.764 0.200 -2.535 H56 3WX 59 3WY H57 H57 H 0 1 N N N 6.963 90.450 108.949 10.244 1.182 -2.651 H57 3WX 60 3WY H58 H58 H 0 1 N N N 3.920 86.857 107.601 8.771 4.795 -2.021 HD2 3WX 61 3WY H59 H59 H 0 1 N N N 5.016 86.558 108.992 9.956 3.623 -2.683 HD3 3WX 62 3WY H41 H41 H 0 1 N N N 8.213 90.661 107.044 6.444 1.067 -1.287 H2 VAL 63 3WY H40 H40 H 0 1 N N N 7.944 89.947 104.142 6.352 -0.675 1.055 HA VAL 64 3WY H48 H48 H 0 1 N N N 7.670 92.305 104.477 4.523 0.606 2.134 HB VAL 65 3WY H3 H3 H 0 1 N N N 8.628 92.525 106.746 7.026 2.268 1.596 HG11 VAL 66 3WY H4 H4 H 0 1 N N N 10.273 92.482 106.026 5.905 2.492 2.961 HG12 VAL 67 3WY H5 H5 H 0 1 N N N 9.145 93.817 105.611 6.869 1.000 2.836 HG13 VAL 68 3WY H10 H10 H 0 1 N N N 8.961 91.753 102.545 5.157 2.687 -0.008 HG21 VAL 69 3WY H8 H8 H 0 1 N N N 9.561 93.289 103.258 3.668 1.717 0.088 HG22 VAL 70 3WY H9 H9 H 0 1 N N N 10.481 91.766 103.502 4.036 2.910 1.356 HG23 VAL 71 3WY H17 H17 H 0 1 N N N 11.088 87.984 101.393 1.216 -0.349 0.023 H23 3WT 72 3WY H42 H42 H 0 1 N N N 8.109 87.609 104.241 2.421 -3.725 0.601 H24 3WT 73 3WY H39 H39 H 0 1 N N N 10.334 87.135 103.003 2.746 -1.558 -1.502 H29 3WT 74 3WY H15 H15 H 0 1 N N N 9.331 90.092 100.406 0.380 -1.966 -1.769 H30 3WT 75 3WY H16 H16 H 0 1 N N N 8.644 88.434 100.499 0.160 -3.162 -0.470 H31 3WT 76 3WY H43 H43 H 0 1 N N N 7.381 85.567 102.639 4.329 -4.858 -0.714 H40 3WT 77 3WY H44 H44 H 0 1 N N N 9.171 85.590 102.490 4.707 -3.237 -1.344 H41 3WT 78 3WY H45 H45 H 0 1 N N N 8.442 84.134 104.333 5.878 -4.119 0.871 H42 3WT 79 3WY H46 H46 H 0 1 N N N 9.376 85.540 104.949 5.347 -2.424 0.751 H43 3WT 80 3WY H47 H47 H 0 1 N N N 7.586 85.516 105.098 4.350 -3.609 1.630 H44 3WT 81 3WY H11 H11 H 0 1 N N N 6.178 87.416 102.785 2.525 -3.980 -2.421 H45 3WT 82 3WY H12 H12 H 0 1 N N N 6.906 89.055 102.896 1.783 -5.081 -1.235 H46 3WT 83 3WY H13 H13 H 0 1 N N N 7.180 88.047 101.434 1.023 -3.511 -1.589 H47 3WT 84 3WY H49 H49 H 0 1 N N N 11.910 88.482 105.640 3.194 -0.524 2.214 H49 3WT 85 3WY H50 H50 H 0 1 N N N 11.364 86.959 104.858 3.280 -2.296 2.072 H50 3WT 86 3WY H51 H51 H 0 1 N N N 12.283 88.177 103.909 4.777 -1.335 2.139 H51 3WT 87 3WY H52 H52 H 0 1 N N N 13.204 90.519 102.062 0.718 0.082 2.098 H52 3WT 88 3WY H53 H53 H 0 1 N N N 13.000 88.746 102.265 -0.638 -1.066 1.993 H53 3WT 89 3WY H54 H54 H 0 1 N N N 12.714 89.506 100.662 0.539 -1.199 3.321 H54 3WT 90 3WY H33 H33 H 0 1 N N N 10.485 92.255 97.355 -4.145 -4.032 -2.661 H13 3WU 91 3WY H34 H34 H 0 1 N N N 9.322 91.742 96.086 -3.661 -2.399 -3.228 H14 3WU 92 3WY H36 H36 H 0 1 N N N 15.796 90.188 98.262 -6.619 -0.712 2.944 H16 3WU 93 3WY H37 H37 H 0 1 N N N 15.511 88.418 98.362 -5.546 -2.128 3.060 H17 3WU 94 3WY H38 H38 H 0 1 N N N 16.337 89.115 96.928 -4.892 -0.492 3.318 H18 3WU 95 3WY H35 H35 H 0 1 N N N 14.312 90.277 96.262 -6.040 -1.539 0.691 H19 3WU 96 3WY H27 H27 H 0 1 N N N 13.743 93.066 98.571 -3.505 -2.365 3.424 H20 3WU 97 3WY H28 H28 H 0 1 N N N 14.548 92.013 97.359 -3.178 -4.065 3.010 H21 3WU 98 3WY H29 H29 H 0 1 N N N 12.819 92.455 97.157 -2.050 -2.790 2.491 H22 3WU 99 3WY H30 H30 H 0 1 N N N 11.648 88.627 96.858 -3.722 -0.476 -0.892 H32 3WU 100 3WY H31 H31 H 0 1 N N N 10.694 89.959 95.370 -5.437 -1.836 -1.697 H33 3WU 101 3WY H32 H32 H 0 1 N N N 11.931 91.176 95.832 -5.017 -3.180 -0.585 H34 3WU 102 3WY H18 H18 H 0 1 N N N 8.983 91.034 98.688 -2.387 -4.109 -1.023 H35 3WU 103 3WY H19 H19 H 0 1 N N N 8.549 89.916 97.351 -1.575 -3.243 -2.362 H36 3WU 104 3WY H20 H20 H 0 1 N N N 13.045 89.061 98.692 -3.163 -0.925 1.503 H37 3WU 105 3WY H14 H14 H 0 1 N N N 13.593 89.339 94.561 -7.312 0.722 1.260 H PHE 106 3WY H60 H60 H 0 1 N N N 12.332 86.711 94.708 -5.896 2.727 -0.322 HA PHE 107 3WY H25 H25 H 0 1 N N N 12.221 87.511 92.055 -8.674 2.689 0.938 HB2 PHE 108 3WY H26 H26 H 0 1 N N N 12.212 89.063 92.959 -8.051 3.999 -0.094 HB3 PHE 109 3WY H21 H21 H 0 1 N N N 9.944 89.638 92.372 -7.667 3.635 -2.466 HD1 PHE 110 3WY H63 H63 H 0 1 N N N 10.764 85.945 94.347 -9.170 0.502 0.007 HD2 PHE 111 3WY H22 H22 H 0 1 N N N 7.530 89.227 92.617 -8.305 2.358 -4.472 HE1 PHE 112 3WY H62 H62 H 0 1 N N N 8.350 85.551 94.605 -9.807 -0.775 -1.999 HE2 PHE 113 3WY H61 H61 H 0 1 N N N 6.727 87.178 93.723 -9.379 0.154 -4.238 HZ PHE 114 3WY H64 H64 H 0 1 N N N 15.811 86.017 93.612 -5.813 5.288 2.302 HXT PHE 115 # 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 3WY O3 C25 DOUB N N 1 3WY C20 C21 DOUB Y N 2 3WY C20 C19 SING Y N 3 3WY C21 C22 SING Y N 4 3WY C18 C19 SING N N 5 3WY C18 C17 SING N N 6 3WY C19 C24 DOUB Y N 7 3WY C25 O4 SING N N 8 3WY C25 C17 SING N N 9 3WY C22 C23 DOUB Y N 10 3WY C24 C23 SING Y N 11 3WY C17 N2 SING N N 12 3WY N2 C16 SING N N 13 3WY C16 O2 DOUB N N 14 3WY C16 C14 SING N N 15 3WY C11 C10 SING N N 16 3WY C11 C12 SING N N 17 3WY C10 C9 SING N N 18 3WY C14 C15 SING N N 19 3WY C14 C13 SING N N 20 3WY C12 C13 SING N N 21 3WY C12 N1 SING N N 22 3WY C9 N1 SING N N 23 3WY C26 O5 SING N N 24 3WY C13 O5 SING N N 25 3WY N1 C8 SING N N 26 3WY O1 C8 DOUB N N 27 3WY C8 C7 SING N N 28 3WY C7 C6 SING N N 29 3WY C6 O6 SING N N 30 3WY C6 C5 SING N N 31 3WY C27 O6 SING N N 32 3WY C4 C3 SING N N 33 3WY C5 C3 SING N N 34 3WY C5 N3 SING N N 35 3WY C2 C3 SING N N 36 3WY C2 C1 SING N N 37 3WY C32 C31 SING N N 38 3WY N3 C28 SING N N 39 3WY N3 C29 SING N N 40 3WY C31 C30 SING N N 41 3WY C31 C33 SING N N 42 3WY C30 C29 SING N N 43 3WY C30 N4 SING N N 44 3WY C29 O7 DOUB N N 45 3WY O8 C34 DOUB N N 46 3WY N4 C34 SING N N 47 3WY C34 C35 SING N N 48 3WY C37 C36 SING N N 49 3WY C37 C38 SING N N 50 3WY C36 C35 SING N N 51 3WY C35 N5 SING N N 52 3WY C35 C39 SING N N 53 3WY C38 N5 SING N N 54 3WY C36 H1 SING N N 55 3WY C36 H2 SING N N 56 3WY C33 H3 SING N N 57 3WY C33 H4 SING N N 58 3WY C33 H5 SING N N 59 3WY C37 H6 SING N N 60 3WY C37 H7 SING N N 61 3WY C32 H8 SING N N 62 3WY C32 H9 SING N N 63 3WY C32 H10 SING N N 64 3WY C4 H11 SING N N 65 3WY C4 H12 SING N N 66 3WY C4 H13 SING N N 67 3WY N2 H14 SING N N 68 3WY C7 H15 SING N N 69 3WY C7 H16 SING N N 70 3WY C6 H17 SING N N 71 3WY C9 H18 SING N N 72 3WY C9 H19 SING N N 73 3WY C13 H20 SING N N 74 3WY C20 H21 SING N N 75 3WY C21 H22 SING N N 76 3WY N5 H23 SING N N 77 3WY C18 H25 SING N N 78 3WY C18 H26 SING N N 79 3WY C26 H27 SING N N 80 3WY C26 H28 SING N N 81 3WY C26 H29 SING N N 82 3WY C12 H30 SING N N 83 3WY C11 H31 SING N N 84 3WY C11 H32 SING N N 85 3WY C10 H33 SING N N 86 3WY C10 H34 SING N N 87 3WY C14 H35 SING N N 88 3WY C15 H36 SING N N 89 3WY C15 H37 SING N N 90 3WY C15 H38 SING N N 91 3WY C5 H39 SING N N 92 3WY C30 H40 SING N N 93 3WY N4 H41 SING N N 94 3WY C3 H42 SING N N 95 3WY C2 H43 SING N N 96 3WY C2 H44 SING N N 97 3WY C1 H45 SING N N 98 3WY C1 H46 SING N N 99 3WY C1 H47 SING N N 100 3WY C31 H48 SING N N 101 3WY C28 H49 SING N N 102 3WY C28 H50 SING N N 103 3WY C28 H51 SING N N 104 3WY C27 H52 SING N N 105 3WY C27 H53 SING N N 106 3WY C27 H54 SING N N 107 3WY C39 H55 SING N N 108 3WY C39 H56 SING N N 109 3WY C39 H57 SING N N 110 3WY C38 H58 SING N N 111 3WY C38 H59 SING N N 112 3WY C17 H60 SING N N 113 3WY C22 H61 SING N N 114 3WY C23 H62 SING N N 115 3WY C24 H63 SING N N 116 3WY O4 H64 SING N N 117 # 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 3WY SMILES ACDLabs 12.01 "O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C3(NCCC3)C)C(C)C)C)C(C)CC" 3WY InChI InChI 1.03 ;InChI=1S/C39H63N5O8/c1-10-25(4)33(43(7)36(47)32(24(2)3)42-38(50)39(6)19-15-20-40-39)30(51-8)23-31(45)44-21-14-18-29(44)34(52-9)26(5)35(46)41-28(37(48)49)22-27-16-12-11-13-17-27/h11-13,16-17,24-26,28-30,32-34,40H,10,14-15,18-23H2,1-9H3,(H,41,46)(H,42,50)(H,48,49)/t25-,26+,28-,29-,30+,32-,33-,34+,39-/m0/s1 ; 3WY InChIKey InChI 1.03 IHPVMHRTGNEZNG-SJZZQOMKSA-N 3WY 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)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@]3(C)CCCN3)C(C)C" 3WY SMILES CACTVS 3.385 "CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](NC(=O)[C]3(C)CCCN3)C(C)C" 3WY 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)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@]3(CCCN3)C" 3WY SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C3(CCCN3)C" # 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 3WY "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide" 3WY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-2-methylpyrrolidin-2-yl]carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic 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 3WY "Create component" 2014-12-01 RCSB 3WY "Initial release" 2015-03-25 RCSB #