data_3WV # _chem_comp.id 3WV _chem_comp.name "N,2-dimethyl-L-alanyl-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 "C38 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 717.936 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4X1Y _chem_comp.pdbx_subcomponent_list "3WS 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 3WV C36 C1 C 0 1 N N N 7.635 87.508 108.892 10.377 1.291 0.187 CB 3WS 1 3WV C35 C2 C 0 1 N N N 6.845 88.852 106.944 7.910 1.530 0.112 C 3WS 2 3WV C37 C4 C 0 1 N N N 6.033 89.406 109.233 9.317 2.925 -1.378 C37 3WS 3 3WV C34 C5 C 0 1 N N N 6.435 88.256 108.308 9.169 1.554 -0.715 CA 3WS 4 3WV N5 N3 N 0 1 N N N 5.256 87.343 108.034 9.095 0.515 -1.750 N 3WS 5 3WV O8 O6 O 0 1 N N N 6.127 88.713 105.962 7.959 1.777 1.299 O 3WS 6 3WV C38 C32 C 0 1 N N N 4.638 86.589 109.166 10.309 0.509 -2.578 C38 3WS 7 3WV N4 N5 N 0 1 N N N 8.006 89.518 106.911 6.729 1.234 -0.466 N VAL 8 3WV C30 C25 C 0 1 N N S 8.680 89.852 105.667 5.505 1.210 0.338 CA VAL 9 3WV C29 C24 C 0 1 N N N 10.024 89.116 105.720 4.492 0.305 -0.315 C VAL 10 3WV O7 O5 O 0 1 N N N 10.862 89.545 106.494 4.319 0.354 -1.515 O VAL 11 3WV C31 C29 C 0 1 N N N 8.807 91.384 105.471 4.933 2.626 0.439 CB VAL 12 3WV C33 C3 C 0 1 N N N 9.338 92.150 106.683 3.682 2.609 1.319 CG1 VAL 13 3WV C32 C6 C 0 1 N N N 9.560 91.758 104.208 5.979 3.555 1.057 CG2 VAL 14 3WV N3 N1 N 0 1 N N N 10.295 88.035 104.942 3.779 -0.560 0.434 N3 3WT 15 3WV C20 C12 C 0 1 N N R 10.493 88.056 102.363 1.458 -1.329 0.384 C20 3WT 16 3WV C21 C13 C 0 1 N N S 8.144 87.070 103.722 3.342 -2.931 0.026 C21 3WT 17 3WV C19 C17 C 0 1 N N S 9.687 87.469 103.610 2.858 -1.499 -0.210 C19 3WT 18 3WV C26 C18 C 0 1 N N N 9.772 88.459 101.075 0.435 -2.028 -0.513 C26 3WT 19 3WV C27 C22 C 0 1 N N N 10.593 88.256 99.821 -0.943 -1.495 -0.214 C27 3WT 20 3WV O5 O3 O 0 1 N N N 11.350 89.123 102.768 1.421 -1.908 1.690 O5 3WT 21 3WV O6 O4 O 0 1 N N N 11.423 87.364 99.759 -1.080 -0.567 0.555 O6 3WT 22 3WV C23 C26 C 0 1 N N N 7.935 85.583 104.006 4.802 -3.055 -0.414 C23 3WT 23 3WV C24 C27 C 0 1 N N N 8.068 85.211 105.469 5.714 -2.508 0.686 C24 3WT 24 3WV C22 C28 C 0 1 N N N 7.052 87.641 102.821 2.480 -3.901 -0.785 C22 3WT 25 3WV C25 C30 C 0 1 N N N 11.252 87.076 105.502 3.925 -0.560 1.891 C25 3WT 26 3WV C28 C31 C 0 1 N N N 12.741 88.829 102.686 0.474 -1.300 2.569 C28 3WT 27 3WV C4 C7 C 0 1 N N N 9.725 90.748 97.253 -3.303 -3.025 -2.575 C4 3WU 28 3WV C7 C8 C 0 1 N N N 15.404 89.042 97.635 -5.712 -1.700 2.482 C7 3WU 29 3WV C6 C9 C 0 1 N N R 14.002 89.144 97.028 -5.242 -1.318 1.077 C6 3WU 30 3WV C9 C10 C 0 1 N N N 13.352 91.918 97.574 -3.122 -3.438 2.487 C9 3WU 31 3WV C8 C14 C 0 1 N N N 13.708 87.777 96.330 -5.285 0.181 0.923 C8 3WU 32 3WV N1 N4 N 0 1 N N N 10.480 89.127 98.785 -2.022 -2.049 -0.802 N1 3WU 33 3WV C2 C19 C 0 1 N N S 11.454 89.134 97.689 -3.417 -1.629 -0.601 C2 3WU 34 3WV C3 C20 C 0 1 N N N 10.688 89.814 96.556 -4.298 -2.526 -1.494 C3 3WU 35 3WV C1 C21 C 0 1 N N N 9.491 90.208 98.651 -1.999 -3.175 -1.753 C1 3WU 36 3WV C5 C23 C 0 1 N N R 12.884 89.560 98.032 -3.809 -1.810 0.867 C5 3WU 37 3WV O1 O1 O 0 1 N N N 13.053 90.889 98.534 -3.725 -3.194 1.215 O1 3WU 38 3WV O2 O2 O 0 1 N N N 13.767 86.680 96.890 -4.253 0.817 0.889 O2 3WU 39 3WV N2 N2 N 0 1 N N N 13.387 87.935 95.040 -6.471 0.814 0.823 N PHE 40 3WV C10 C33 C 0 1 N N S 13.374 86.847 94.075 -6.514 2.270 0.673 CA PHE 41 3WV C11 C35 C 0 1 N N N 14.760 86.634 93.482 -6.446 2.917 2.033 C PHE 42 3WV O4 O8 O 0 1 N N N 15.210 85.525 93.219 -6.371 2.232 3.025 O PHE 43 3WV C12 C34 C 0 1 N N N 12.344 87.116 92.964 -7.816 2.674 -0.020 CB PHE 44 3WV C13 C11 C 0 1 Y N N 10.929 87.272 93.465 -7.828 2.128 -1.425 CG PHE 45 3WV C18 C15 C 0 1 Y N N 10.283 86.227 94.119 -8.354 0.875 -1.675 CD1 PHE 46 3WV C14 C36 C 0 1 Y N N 10.222 88.444 93.234 -7.318 2.884 -2.464 CD2 PHE 47 3WV C17 C38 C 0 1 Y N N 8.958 86.347 94.518 -8.365 0.374 -2.963 CE1 PHE 48 3WV C15 C37 C 0 1 Y N N 8.895 88.561 93.627 -7.329 2.383 -3.753 CE2 PHE 49 3WV C16 C16 C 0 1 Y N N 8.263 87.510 94.269 -7.849 1.127 -4.002 CZ PHE 50 3WV O3 O7 O 0 1 N N N 15.411 87.758 93.295 -6.470 4.255 2.141 OXT PHE 51 3WV H1 H1 H 0 1 N N N 7.360 87.076 109.866 10.271 0.315 0.660 HB1 3WS 52 3WV H2 H2 H 0 1 N N N 7.934 86.703 108.205 11.288 1.309 -0.411 HB2 3WS 53 3WV H3 H3 H 0 1 N N N 8.474 88.207 109.025 10.432 2.063 0.955 HB3 3WS 54 3WV H7 H7 H 0 1 N N N 5.737 89.003 110.213 9.372 3.697 -0.610 H7 3WS 55 3WV H8 H8 H 0 1 N N N 6.886 90.089 109.361 10.228 2.943 -1.977 H8 3WS 56 3WV H9 H9 H 0 1 N N N 5.188 89.954 108.791 8.457 3.112 -2.021 H9 3WS 57 3WV H25 H25 H 0 1 N N N 4.536 87.909 107.632 8.933 -0.393 -1.340 H 3WS 58 3WV H55 H55 H 0 1 N N N 3.802 85.981 108.789 10.228 -0.270 -3.336 H55 3WS 59 3WV H56 H56 H 0 1 N N N 5.392 85.932 109.624 10.422 1.478 -3.063 H56 3WS 60 3WV H57 H57 H 0 1 N N N 4.265 87.299 109.919 11.177 0.314 -1.948 H57 3WS 61 3WV H39 H39 H 0 1 N N N 8.426 89.796 107.775 6.690 1.036 -1.415 H2 VAL 62 3WV H38 H38 H 0 1 N N N 8.101 89.449 104.823 5.733 0.838 1.337 HA VAL 63 3WV H48 H48 H 0 1 N N N 7.779 91.745 105.322 4.672 2.984 -0.557 HB VAL 64 3WV H4 H4 H 0 1 N N N 8.772 91.857 107.580 3.923 2.166 2.285 HG11 VAL 65 3WV H5 H5 H 0 1 N N N 10.403 91.914 106.828 3.327 3.629 1.465 HG12 VAL 66 3WV H6 H6 H 0 1 N N N 9.221 93.231 106.513 2.904 2.020 0.834 HG13 VAL 67 3WV H10 H10 H 0 1 N N N 9.617 92.853 104.125 6.871 3.567 0.430 HG21 VAL 68 3WV H11 H11 H 0 1 N N N 10.577 91.340 104.250 5.572 4.564 1.129 HG22 VAL 69 3WV H12 H12 H 0 1 N N N 9.033 91.351 103.333 6.241 3.197 2.053 HG23 VAL 70 3WV H23 H23 H 0 1 N N N 11.160 87.234 102.064 1.218 -0.268 0.451 H23 3WT 71 3WV H24 H24 H 0 1 N N N 7.883 87.517 104.693 3.260 -3.172 1.086 H24 3WT 72 3WV H29 H29 H 0 1 N N N 10.125 86.460 103.635 2.824 -1.299 -1.281 H29 3WT 73 3WV H30 H30 H 0 1 N N N 9.507 89.524 101.146 0.679 -1.839 -1.558 H30 3WT 74 3WV H31 H31 H 0 1 N N N 8.855 87.858 100.989 0.458 -3.101 -0.323 H31 3WT 75 3WV H40 H40 H 0 1 N N N 6.926 85.305 103.669 5.039 -4.104 -0.594 H40 3WT 76 3WV H41 H41 H 0 1 N N N 8.683 85.013 103.435 4.955 -2.485 -1.330 H41 3WT 77 3WV H42 H42 H 0 1 N N N 7.905 84.130 105.589 6.722 -2.900 0.550 H42 3WT 78 3WV H43 H43 H 0 1 N N N 9.077 85.471 105.823 5.737 -1.420 0.631 H43 3WT 79 3WV H44 H44 H 0 1 N N N 7.320 85.762 106.057 5.333 -2.815 1.660 H44 3WT 80 3WV H45 H45 H 0 1 N N N 6.081 87.207 103.101 3.024 -4.834 -0.932 H45 3WT 81 3WV H46 H46 H 0 1 N N N 7.013 88.734 102.940 1.554 -4.102 -0.247 H46 3WT 82 3WV H47 H47 H 0 1 N N N 7.275 87.394 101.773 2.249 -3.459 -1.754 H47 3WT 83 3WV H49 H49 H 0 1 N N N 11.673 87.480 106.435 3.289 0.214 2.320 H49 3WT 84 3WV H50 H50 H 0 1 N N N 10.738 86.126 105.713 3.631 -1.532 2.286 H50 3WT 85 3WV H51 H51 H 0 1 N N N 12.062 86.902 104.779 4.965 -0.361 2.152 H51 3WT 86 3WV H52 H52 H 0 1 N N N 13.321 89.703 103.016 0.519 -1.786 3.544 H52 3WT 87 3WV H53 H53 H 0 1 N N N 12.973 87.970 103.333 0.708 -0.241 2.680 H53 3WT 88 3WV H54 H54 H 0 1 N N N 13.004 88.586 101.646 -0.529 -1.409 2.155 H54 3WT 89 3WV H13 H13 H 0 1 N N N 10.157 91.758 97.309 -3.619 -3.985 -2.984 H13 3WU 90 3WV H14 H14 H 0 1 N N N 8.774 90.786 96.702 -3.183 -2.286 -3.367 H14 3WU 91 3WV H16 H16 H 0 1 N N N 15.655 89.987 98.140 -6.685 -1.249 2.675 H16 3WU 92 3WV H17 H17 H 0 1 N N N 15.429 88.219 98.364 -5.793 -2.784 2.556 H17 3WU 93 3WV H18 H18 H 0 1 N N N 16.136 88.847 96.837 -4.992 -1.339 3.217 H18 3WU 94 3WV H19 H19 H 0 1 N N N 14.036 89.911 96.241 -5.896 -1.778 0.337 H19 3WU 95 3WV H20 H20 H 0 1 N N N 13.456 92.883 98.091 -3.647 -2.867 3.253 H20 3WU 96 3WV H21 H21 H 0 1 N N N 14.293 91.676 97.058 -3.184 -4.501 2.721 H21 3WU 97 3WV H22 H22 H 0 1 N N N 12.536 91.982 96.839 -2.076 -3.132 2.459 H22 3WU 98 3WV H32 H32 H 0 1 N N N 11.544 88.084 97.374 -3.535 -0.584 -0.889 H32 3WU 99 3WV H33 H33 H 0 1 N N N 10.142 89.071 95.956 -5.103 -1.948 -1.948 H33 3WU 100 3WV H34 H34 H 0 1 N N N 11.374 90.378 95.907 -4.699 -3.364 -0.923 H34 3WU 101 3WV H35 H35 H 0 1 N N N 9.662 90.990 99.406 -1.996 -4.124 -1.217 H35 3WU 102 3WV H36 H36 H 0 1 N N N 8.468 89.817 98.753 -1.129 -3.103 -2.405 H36 3WU 103 3WV H37 H37 H 0 1 N N N 13.113 88.931 98.905 -3.131 -1.235 1.498 H37 3WU 104 3WV H15 H15 H 0 1 N N N 13.143 88.851 94.723 -7.296 0.305 0.850 H PHE 105 3WV H58 H58 H 0 1 N N N 13.079 85.920 94.589 -5.665 2.599 0.072 HA PHE 106 3WV H59 H59 H 0 1 N N N 12.370 86.274 92.257 -8.663 2.269 0.534 HB2 PHE 107 3WV H60 H60 H 0 1 N N N 12.631 88.041 92.443 -7.889 3.761 -0.052 HB3 PHE 108 3WV H27 H27 H 0 1 N N N 10.819 85.311 94.319 -8.756 0.286 -0.863 HD1 PHE 109 3WV H61 H61 H 0 1 N N N 10.709 89.274 92.743 -6.911 3.865 -2.269 HD2 PHE 110 3WV H63 H63 H 0 1 N N N 8.471 85.527 95.025 -8.775 -0.605 -3.159 HE1 PHE 111 3WV H62 H62 H 0 1 N N N 8.354 89.475 93.431 -6.930 2.974 -4.564 HE2 PHE 112 3WV H28 H28 H 0 1 N N N 7.231 87.601 94.573 -7.858 0.736 -5.008 HZ PHE 113 3WV H64 H64 H 0 1 N N N 16.268 87.571 92.931 -6.425 4.624 3.034 HXT PHE 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 3WV C12 C13 SING N N 1 3WV C12 C10 SING N N 2 3WV O4 C11 DOUB N N 3 3WV C14 C13 DOUB Y N 4 3WV C14 C15 SING Y N 5 3WV O3 C11 SING N N 6 3WV C13 C18 SING Y N 7 3WV C11 C10 SING N N 8 3WV C15 C16 DOUB Y N 9 3WV C10 N2 SING N N 10 3WV C18 C17 DOUB Y N 11 3WV C16 C17 SING Y N 12 3WV N2 C8 SING N N 13 3WV C8 O2 DOUB N N 14 3WV C8 C6 SING N N 15 3WV C3 C4 SING N N 16 3WV C3 C2 SING N N 17 3WV C6 C7 SING N N 18 3WV C6 C5 SING N N 19 3WV C4 C1 SING N N 20 3WV C9 O1 SING N N 21 3WV C2 C5 SING N N 22 3WV C2 N1 SING N N 23 3WV C5 O1 SING N N 24 3WV C1 N1 SING N N 25 3WV N1 C27 SING N N 26 3WV O6 C27 DOUB N N 27 3WV C27 C26 SING N N 28 3WV C26 C20 SING N N 29 3WV C20 O5 SING N N 30 3WV C20 C19 SING N N 31 3WV C28 O5 SING N N 32 3WV C22 C21 SING N N 33 3WV C19 C21 SING N N 34 3WV C19 N3 SING N N 35 3WV C21 C23 SING N N 36 3WV C23 C24 SING N N 37 3WV C32 C31 SING N N 38 3WV N3 C25 SING N N 39 3WV N3 C29 SING N N 40 3WV C31 C30 SING N N 41 3WV C31 C33 SING N N 42 3WV C30 C29 SING N N 43 3WV C30 N4 SING N N 44 3WV C29 O7 DOUB N N 45 3WV O8 C35 DOUB N N 46 3WV N4 C35 SING N N 47 3WV C35 C34 SING N N 48 3WV N5 C34 SING N N 49 3WV N5 C38 SING N N 50 3WV C34 C36 SING N N 51 3WV C34 C37 SING N N 52 3WV C36 H1 SING N N 53 3WV C36 H2 SING N N 54 3WV C36 H3 SING N N 55 3WV C33 H4 SING N N 56 3WV C33 H5 SING N N 57 3WV C33 H6 SING N N 58 3WV C37 H7 SING N N 59 3WV C37 H8 SING N N 60 3WV C37 H9 SING N N 61 3WV C32 H10 SING N N 62 3WV C32 H11 SING N N 63 3WV C32 H12 SING N N 64 3WV C4 H13 SING N N 65 3WV C4 H14 SING N N 66 3WV N2 H15 SING N N 67 3WV C7 H16 SING N N 68 3WV C7 H17 SING N N 69 3WV C7 H18 SING N N 70 3WV C6 H19 SING N N 71 3WV C9 H20 SING N N 72 3WV C9 H21 SING N N 73 3WV C9 H22 SING N N 74 3WV C20 H23 SING N N 75 3WV C21 H24 SING N N 76 3WV N5 H25 SING N N 77 3WV C18 H27 SING N N 78 3WV C16 H28 SING N N 79 3WV C19 H29 SING N N 80 3WV C26 H30 SING N N 81 3WV C26 H31 SING N N 82 3WV C2 H32 SING N N 83 3WV C3 H33 SING N N 84 3WV C3 H34 SING N N 85 3WV C1 H35 SING N N 86 3WV C1 H36 SING N N 87 3WV C5 H37 SING N N 88 3WV C30 H38 SING N N 89 3WV N4 H39 SING N N 90 3WV C23 H40 SING N N 91 3WV C23 H41 SING N N 92 3WV C24 H42 SING N N 93 3WV C24 H43 SING N N 94 3WV C24 H44 SING N N 95 3WV C22 H45 SING N N 96 3WV C22 H46 SING N N 97 3WV C22 H47 SING N N 98 3WV C31 H48 SING N N 99 3WV C25 H49 SING N N 100 3WV C25 H50 SING N N 101 3WV C25 H51 SING N N 102 3WV C28 H52 SING N N 103 3WV C28 H53 SING N N 104 3WV C28 H54 SING N N 105 3WV C38 H55 SING N N 106 3WV C38 H56 SING N N 107 3WV C38 H57 SING N N 108 3WV C10 H58 SING N N 109 3WV C12 H59 SING N N 110 3WV C12 H60 SING N N 111 3WV C14 H61 SING N N 112 3WV C15 H62 SING N N 113 3WV C17 H63 SING N N 114 3WV O3 H64 SING N N 115 # 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 3WV 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)C(NC)(C)C)C(C)C)C)C(C)CC" 3WV InChI InChI 1.03 ;InChI=1S/C38H63N5O8/c1-12-24(4)32(42(9)35(46)31(23(2)3)41-37(49)38(6,7)39-8)29(50-10)22-30(44)43-20-16-19-28(43)33(51-11)25(5)34(45)40-27(36(47)48)21-26-17-14-13-15-18-26/h13-15,17-18,23-25,27-29,31-33,39H,12,16,19-22H2,1-11H3,(H,40,45)(H,41,49)(H,47,48)/t24-,25+,27-,28-,29+,31-,32-,33+/m0/s1 ; 3WV InChIKey InChI 1.03 ZNENPPNSQVNMCG-BZXSYZDRSA-N 3WV 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(C)(C)NC)C(C)C" 3WV 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(C)(C)NC)C(C)C" 3WV 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(C)(C)NC" 3WV 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)C(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 3WV "SYSTEMATIC NAME" ACDLabs 12.01 "N,2-dimethyl-L-alanyl-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" 3WV "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-[[2-methyl-2-(methylamino)propanoyl]amino]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 3WV "Create component" 2014-12-01 RCSB 3WV "Initial release" 2015-03-25 RCSB #