data_8VO # _chem_comp.id 8VO _chem_comp.name "(4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H45 N5 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-04 _chem_comp.pdbx_modified_date 2018-07-06 _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 719.913 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8VO _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 5YIC _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 8VO C36 C1 C 0 1 Y N N -24.544 16.800 -7.755 1.353 2.260 -0.083 C36 8VO 1 8VO C35 C2 C 0 1 N N R -25.157 21.121 -8.517 3.627 -0.610 -0.679 C35 8VO 2 8VO C38 C3 C 0 1 N N N -25.545 22.535 -8.935 3.893 -1.998 -1.265 C38 8VO 3 8VO C34 C4 C 0 1 N N N -25.268 20.130 -9.673 2.176 -0.502 -0.285 C34 8VO 4 8VO C33 C5 C 0 1 Y N N -24.885 16.261 -9.125 0.138 1.673 0.219 C33 8VO 5 8VO C32 C6 C 0 1 Y N N -21.806 11.787 -13.010 -7.244 3.295 -2.750 C32 8VO 6 8VO C31 C7 C 0 1 Y N N -22.311 13.109 -12.462 -6.063 2.577 -2.728 C31 8VO 7 8VO C23 C8 C 0 1 N N N -23.116 12.259 -16.815 -8.473 2.365 0.785 C23 8VO 8 8VO C24 C9 C 0 1 Y N N -22.768 12.361 -15.390 -7.738 2.550 -0.525 C24 8VO 9 8VO C25 C10 C 0 1 N N N -27.398 17.277 -12.454 -2.491 -1.327 -1.364 C25 8VO 10 8VO C21 C11 C 0 1 N N N -26.642 17.606 -17.333 -4.284 -1.812 2.811 C21 8VO 11 8VO C14 C12 C 0 1 N N R -26.513 16.895 -14.809 -4.199 -1.967 0.282 C14 8VO 12 8VO C15 C13 C 0 1 N N N -27.036 17.988 -15.900 -4.352 -2.751 1.605 C15 8VO 13 8VO C16 C14 C 0 1 N N S -23.925 14.364 -15.949 -6.427 1.099 0.816 C16 8VO 14 8VO S01 S1 S 0 1 N N N -26.286 19.443 -15.386 -2.880 -3.856 1.543 S01 8VO 15 8VO S02 S2 S 0 1 N N N -27.325 22.635 -9.271 5.639 -2.129 -1.739 S02 8VO 16 8VO O03 O1 O 0 1 N N N -25.481 12.677 -16.755 -8.566 -0.066 1.058 O03 8VO 17 8VO O04 O2 O 0 1 N N N -24.167 16.985 -14.959 -3.849 0.344 0.601 O04 8VO 18 8VO O05 O3 O 0 1 N N N -28.604 17.870 -10.462 -0.968 -0.726 -3.116 O05 8VO 19 8VO O06 O4 O 0 1 N N N -27.895 16.195 -12.444 -3.339 -0.770 -2.028 O06 8VO 20 8VO O07 O5 O 0 1 N N N -24.750 20.319 -10.733 1.876 -0.278 0.868 O07 8VO 21 8VO O08 O6 O 0 1 N N N -24.016 20.190 -6.044 6.174 0.269 -0.746 O08 8VO 22 8VO N09 N1 N 0 1 N N N -26.650 17.682 -13.598 -2.831 -1.941 -0.213 N09 8VO 23 8VO N10 N2 N 0 1 N N N -25.129 15.025 -15.552 -5.978 -0.278 0.598 N10 8VO 24 8VO N11 N3 N 0 1 N N N -26.036 18.931 -9.427 1.212 -0.653 -1.215 N11 8VO 25 8VO N12 N4 N 0 1 N N N -23.774 21.238 -8.068 4.470 -0.409 0.502 N12 8VO 26 8VO N13 N5 N 0 1 N N N -19.123 15.982 -4.538 11.703 2.117 -0.043 N13 8VO 27 8VO C17 C15 C 0 1 N N N -25.918 19.138 -13.962 -1.844 -2.635 0.637 C17 8VO 28 8VO C18 C16 C 0 1 N N N -25.177 16.368 -15.070 -4.661 -0.551 0.505 C18 8VO 29 8VO C19 C17 C 0 1 N N R -24.289 13.264 -16.995 -7.844 1.110 1.428 C19 8VO 30 8VO C20 C18 C 0 1 N N N -28.574 18.088 -15.721 -5.649 -3.562 1.617 C20 8VO 31 8VO C22 C19 C 0 1 Y N N -23.267 13.653 -14.853 -6.562 1.823 -0.507 C22 8VO 32 8VO C26 C20 C 0 1 N N S -27.482 18.177 -11.243 -1.056 -1.334 -1.825 C26 8VO 33 8VO C27 C21 C 0 1 N N S -26.198 17.899 -10.433 -0.198 -0.547 -0.832 C27 8VO 34 8VO C28 C22 C 0 1 Y N N -23.051 14.045 -13.389 -5.723 1.843 -1.609 C28 8VO 35 8VO C29 C23 C 0 1 Y N N -22.027 11.405 -14.456 -8.079 3.281 -1.650 C29 8VO 36 8VO C30 C24 C 0 1 N N N -26.250 16.536 -9.714 -0.621 0.923 -0.845 C30 8VO 37 8VO C37 C25 C 0 1 Y N N -23.876 15.462 -9.915 -0.380 1.775 1.496 C37 8VO 38 8VO C39 C26 C 0 1 Y N N -23.173 16.545 -7.162 2.049 2.948 0.893 C39 8VO 39 8VO C40 C27 C 0 1 Y N N -22.508 15.201 -9.313 0.317 2.463 2.472 C40 8VO 40 8VO C41 C28 C 0 1 Y N N -22.166 15.749 -7.943 1.529 3.055 2.169 C41 8VO 41 8VO C42 C29 C 0 1 N N N -23.296 20.753 -6.792 5.734 0.036 0.360 C42 8VO 42 8VO C43 C30 C 0 1 N N N -21.820 20.982 -6.426 6.601 0.243 1.575 C43 8VO 43 8VO C44 C31 C 0 1 N N N -28.154 22.730 -7.670 5.757 -3.814 -2.401 C44 8VO 44 8VO C45 C32 C 0 1 Y N N -21.134 19.708 -5.956 7.957 0.741 1.145 C45 8VO 45 8VO C46 C33 C 0 1 Y N N -20.040 19.079 -6.810 8.965 -0.162 0.858 C46 8VO 46 8VO C47 C34 C 0 1 Y N N -21.536 19.088 -4.628 8.189 2.100 1.032 C47 8VO 47 8VO C48 C35 C 0 1 Y N N -19.350 17.804 -6.341 10.208 0.291 0.464 C48 8VO 48 8VO C49 C36 C 0 1 Y N N -20.847 17.826 -4.153 9.431 2.559 0.638 C49 8VO 49 8VO C50 C37 C 0 1 Y N N -19.762 17.184 -5.010 10.447 1.655 0.355 C50 8VO 50 8VO H1 H1 H 0 1 N N N -25.277 17.366 -7.199 1.760 2.177 -1.080 H1 8VO 51 8VO H2 H2 H 0 1 N N N -25.803 20.793 -7.689 3.859 0.150 -1.425 H2 8VO 52 8VO H3 H3 H 0 1 N N N -24.989 22.809 -9.844 3.661 -2.758 -0.519 H3 8VO 53 8VO H4 H4 H 0 1 N N N -25.290 23.234 -8.125 3.266 -2.148 -2.144 H4 8VO 54 8VO H5 H5 H 0 1 N N N -21.280 11.108 -12.356 -7.511 3.870 -3.624 H5 8VO 55 8VO H6 H6 H 0 1 N N N -22.145 13.376 -11.429 -5.406 2.590 -3.586 H6 8VO 56 8VO H7 H7 H 0 1 N N N -23.436 11.237 -17.066 -8.326 3.233 1.428 H7 8VO 57 8VO H8 H8 H 0 1 N N N -22.261 12.541 -17.446 -9.536 2.206 0.603 H8 8VO 58 8VO H9 H9 H 0 1 N N N -25.546 17.548 -17.409 -4.335 -2.396 3.730 H9 8VO 59 8VO H10 H10 H 0 1 N N N -27.079 16.629 -17.585 -3.346 -1.256 2.786 H10 8VO 60 8VO H11 H11 H 0 1 N N N -27.018 18.367 -18.032 -5.121 -1.115 2.777 H11 8VO 61 8VO H12 H12 H 0 1 N N N -27.239 16.068 -14.797 -4.836 -2.428 -0.473 H12 8VO 62 8VO H13 H13 H 0 1 N N N -23.226 15.076 -16.412 -5.729 1.626 1.465 H13 8VO 63 8VO H14 H14 H 0 1 N N N -26.177 13.313 -16.872 -9.489 -0.068 1.347 H14 8VO 64 8VO H15 H15 H 0 1 N N N -28.986 17.054 -10.763 -1.272 0.191 -3.140 H15 8VO 65 8VO H16 H16 H 0 1 N N N -25.988 14.517 -15.616 -6.628 -0.994 0.521 H16 8VO 66 8VO H17 H17 H 0 1 N N N -26.470 18.809 -8.534 1.452 -0.832 -2.138 H17 8VO 67 8VO H18 H18 H 0 1 N N N -23.117 21.680 -8.679 4.118 -0.596 1.387 H18 8VO 68 8VO H19 H19 H 0 1 N N N -19.515 15.720 -3.656 12.411 1.484 -0.243 H19 8VO 69 8VO H20 H20 H 0 1 N N N -19.268 15.246 -5.199 11.869 3.069 -0.118 H20 8VO 70 8VO H21 H21 H 0 1 N N N -24.826 19.053 -13.859 -1.372 -1.937 1.329 H21 8VO 71 8VO H22 H22 H 0 1 N N N -26.288 19.929 -13.294 -1.095 -3.140 0.026 H22 8VO 72 8VO H23 H23 H 0 1 N N N -24.238 13.699 -18.004 -7.800 1.211 2.512 H23 8VO 73 8VO H24 H24 H 0 1 N N N -28.806 18.363 -14.681 -6.502 -2.885 1.569 H24 8VO 74 8VO H25 H25 H 0 1 N N N -28.973 18.855 -16.401 -5.668 -4.231 0.757 H25 8VO 75 8VO H26 H26 H 0 1 N N N -29.034 17.116 -15.954 -5.702 -4.149 2.534 H26 8VO 76 8VO H27 H27 H 0 1 N N N -27.491 19.230 -11.562 -0.697 -2.361 -1.882 H27 8VO 77 8VO H28 H28 H 0 1 N N N -25.339 17.904 -11.120 -0.334 -0.956 0.169 H28 8VO 78 8VO H29 H29 H 0 1 N N N -23.426 14.988 -13.020 -4.800 1.282 -1.592 H29 8VO 79 8VO H30 H30 H 0 1 N N N -21.662 10.459 -14.828 -8.997 3.850 -1.664 H30 8VO 80 8VO H31 H31 H 0 1 N N N -27.002 16.566 -8.912 -1.690 0.995 -0.647 H31 8VO 81 8VO H32 H32 H 0 1 N N N -26.512 15.745 -10.433 -0.402 1.356 -1.821 H32 8VO 82 8VO H33 H33 H 0 1 N N N -24.125 15.082 -10.895 -1.329 1.317 1.732 H33 8VO 83 8VO H34 H34 H 0 1 N N N -22.922 16.932 -6.186 3.001 3.403 0.658 H34 8VO 84 8VO H35 H35 H 0 1 N N N -21.778 14.624 -9.861 -0.088 2.543 3.470 H35 8VO 85 8VO H36 H36 H 0 1 N N N -21.188 15.566 -7.523 2.073 3.592 2.931 H36 8VO 86 8VO H37 H37 H 0 1 N N N -21.291 21.361 -7.313 6.136 0.978 2.232 H37 8VO 87 8VO H38 H38 H 0 1 N N N -21.768 21.729 -5.620 6.713 -0.701 2.107 H38 8VO 88 8VO H39 H39 H 0 1 N N N -29.242 22.793 -7.823 5.479 -4.529 -1.626 H39 8VO 89 8VO H40 H40 H 0 1 N N N -27.918 21.832 -7.081 5.083 -3.919 -3.251 H40 8VO 90 8VO H41 H41 H 0 1 N N N -27.808 23.624 -7.130 6.781 -4.008 -2.722 H41 8VO 91 8VO H42 H42 H 0 1 N N N -19.754 19.536 -7.746 8.778 -1.222 0.943 H42 8VO 92 8VO H43 H43 H 0 1 N N N -22.308 19.545 -4.027 7.399 2.802 1.253 H43 8VO 93 8VO H44 H44 H 0 1 N N N -18.579 17.346 -6.943 10.995 -0.415 0.241 H44 8VO 94 8VO H45 H45 H 0 1 N N N -21.124 17.381 -3.208 9.611 3.621 0.551 H45 8VO 95 # 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 8VO C21 C15 SING N N 1 8VO C19 C23 SING N N 2 8VO C19 O03 SING N N 3 8VO C19 C16 SING N N 4 8VO C23 C24 SING N N 5 8VO C16 N10 SING N N 6 8VO C16 C22 SING N N 7 8VO C15 C20 SING N N 8 8VO C15 S01 SING N N 9 8VO C15 C14 SING N N 10 8VO N10 C18 SING N N 11 8VO C24 C22 SING Y N 12 8VO C24 C29 DOUB Y N 13 8VO S01 C17 SING N N 14 8VO C18 O04 DOUB N N 15 8VO C18 C14 SING N N 16 8VO C22 C28 DOUB Y N 17 8VO C14 N09 SING N N 18 8VO C29 C32 SING Y N 19 8VO C17 N09 SING N N 20 8VO N09 C25 SING N N 21 8VO C28 C31 SING Y N 22 8VO C32 C31 DOUB Y N 23 8VO C25 O06 DOUB N N 24 8VO C25 C26 SING N N 25 8VO C26 O05 SING N N 26 8VO C26 C27 SING N N 27 8VO O07 C34 DOUB N N 28 8VO C27 C30 SING N N 29 8VO C27 N11 SING N N 30 8VO C37 C40 DOUB Y N 31 8VO C37 C33 SING Y N 32 8VO C30 C33 SING N N 33 8VO C34 N11 SING N N 34 8VO C34 C35 SING N N 35 8VO C40 C41 SING Y N 36 8VO S02 C38 SING N N 37 8VO S02 C44 SING N N 38 8VO C33 C36 DOUB Y N 39 8VO C38 C35 SING N N 40 8VO C35 N12 SING N N 41 8VO N12 C42 SING N N 42 8VO C41 C39 DOUB Y N 43 8VO C36 C39 SING Y N 44 8VO C46 C48 DOUB Y N 45 8VO C46 C45 SING Y N 46 8VO C42 C43 SING N N 47 8VO C42 O08 DOUB N N 48 8VO C43 C45 SING N N 49 8VO C48 C50 SING Y N 50 8VO C45 C47 DOUB Y N 51 8VO C50 N13 SING N N 52 8VO C50 C49 DOUB Y N 53 8VO C47 C49 SING Y N 54 8VO C36 H1 SING N N 55 8VO C35 H2 SING N N 56 8VO C38 H3 SING N N 57 8VO C38 H4 SING N N 58 8VO C32 H5 SING N N 59 8VO C31 H6 SING N N 60 8VO C23 H7 SING N N 61 8VO C23 H8 SING N N 62 8VO C21 H9 SING N N 63 8VO C21 H10 SING N N 64 8VO C21 H11 SING N N 65 8VO C14 H12 SING N N 66 8VO C16 H13 SING N N 67 8VO O03 H14 SING N N 68 8VO O05 H15 SING N N 69 8VO N10 H16 SING N N 70 8VO N11 H17 SING N N 71 8VO N12 H18 SING N N 72 8VO N13 H19 SING N N 73 8VO N13 H20 SING N N 74 8VO C17 H21 SING N N 75 8VO C17 H22 SING N N 76 8VO C19 H23 SING N N 77 8VO C20 H24 SING N N 78 8VO C20 H25 SING N N 79 8VO C20 H26 SING N N 80 8VO C26 H27 SING N N 81 8VO C27 H28 SING N N 82 8VO C28 H29 SING N N 83 8VO C29 H30 SING N N 84 8VO C30 H31 SING N N 85 8VO C30 H32 SING N N 86 8VO C37 H33 SING N N 87 8VO C39 H34 SING N N 88 8VO C40 H35 SING N N 89 8VO C41 H36 SING N N 90 8VO C43 H37 SING N N 91 8VO C43 H38 SING N N 92 8VO C44 H39 SING N N 93 8VO C44 H40 SING N N 94 8VO C44 H41 SING N N 95 8VO C46 H42 SING N N 96 8VO C47 H43 SING N N 97 8VO C48 H44 SING N N 98 8VO C49 H45 SING N N 99 # 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 8VO InChI InChI 1.03 ;InChI=1S/C37H45N5O6S2/c1-37(2)33(35(47)41-31-26-12-8-7-11-24(26)19-29(31)43)42(21-50-37)36(48)32(45)27(17-22-9-5-4-6-10-22)40-34(46)28(20-49-3)39-30(44)18-23-13-15-25(38)16-14-23/h4-16,27-29,31-33,43,45H,17-21,38H2,1-3H3,(H,39,44)(H,40,46)(H,41,47)/t27-,28-,29+,31-,32-,33+/m0/s1 ; 8VO InChIKey InChI 1.03 RYWMWBDZOSPVOM-ACUZRORGSA-N 8VO SMILES_CANONICAL CACTVS 3.385 "CSC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45" 8VO SMILES CACTVS 3.385 "CSC[CH](NC(=O)Cc1ccc(N)cc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45" 8VO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)Cc3ccc(cc3)N)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C" 8VO SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccc(cc3)N)O)C(=O)NC4c5ccccc5CC4O)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 8VO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{R})-3-[(2~{S},3~{S})-3-[[(2~{R})-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8VO "Create component" 2017-10-04 PDBJ 8VO "Initial release" 2018-07-11 RCSB #