data_6OY # _chem_comp.id 6OY _chem_comp.name "ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H43 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-25 _chem_comp.pdbx_modified_date 2016-06-17 _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 609.713 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6OY _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 5FX6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6OY C C C 0 1 N N N 18.663 2.184 7.108 -9.550 1.807 1.110 C 6OY 1 6OY N N N 0 1 N N N 14.646 -4.821 5.377 -1.991 -4.847 -2.136 N 6OY 2 6OY O O O 0 1 N N N 17.259 1.724 9.043 -7.432 0.632 0.851 O 6OY 3 6OY C1 C1 C 0 1 N N N 17.929 2.774 8.262 -8.749 0.551 1.459 C1 6OY 4 6OY N1 N1 N 0 1 N N N 15.301 -2.308 9.930 -2.296 -0.561 0.839 N1 6OY 5 6OY O1 O1 O 0 1 N N N 15.603 1.564 7.543 -6.957 -1.338 1.733 O1 6OY 6 6OY C2 C2 C 0 1 N N N 16.036 1.375 8.655 -6.599 -0.398 1.062 C2 6OY 7 6OY N2 N2 N 0 1 N N N 17.762 -4.565 11.175 0.935 1.058 0.153 N2 6OY 8 6OY O2 O2 O 0 1 N N N 12.676 -4.621 6.542 -3.500 -3.177 -2.413 O2 6OY 9 6OY C3 C3 C 0 1 N N N 15.256 0.777 9.793 -5.216 -0.384 0.463 C3 6OY 10 6OY N3 N3 N 0 1 N N N 17.859 -7.873 9.751 4.188 -0.459 0.079 N3 6OY 11 6OY O3 O3 O 0 1 N N N 17.511 -2.350 9.387 -0.968 -0.450 -0.935 O3 6OY 12 6OY C4 C4 C 0 1 N N N 14.185 -0.204 9.311 -4.478 -1.666 0.854 C4 6OY 13 6OY N4 N4 N 0 1 Y N N 16.120 -9.934 9.374 6.352 -1.893 1.474 N4 6OY 14 6OY O4 O4 O 0 1 N N N 16.416 -5.576 9.678 1.531 -1.064 0.414 O4 6OY 15 6OY C5 C5 C 0 1 N N R 14.853 -1.490 8.808 -3.074 -1.652 0.246 C5 6OY 16 6OY O5 O5 O 0 1 N N N 18.816 -8.997 11.488 5.766 0.956 -0.584 O5 6OY 17 6OY C6 C6 C 0 1 N N N 13.984 -2.327 7.881 -2.381 -2.986 0.531 C6 6OY 18 6OY O6 O6 O 0 1 Y N N 15.397 -11.160 9.459 7.398 -2.281 1.939 O6 6OY 19 6OY C7 C7 C 0 1 N N S 14.729 -3.580 7.348 -3.109 -4.108 -0.213 C7 6OY 20 6OY C8 C8 C 0 1 N N N 16.027 -3.332 6.546 -2.479 -5.479 0.125 C8 6OY 21 6OY C9 C9 C 0 1 N N N 16.062 -4.500 5.540 -1.465 -5.653 -1.027 C9 6OY 22 6OY C10 C10 C 0 1 N N N 13.877 -4.383 6.381 -2.912 -3.967 -1.707 C10 6OY 23 6OY C11 C11 C 0 1 N N N 16.579 -2.652 10.148 -1.229 -0.062 0.184 C11 6OY 24 6OY C12 C12 C 0 1 N N S 16.789 -3.491 11.406 -0.360 0.978 0.844 C12 6OY 25 6OY C13 C13 C 0 1 N N N 17.434 -2.661 12.518 -1.026 2.366 0.730 C13 6OY 26 6OY C14 C14 C 0 1 N N S 18.949 -2.895 12.313 -0.321 2.990 -0.503 C14 6OY 27 6OY C15 C15 C 0 1 N N N 18.990 -4.392 11.974 1.116 2.429 -0.357 C15 6OY 28 6OY C16 C16 C 0 1 N N N 17.467 -5.553 10.307 1.815 0.046 0.015 C16 6OY 29 6OY C17 C17 C 0 1 N N S 18.532 -6.621 10.064 3.153 0.294 -0.633 C17 6OY 30 6OY C18 C18 C 0 1 N N N 19.553 -6.163 9.000 3.104 -0.162 -2.093 C18 6OY 31 6OY C19 C19 C 0 1 N N N 20.762 -7.101 8.925 2.074 0.674 -2.854 C19 6OY 32 6OY C20 C20 C 0 1 N N N 18.938 -5.924 7.636 4.482 0.022 -2.731 C20 6OY 33 6OY C21 C21 C 0 1 N N N 18.000 -8.936 10.558 5.470 -0.043 0.041 C21 6OY 34 6OY C22 C22 C 0 1 Y N N 17.098 -10.074 10.258 6.518 -0.805 0.763 C22 6OY 35 6OY C23 C23 C 0 1 Y N N 17.012 -11.285 10.953 7.907 -0.503 0.822 C23 6OY 36 6OY C24 C24 C 0 1 Y N N 15.986 -11.940 10.392 8.422 -1.488 1.594 C24 6OY 37 6OY C25 C25 C 0 1 N N N 15.341 -13.254 10.645 9.866 -1.659 1.989 C25 6OY 38 6OY C26 C26 C 0 1 Y N N 19.695 -2.464 13.562 -0.324 4.494 -0.424 C26 6OY 39 6OY C27 C27 C 0 1 Y N N 20.400 -1.263 13.570 -0.939 5.238 -1.413 C27 6OY 40 6OY C28 C28 C 0 1 Y N N 21.080 -0.851 14.711 -0.942 6.618 -1.340 C28 6OY 41 6OY C29 C29 C 0 1 Y N N 21.015 -1.594 15.871 -0.330 7.255 -0.277 C29 6OY 42 6OY C30 C30 C 0 1 Y N N 20.284 -2.771 15.889 0.284 6.512 0.713 C30 6OY 43 6OY C31 C31 C 0 1 Y N N 19.646 -3.210 14.737 0.283 5.131 0.642 C31 6OY 44 6OY H H H 0 1 N N N 19.156 2.985 6.538 -9.653 1.883 0.027 H 6OY 45 6OY HA HA H 0 1 N N N 19.421 1.478 7.478 -10.538 1.746 1.566 HA 6OY 46 6OY HB HB H 0 1 N N N 17.954 1.653 6.456 -9.029 2.687 1.487 HB 6OY 47 6OY HN HN H 0 1 N N N 14.285 -5.321 4.590 -1.707 -4.936 -3.059 HN 6OY 48 6OY H1 H1 H 0 1 N N N 18.642 3.306 8.909 -8.645 0.475 2.541 H1 6OY 49 6OY H1A H1A H 0 1 N N N 17.175 3.482 7.887 -9.269 -0.329 1.081 H1A 6OY 50 6OY HN1 HN1 H 0 1 N N N 14.612 -2.633 10.578 -2.550 -0.199 1.702 HN1 6OY 51 6OY H3 H3 H 0 1 N N N 15.952 0.243 10.457 -5.291 -0.325 -0.622 H3 6OY 52 6OY H3A H3A H 0 1 N N N 14.767 1.589 10.351 -4.667 0.479 0.838 H3A 6OY 53 6OY HN3 HN3 H 0 1 N N N 17.290 -7.941 8.932 3.951 -1.256 0.578 HN3 6OY 54 6OY H4 H4 H 0 1 N N N 13.508 -0.445 10.144 -4.403 -1.726 1.940 H4 6OY 55 6OY H4A H4A H 0 1 N N N 13.611 0.254 8.492 -5.028 -2.530 0.479 H4A 6OY 56 6OY H5 H5 H 0 1 N N N 15.741 -1.188 8.234 -3.147 -1.503 -0.832 H5 6OY 57 6OY H6 H6 H 0 1 N N N 13.091 -2.655 8.433 -1.346 -2.938 0.193 H6 6OY 58 6OY H6A H6A H 0 1 N N N 13.679 -1.706 7.026 -2.405 -3.186 1.602 H6A 6OY 59 6OY H7 H7 H 0 1 N N N 14.976 -4.220 8.208 -4.170 -4.104 0.036 H7 6OY 60 6OY H8 H8 H 0 1 N N N 15.987 -2.365 6.023 -1.972 -5.448 1.089 H8 6OY 61 6OY H8A H8A H 0 1 N N N 16.907 -3.356 7.206 -3.230 -6.269 0.107 H8A 6OY 62 6OY H9 H9 H 0 1 N N N 16.620 -5.357 5.946 -1.403 -6.701 -1.319 H9 6OY 63 6OY H9A H9A H 0 1 N N N 16.511 -4.189 4.585 -0.484 -5.285 -0.726 H9A 6OY 64 6OY H12 H12 H 0 1 N N N 15.828 -3.900 11.751 -0.207 0.722 1.892 H12 6OY 65 6OY H13 H13 H 0 1 N N N 17.183 -1.596 12.409 -2.097 2.267 0.554 H13 6OY 66 6OY H13A H13A H 0 0 N N N 17.112 -3.014 13.509 -0.834 2.959 1.625 H13A 6OY 67 6OY H14 H14 H 0 1 N N N 19.297 -2.310 11.449 -0.782 2.648 -1.430 H14 6OY 68 6OY H15 H15 H 0 1 N N N 18.963 -5.008 12.885 1.686 3.027 0.354 H15 6OY 69 6OY H15A H15A H 0 0 N N N 19.886 -4.644 11.388 1.616 2.410 -1.326 H15A 6OY 70 6OY H17 H17 H 0 1 N N N 19.084 -6.754 11.006 3.385 1.358 -0.593 H17 6OY 71 6OY H18 H18 H 0 1 N N N 19.937 -5.191 9.343 2.821 -1.214 -2.136 H18 6OY 72 6OY H19 H19 H 0 1 N N N 21.461 -6.738 8.157 2.399 1.714 -2.883 H19 6OY 73 6OY H19A H19A H 0 0 N N N 21.269 -7.124 9.901 1.979 0.296 -3.872 H19A 6OY 74 6OY H19B H19B H 0 0 N N N 20.424 -8.115 8.663 1.109 0.609 -2.351 H19B 6OY 75 6OY H20 H20 H 0 1 N N N 19.720 -5.602 6.932 5.216 -0.574 -2.189 H20 6OY 76 6OY H20A H20A H 0 0 N N N 18.479 -6.855 7.273 4.448 -0.303 -3.771 H20A 6OY 77 6OY H20B H20B H 0 0 N N N 18.169 -5.142 7.713 4.765 1.074 -2.688 H20B 6OY 78 6OY H23 H23 H 0 1 N N N 17.638 -11.620 11.767 8.429 0.322 0.359 H23 6OY 79 6OY H25 H25 H 0 1 N N N 14.459 -13.361 9.997 9.969 -2.546 2.614 H25 6OY 80 6OY H25A H25A H 0 0 N N N 16.056 -14.061 10.427 10.477 -1.774 1.093 H25A 6OY 81 6OY H25B H25B H 0 0 N N N 15.031 -13.313 11.699 10.198 -0.782 2.545 H25B 6OY 82 6OY H27 H27 H 0 1 N N N 20.419 -0.647 12.683 -1.418 4.740 -2.244 H27 6OY 83 6OY H28 H28 H 0 1 N N N 21.663 0.058 14.688 -1.422 7.199 -2.114 H28 6OY 84 6OY H29 H29 H 0 1 N N N 21.530 -1.261 16.760 -0.332 8.334 -0.221 H29 6OY 85 6OY H30 H30 H 0 1 N N N 20.211 -3.347 16.800 0.763 7.010 1.544 H30 6OY 86 6OY H31 H31 H 0 1 N N N 19.104 -4.144 14.752 0.760 4.550 1.418 H31 6OY 87 # 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 6OY C C1 SING N N 1 6OY N C9 SING N N 2 6OY N C10 SING N N 3 6OY O C1 SING N N 4 6OY O C2 SING N N 5 6OY N1 C5 SING N N 6 6OY N1 C11 SING N N 7 6OY O1 C2 DOUB N N 8 6OY C2 C3 SING N N 9 6OY N2 C12 SING N N 10 6OY N2 C15 SING N N 11 6OY N2 C16 SING N N 12 6OY O2 C10 DOUB N N 13 6OY C3 C4 SING N N 14 6OY N3 C17 SING N N 15 6OY N3 C21 SING N N 16 6OY O3 C11 DOUB N N 17 6OY C4 C5 SING N N 18 6OY N4 O6 SING Y N 19 6OY N4 C22 DOUB Y N 20 6OY O4 C16 DOUB N N 21 6OY C5 C6 SING N N 22 6OY O5 C21 DOUB N N 23 6OY C6 C7 SING N N 24 6OY O6 C24 SING Y N 25 6OY C7 C8 SING N N 26 6OY C7 C10 SING N N 27 6OY C8 C9 SING N N 28 6OY C11 C12 SING N N 29 6OY C12 C13 SING N N 30 6OY C13 C14 SING N N 31 6OY C14 C15 SING N N 32 6OY C14 C26 SING N N 33 6OY C16 C17 SING N N 34 6OY C17 C18 SING N N 35 6OY C18 C19 SING N N 36 6OY C18 C20 SING N N 37 6OY C21 C22 SING N N 38 6OY C22 C23 SING Y N 39 6OY C23 C24 DOUB Y N 40 6OY C24 C25 SING N N 41 6OY C26 C27 DOUB Y N 42 6OY C26 C31 SING Y N 43 6OY C27 C28 SING Y N 44 6OY C28 C29 DOUB Y N 45 6OY C29 C30 SING Y N 46 6OY C30 C31 DOUB Y N 47 6OY C H SING N N 48 6OY C HA SING N N 49 6OY C HB SING N N 50 6OY N HN SING N N 51 6OY C1 H1 SING N N 52 6OY C1 H1A SING N N 53 6OY N1 HN1 SING N N 54 6OY C3 H3 SING N N 55 6OY C3 H3A SING N N 56 6OY N3 HN3 SING N N 57 6OY C4 H4 SING N N 58 6OY C4 H4A SING N N 59 6OY C5 H5 SING N N 60 6OY C6 H6 SING N N 61 6OY C6 H6A SING N N 62 6OY C7 H7 SING N N 63 6OY C8 H8 SING N N 64 6OY C8 H8A SING N N 65 6OY C9 H9 SING N N 66 6OY C9 H9A SING N N 67 6OY C12 H12 SING N N 68 6OY C13 H13 SING N N 69 6OY C13 H13A SING N N 70 6OY C14 H14 SING N N 71 6OY C15 H15 SING N N 72 6OY C15 H15A SING N N 73 6OY C17 H17 SING N N 74 6OY C18 H18 SING N N 75 6OY C19 H19 SING N N 76 6OY C19 H19A SING N N 77 6OY C19 H19B SING N N 78 6OY C20 H20 SING N N 79 6OY C20 H20A SING N N 80 6OY C20 H20B SING N N 81 6OY C23 H23 SING N N 82 6OY C25 H25 SING N N 83 6OY C25 H25A SING N N 84 6OY C25 H25B SING N N 85 6OY C27 H27 SING N N 86 6OY C28 H28 SING N N 87 6OY C29 H29 SING N N 88 6OY C30 H30 SING N N 89 6OY C31 H31 SING N N 90 # 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 6OY SMILES ACDLabs 12.01 "CCOC(=O)CCC(NC(=O)C1N(CC(C1)c2ccccc2)C(=O)C(NC(=O)c3noc(c3)C)C(C)C)CC4CCNC4=O" 6OY InChI InChI 1.03 ;InChI=1S/C32H43N5O7/c1-5-43-27(38)12-11-24(16-22-13-14-33-29(22)39)34-31(41)26-17-23(21-9-7-6-8-10-21)18-37(26)32(42)28(19(2)3)35-30(40)25-15-20(4)44-36-25/h6-10,15,19,22-24,26,28H,5,11-14,16-18H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)/t22-,23+,24+,26-,28-/m0/s1 ; 6OY InChIKey InChI 1.03 VXYKULSXGSKGQQ-OSKYGDQXSA-N 6OY SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4" 6OY SMILES CACTVS 3.385 "CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2C[CH](CN2C(=O)[CH](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4" 6OY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)c3cc(on3)C)c4ccccc4" 6OY SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C2CC(CN2C(=O)C(C(C)C)NC(=O)c3cc(on3)C)c4ccccc4" # 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 6OY "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-methyl-1,2-oxazole-3-carbonyl)-L-valyl-(4S)-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-phenyl-L-prolinamide" 6OY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6OY "Create component" 2016-02-25 EBI 6OY "Initial release" 2016-06-22 RCSB #