data_OQY # _chem_comp.id OQY _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H45 N3 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-02 _chem_comp.pdbx_modified_date 2020-06-26 _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 611.726 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OQY _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 6PJD _chem_comp.pdbx_subcomponent_list ? _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 OQY C13 C1 C 0 1 Y N N 73.776 54.633 14.915 -3.528 -0.158 2.938 C13 OQY 1 OQY C15 C2 C 0 1 Y N N 74.478 52.650 16.433 -5.707 -1.030 2.464 C15 OQY 2 OQY C17 C3 C 0 1 Y N N 73.780 52.180 13.928 -5.456 0.811 3.974 C17 OQY 3 OQY C22 C4 C 0 1 N N R 74.985 59.856 19.687 5.590 -1.097 0.484 C22 OQY 4 OQY C24 C5 C 0 1 Y N N 69.381 58.761 20.410 4.141 4.097 -0.070 C24 OQY 5 OQY C26 C6 C 0 1 Y N N 69.592 60.738 22.132 6.354 3.534 -0.790 C26 OQY 6 OQY C28 C7 C 0 1 Y N N 69.676 61.248 19.518 4.478 2.291 -1.606 C28 OQY 7 OQY C02 C8 C 0 1 N N S 70.730 58.558 17.282 1.770 1.828 0.211 C02 OQY 8 OQY C03 C9 C 0 1 N N N 70.625 58.404 15.766 0.249 1.669 0.261 C03 OQY 9 OQY C04 C10 C 0 1 N N N 69.459 59.254 17.715 2.142 2.829 -0.885 C04 OQY 10 OQY C05 C11 C 0 1 N N S 71.951 57.929 15.119 -0.131 0.766 1.436 C05 OQY 11 OQY C06 C12 C 0 1 N N S 72.197 56.494 15.402 -1.655 0.706 1.562 C06 OQY 12 OQY C08 C13 C 0 1 N N N 70.372 54.609 15.541 -3.494 0.468 -0.019 C08 OQY 13 OQY C09 C14 C 0 1 N N S 69.386 53.831 14.654 -4.123 -0.184 -1.222 C09 OQY 14 OQY C11 C15 C 0 1 N N N 73.533 56.130 14.740 -2.035 -0.197 2.737 C11 OQY 15 OQY C14 C16 C 0 1 Y N N 74.246 54.131 16.253 -4.337 -1.065 2.280 C14 OQY 16 OQY C16 C17 C 0 1 Y N N 74.244 51.674 15.269 -6.267 -0.088 3.307 C16 OQY 17 OQY C18 C18 C 0 1 Y N N 73.531 53.666 13.743 -4.087 0.780 3.785 C18 OQY 18 OQY C19 C19 C 0 1 N N N 72.996 58.964 18.459 3.655 0.287 0.306 C19 OQY 19 OQY C23 C20 C 0 1 Y N N 69.519 59.792 19.228 3.628 3.079 -0.853 C23 OQY 20 OQY C25 C21 C 0 1 Y N N 69.425 59.257 21.840 5.503 4.326 -0.041 C25 OQY 21 OQY C27 C22 C 0 1 Y N N 69.715 61.746 20.965 5.841 2.513 -1.568 C27 OQY 22 OQY C30 C23 C 0 1 N N N 70.124 51.934 13.184 -6.294 -1.191 -1.683 C30 OQY 23 OQY C31 C24 C 0 1 N N N 67.934 53.839 15.177 -3.803 0.637 -2.473 C31 OQY 24 OQY C34 C25 C 0 1 N N N 66.997 53.248 14.045 -4.320 -0.098 -3.712 C34 OQY 25 OQY C35 C26 C 0 1 N N N 67.791 53.053 16.483 -4.481 2.005 -2.372 C35 OQY 26 OQY C36 C27 C 0 1 N N N 67.512 55.319 15.397 -2.289 0.824 -2.587 C36 OQY 27 OQY C37 C28 C 0 1 N N N 70.556 49.901 12.087 -8.338 -2.290 -2.239 C37 OQY 28 OQY C38 C29 C 0 1 N N N 76.156 60.246 19.212 5.620 -1.804 1.857 C38 OQY 29 OQY C40 C30 C 0 1 N N R 75.279 62.209 20.171 6.660 -3.296 0.440 C40 OQY 30 OQY C41 C31 C 0 1 N N S 74.636 60.907 20.773 6.332 -2.068 -0.455 C41 OQY 31 OQY C43 C32 C 0 1 N N N 72.996 62.328 19.922 5.874 -4.102 -1.626 C43 OQY 32 OQY C44 C33 C 0 1 N N N 73.365 61.145 20.921 5.322 -2.663 -1.469 C44 OQY 33 OQY N01 N1 N 0 1 N N N 71.872 59.429 17.649 2.387 0.532 -0.081 N01 OQY 34 OQY N07 N2 N 0 1 N N N 71.137 55.618 14.762 -2.226 0.166 0.326 N07 OQY 35 OQY N29 N3 N 0 1 N N N 69.875 52.520 14.540 -5.575 -0.250 -1.039 N29 OQY 36 OQY O10 O1 O 0 1 N N N 71.849 58.210 13.715 0.380 -0.550 1.210 O10 OQY 37 OQY O12 O2 O 0 1 N N N 70.518 54.467 16.715 -4.128 1.266 0.639 O12 OQY 38 OQY O20 O3 O 0 1 N N N 73.069 57.888 18.950 4.286 1.142 0.897 O20 OQY 39 OQY O21 O4 O 0 1 N N N 73.994 59.986 18.574 4.222 -0.904 0.038 O21 OQY 40 OQY O32 O5 O 0 1 N N N 70.726 50.645 13.232 -7.628 -1.251 -1.515 O32 OQY 41 OQY O33 O6 O 0 1 N N N 69.848 52.499 12.194 -5.738 -1.985 -2.415 O33 OQY 42 OQY O39 O7 O 0 1 N N N 76.036 61.870 19.148 5.736 -3.207 1.546 O39 OQY 43 OQY O42 O8 O 0 1 N N N 74.126 63.042 19.755 6.363 -4.469 -0.327 O42 OQY 44 OQY H151 H1 H 0 0 N N N 74.811 52.273 17.389 -6.339 -1.737 1.949 H151 OQY 45 OQY H171 H2 H 0 0 N N N 73.626 51.494 13.108 -5.893 1.547 4.633 H171 OQY 46 OQY H221 H3 H 0 0 N N N 74.981 58.842 20.113 6.113 -0.142 0.535 H221 OQY 47 OQY H241 H4 H 0 0 N N N 69.256 57.709 20.202 3.476 4.715 0.515 H241 OQY 48 OQY H261 H5 H 0 0 N N N 69.625 61.087 23.153 7.419 3.714 -0.767 H261 OQY 49 OQY H281 H6 H 0 0 N N N 69.762 61.953 18.704 4.077 1.493 -2.213 H281 OQY 50 OQY H021 H7 H 0 0 N N N 70.815 57.572 17.763 2.128 2.193 1.174 H021 OQY 51 OQY H032 H8 H 0 0 N N N 70.350 59.377 15.332 -0.215 2.647 0.390 H032 OQY 52 OQY H031 H9 H 0 0 N N N 69.840 57.667 15.541 -0.100 1.221 -0.669 H031 OQY 53 OQY H042 H10 H 0 0 N N N 69.283 60.109 17.046 1.862 2.424 -1.857 H042 OQY 54 OQY H041 H11 H 0 0 N N N 68.624 58.543 17.629 1.612 3.766 -0.716 H041 OQY 55 OQY H051 H12 H 0 0 N N N 72.771 58.521 15.552 0.294 1.168 2.356 H051 OQY 56 OQY H061 H13 H 0 0 N N N 72.246 56.309 16.485 -2.044 1.710 1.734 H061 OQY 57 OQY H091 H14 H 0 0 N N N 69.384 54.307 13.662 -3.726 -1.193 -1.338 H091 OQY 58 OQY H112 H15 H 0 0 N N N 74.348 56.695 15.216 -1.537 0.154 3.641 H112 OQY 59 OQY H111 H16 H 0 0 N N N 73.494 56.376 13.668 -1.723 -1.219 2.525 H111 OQY 60 OQY H141 H17 H 0 0 N N N 74.414 54.817 17.070 -3.900 -1.800 1.621 H141 OQY 61 OQY H161 H18 H 0 0 N N N 74.414 50.617 15.414 -7.338 -0.054 3.444 H161 OQY 62 OQY H181 H19 H 0 0 N N N 73.183 54.043 12.793 -3.454 1.488 4.300 H181 OQY 63 OQY H251 H20 H 0 0 N N N 69.337 58.555 22.656 5.904 5.124 0.566 H251 OQY 64 OQY H271 H21 H 0 0 N N N 69.828 62.800 21.171 6.507 1.888 -2.145 H271 OQY 65 OQY H341 H22 H 0 0 N N N 65.955 53.244 14.396 -5.399 -0.232 -3.631 H341 OQY 66 OQY H342 H23 H 0 0 N N N 67.077 53.870 13.141 -4.093 0.486 -4.603 H342 OQY 67 OQY H343 H24 H 0 0 N N N 67.309 52.219 13.811 -3.838 -1.073 -3.784 H343 OQY 68 OQY H353 H25 H 0 0 N N N 68.453 53.487 17.247 -4.112 2.528 -1.490 H353 OQY 69 OQY H352 H26 H 0 0 N N N 66.748 53.104 16.829 -4.253 2.590 -3.263 H352 OQY 70 OQY H351 H27 H 0 0 N N N 68.069 52.003 16.311 -5.560 1.871 -2.291 H351 OQY 71 OQY H363 H28 H 0 0 N N N 68.142 55.768 16.179 -1.808 -0.149 -2.681 H363 OQY 72 OQY H362 H29 H 0 0 N N N 67.638 55.879 14.459 -2.063 1.428 -3.466 H362 OQY 73 OQY H361 H30 H 0 0 N N N 66.458 55.357 15.708 -1.918 1.329 -1.695 H361 OQY 74 OQY H373 H31 H 0 0 N N N 71.049 48.925 12.207 -8.184 -2.156 -3.310 H373 OQY 75 OQY H371 H32 H 0 0 N N N 69.482 49.749 11.904 -7.960 -3.267 -1.936 H371 OQY 76 OQY H372 H33 H 0 0 N N N 71.001 50.434 11.234 -9.403 -2.227 -2.015 H372 OQY 77 OQY H382 H34 H 0 0 N N N 76.330 59.827 18.210 6.481 -1.471 2.437 H382 OQY 78 OQY H381 H35 H 0 0 N N N 76.972 59.941 19.884 4.697 -1.610 2.404 H381 OQY 79 OQY H401 H36 H 0 0 N N N 75.845 62.722 20.963 7.697 -3.285 0.778 H401 OQY 80 OQY H411 H37 H 0 0 N N N 75.147 60.650 21.713 7.212 -1.625 -0.920 H411 OQY 81 OQY H432 H38 H 0 0 N N N 72.206 62.960 20.354 5.082 -4.778 -1.946 H432 OQY 82 OQY H431 H39 H 0 0 N N N 72.655 61.922 18.958 6.695 -4.116 -2.343 H431 OQY 83 OQY H442 H40 H 0 0 N N N 73.155 61.446 21.958 4.312 -2.672 -1.058 H442 OQY 84 OQY H441 H41 H 0 0 N N N 72.781 60.246 20.675 5.353 -2.125 -2.416 H441 OQY 85 OQY H011 H42 H 0 0 N N N 71.873 60.376 17.328 1.884 -0.150 -0.552 H011 OQY 86 OQY H071 H43 H 0 0 N N N 70.947 55.722 13.786 -1.692 -0.409 -0.244 H071 OQY 87 OQY H291 H44 H 0 0 N N N 70.057 51.979 15.361 -6.019 0.384 -0.454 H291 OQY 88 OQY H101 H45 H 0 0 N N N 71.692 59.138 13.588 0.043 -0.970 0.407 H101 OQY 89 # # 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 OQY C37 O32 SING N N 1 OQY O33 C30 DOUB N N 2 OQY C30 O32 SING N N 3 OQY C30 N29 SING N N 4 OQY O10 C05 SING N N 5 OQY C18 C17 DOUB Y N 6 OQY C18 C13 SING Y N 7 OQY C17 C16 SING Y N 8 OQY C34 C31 SING N N 9 OQY N29 C09 SING N N 10 OQY C09 C31 SING N N 11 OQY C09 C08 SING N N 12 OQY C11 C13 SING N N 13 OQY C11 C06 SING N N 14 OQY N07 C06 SING N N 15 OQY N07 C08 SING N N 16 OQY C13 C14 DOUB Y N 17 OQY C05 C06 SING N N 18 OQY C05 C03 SING N N 19 OQY C31 C36 SING N N 20 OQY C31 C35 SING N N 21 OQY C16 C15 DOUB Y N 22 OQY C08 O12 DOUB N N 23 OQY C03 C02 SING N N 24 OQY C14 C15 SING Y N 25 OQY C02 N01 SING N N 26 OQY C02 C04 SING N N 27 OQY N01 C19 SING N N 28 OQY C04 C23 SING N N 29 OQY C19 O21 SING N N 30 OQY C19 O20 DOUB N N 31 OQY O21 C22 SING N N 32 OQY O39 C38 SING N N 33 OQY O39 C40 SING N N 34 OQY C38 C22 SING N N 35 OQY C23 C28 DOUB Y N 36 OQY C23 C24 SING Y N 37 OQY C28 C27 SING Y N 38 OQY C22 C41 SING N N 39 OQY O42 C43 SING N N 40 OQY O42 C40 SING N N 41 OQY C43 C44 SING N N 42 OQY C40 C41 SING N N 43 OQY C24 C25 DOUB Y N 44 OQY C41 C44 SING N N 45 OQY C27 C26 DOUB Y N 46 OQY C25 C26 SING Y N 47 OQY C15 H151 SING N N 48 OQY C17 H171 SING N N 49 OQY C22 H221 SING N N 50 OQY C24 H241 SING N N 51 OQY C26 H261 SING N N 52 OQY C28 H281 SING N N 53 OQY C02 H021 SING N N 54 OQY C03 H032 SING N N 55 OQY C03 H031 SING N N 56 OQY C04 H042 SING N N 57 OQY C04 H041 SING N N 58 OQY C05 H051 SING N N 59 OQY C06 H061 SING N N 60 OQY C09 H091 SING N N 61 OQY C11 H112 SING N N 62 OQY C11 H111 SING N N 63 OQY C14 H141 SING N N 64 OQY C16 H161 SING N N 65 OQY C18 H181 SING N N 66 OQY C25 H251 SING N N 67 OQY C27 H271 SING N N 68 OQY C34 H341 SING N N 69 OQY C34 H342 SING N N 70 OQY C34 H343 SING N N 71 OQY C35 H353 SING N N 72 OQY C35 H352 SING N N 73 OQY C35 H351 SING N N 74 OQY C36 H363 SING N N 75 OQY C36 H362 SING N N 76 OQY C36 H361 SING N N 77 OQY C37 H373 SING N N 78 OQY C37 H371 SING N N 79 OQY C37 H372 SING N N 80 OQY C38 H382 SING N N 81 OQY C38 H381 SING N N 82 OQY C40 H401 SING N N 83 OQY C41 H411 SING N N 84 OQY C43 H432 SING N N 85 OQY C43 H431 SING N N 86 OQY C44 H442 SING N N 87 OQY C44 H441 SING N N 88 OQY N01 H011 SING N N 89 OQY N07 H071 SING N N 90 OQY N29 H291 SING N N 91 OQY O10 H101 SING N N 92 # # 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 OQY SMILES ACDLabs 12.01 "c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C(C)(C)C)NC(OC)=O" OQY InChI InChI 1.03 "InChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)35-25(18-22-13-9-6-10-14-22)26(37)19-23(17-21-11-7-5-8-12-21)34-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1" OQY InChIKey InChI 1.03 GYVMEIFMNCTCMZ-LGDXJAAOSA-N OQY SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)C(C)(C)C" OQY SMILES CACTVS 3.385 "COC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)C[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)C(C)(C)C" OQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)NC(=O)OC" OQY SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)O)NC(=O)OC" # # 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 OQY "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate" OQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[(2~{S})-1-[[(2~{S},3~{S},5~{S})-5-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OQY "Create component" 2019-07-02 RCSB OQY "Initial release" 2020-07-01 RCSB ##