data_OQV # _chem_comp.id OQV _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-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 OQV _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 6PJM _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 OQV C13 C1 C 0 1 Y N N 69.888 59.742 18.013 3.684 3.048 -0.749 C13 OQV 1 OQV C15 C2 C 0 1 Y N N 69.796 61.777 19.690 5.896 2.491 -1.476 C15 OQV 2 OQV C17 C3 C 0 1 Y N N 69.467 59.321 20.582 5.562 4.279 0.082 C17 OQV 3 OQV C21 C4 C 0 1 N N S 69.476 54.122 14.537 -4.154 -0.223 -1.178 C21 OQV 4 OQV C28 C5 C 0 1 Y N N 73.971 53.760 14.834 -3.475 -0.230 2.976 C28 OQV 5 OQV C02 C6 C 0 1 N N S 72.832 55.970 15.250 -1.613 0.597 1.562 C02 OQV 6 OQV C03 C7 C 0 1 N N N 72.975 57.429 14.847 -0.091 0.624 1.405 C03 OQV 7 OQV C04 C8 C 0 1 N N N 74.105 55.276 14.770 -1.988 -0.300 2.744 C04 OQV 8 OQV C05 C9 C 0 1 N N S 71.677 58.202 15.024 0.292 1.640 0.327 C05 OQV 9 OQV C06 C10 C 0 1 N N S 71.427 58.533 16.495 1.814 1.791 0.287 C06 OQV 10 OQV C08 C11 C 0 1 N N N 73.385 59.145 17.993 3.689 0.238 0.365 C08 OQV 11 OQV C11 C12 C 0 1 N N N 70.059 59.195 16.601 2.197 2.807 -0.791 C11 OQV 12 OQV C14 C13 C 0 1 Y N N 69.968 61.241 18.273 4.532 2.267 -1.511 C14 OQV 13 OQV C16 C14 C 0 1 Y N N 69.548 60.818 20.843 6.411 3.498 -0.681 C16 OQV 14 OQV C18 C15 C 0 1 Y N N 69.637 58.782 19.170 4.199 4.054 0.047 C18 OQV 15 OQV C19 C16 C 0 1 N N N 70.590 54.790 15.345 -3.483 0.415 0.011 C19 OQV 16 OQV C23 C17 C 0 1 N N N 70.165 52.089 13.210 -6.341 -1.221 -1.576 C23 OQV 17 OQV C25 C18 C 0 1 N N N 68.083 54.298 15.137 -3.875 0.611 -2.430 C25 OQV 18 OQV C27 C19 C 0 1 N N N 67.904 53.530 16.449 -4.519 -0.061 -3.644 C27 OQV 19 OQV C29 C20 C 0 1 Y N N 73.921 52.948 13.546 -3.997 0.725 3.827 C29 OQV 20 OQV C30 C21 C 0 1 Y N N 73.787 51.431 13.606 -5.362 0.793 4.036 C30 OQV 21 OQV C31 C22 C 0 1 Y N N 73.710 50.727 14.956 -6.205 -0.094 3.393 C31 OQV 22 OQV C32 C23 C 0 1 Y N N 73.761 51.541 16.244 -5.682 -1.049 2.541 C32 OQV 23 OQV C33 C24 C 0 1 Y N N 73.897 53.057 16.181 -4.317 -1.118 2.333 C33 OQV 24 OQV C34 C25 C 0 1 N N N 67.077 53.781 14.108 -4.463 2.012 -2.251 C34 OQV 25 OQV C35 C26 C 0 1 N N R 75.307 59.964 19.359 5.616 -1.161 0.529 C35 OQV 26 OQV C36 C27 C 0 1 N N N 76.423 60.322 19.028 5.635 -1.890 1.890 C36 OQV 27 OQV C38 C28 C 0 1 N N R 75.329 62.105 20.203 6.673 -3.365 0.455 C38 OQV 28 OQV C39 C29 C 0 1 N N S 74.841 61.045 20.505 6.356 -2.121 -0.422 C39 OQV 29 OQV C41 C30 C 0 1 N N N 73.072 62.363 19.548 5.891 -4.133 -1.628 C41 OQV 30 OQV C42 C31 C 0 1 N N N 73.267 61.259 20.474 5.347 -2.693 -1.450 C42 OQV 31 OQV C43 C32 C 0 1 N N N 70.856 50.163 12.023 -8.405 -2.311 -2.075 C43 OQV 32 OQV C44 C33 C 0 1 N N N 67.831 55.785 15.372 -2.364 0.716 -2.647 C44 OQV 33 OQV N01 N1 N 0 1 N N N 71.702 55.339 14.595 -2.222 0.071 0.338 N01 OQV 34 OQV N07 N2 N 0 1 N N N 72.411 59.481 16.977 2.425 0.496 -0.023 N07 OQV 35 OQV N22 N3 N 0 1 N N N 69.786 52.706 14.465 -5.599 -0.288 -0.947 N22 OQV 36 OQV O09 O1 O 0 1 N N N 74.408 60.079 18.175 4.251 -0.952 0.080 O09 OQV 37 OQV O10 O2 O 0 1 N N N 71.792 59.380 14.284 -0.176 1.185 -0.944 O10 OQV 38 OQV O12 O3 O 0 1 N N N 73.314 58.143 18.629 4.322 1.079 0.972 O12 OQV 39 OQV O20 O4 O 0 1 N N N 70.569 54.845 16.532 -4.078 1.239 0.673 O20 OQV 40 OQV O24 O5 O 0 1 N N N 70.697 50.798 13.259 -7.669 -1.281 -1.363 O24 OQV 41 OQV O26 O6 O 0 1 N N N 70.022 52.662 12.173 -5.811 -2.008 -2.335 O26 OQV 42 OQV O37 O7 O 0 1 N N N 76.355 61.822 19.092 5.744 -3.289 1.558 O37 OQV 43 OQV O40 O8 O 0 1 N N N 74.144 63.071 19.646 6.373 -4.524 -0.333 O40 OQV 44 OQV H151 H1 H 0 0 N N N 69.850 62.840 19.875 6.559 1.882 -2.072 H151 OQV 45 OQV H171 H2 H 0 0 N N N 69.288 58.640 21.401 5.964 5.065 0.703 H171 OQV 46 OQV H211 H3 H 0 0 N N N 69.476 54.550 13.524 -3.763 -1.231 -1.318 H211 OQV 47 OQV H021 H4 H 0 0 N N N 72.750 55.888 16.344 -1.978 1.608 1.744 H021 OQV 48 OQV H032 H5 H 0 0 N N N 73.275 57.477 13.790 0.367 0.909 2.352 H032 OQV 49 OQV H031 H6 H 0 0 N N N 73.753 57.894 15.470 0.261 -0.365 1.113 H031 OQV 50 OQV H042 H7 H 0 0 N N N 74.945 55.588 15.408 -1.464 0.039 3.638 H042 OQV 51 OQV H041 H8 H 0 0 N N N 74.304 55.574 13.730 -1.702 -1.329 2.524 H041 OQV 52 OQV H051 H9 H 0 0 N N N 70.843 57.589 14.651 -0.163 2.603 0.558 H051 OQV 53 OQV H061 H10 H 0 0 N N N 71.444 57.610 17.093 2.170 2.138 1.256 H061 OQV 54 OQV H111 H11 H 0 0 N N N 69.989 60.018 15.874 1.671 3.745 -0.610 H111 OQV 55 OQV H112 H12 H 0 0 N N N 69.273 58.454 16.393 1.919 2.419 -1.771 H112 OQV 56 OQV H141 H13 H 0 0 N N N 70.146 61.923 17.455 4.130 1.481 -2.133 H141 OQV 57 OQV H161 H14 H 0 0 N N N 69.429 61.199 21.847 7.476 3.674 -0.655 H161 OQV 58 OQV H181 H15 H 0 0 N N N 69.580 57.719 18.987 3.535 4.664 0.642 H181 OQV 59 OQV H271 H16 H 0 0 N N N 68.626 53.899 17.192 -5.596 -0.136 -3.490 H271 OQV 60 OQV H272 H17 H 0 0 N N N 66.881 53.681 16.825 -4.321 0.533 -4.536 H272 OQV 61 OQV H273 H18 H 0 0 N N N 68.075 52.458 16.272 -4.100 -1.059 -3.772 H273 OQV 62 OQV H291 H19 H 0 0 N N N 73.981 53.447 12.590 -3.339 1.419 4.330 H291 OQV 63 OQV H301 H20 H 0 0 N N N 73.747 50.855 12.693 -5.771 1.539 4.702 H301 OQV 64 OQV H311 H21 H 0 0 N N N 73.619 49.652 15.000 -7.271 -0.042 3.556 H311 OQV 65 OQV H321 H22 H 0 0 N N N 73.701 51.043 17.201 -6.340 -1.743 2.038 H321 OQV 66 OQV H331 H23 H 0 0 N N N 73.941 53.633 17.093 -3.909 -1.862 1.665 H331 OQV 67 OQV H342 H24 H 0 0 N N N 66.057 53.891 14.504 -4.004 2.491 -1.385 H342 OQV 68 OQV H343 H25 H 0 0 N N N 67.173 54.361 13.178 -4.265 2.606 -3.143 H343 OQV 69 OQV H341 H26 H 0 0 N N N 67.277 52.719 13.901 -5.540 1.937 -2.096 H341 OQV 70 OQV H351 H27 H 0 0 N N N 75.247 58.953 19.789 6.144 -0.210 0.598 H351 OQV 71 OQV H361 H28 H 0 0 N N N 76.656 59.984 18.007 6.495 -1.572 2.480 H361 OQV 72 OQV H362 H29 H 0 0 N N N 77.181 59.934 19.725 4.710 -1.701 2.435 H362 OQV 73 OQV H381 H30 H 0 0 N N N 75.832 62.628 21.030 7.708 -3.366 0.797 H381 OQV 74 OQV H391 H31 H 0 0 N N N 75.131 60.653 21.491 7.241 -1.675 -0.876 H391 OQV 75 OQV H412 H32 H 0 0 N N N 72.190 62.955 19.832 5.109 -4.814 -1.962 H412 OQV 76 OQV H411 H33 H 0 0 N N N 72.948 61.989 18.521 6.711 -4.115 -2.346 H411 OQV 77 OQV H421 H34 H 0 0 N N N 72.889 61.518 21.474 4.335 -2.704 -1.043 H421 OQV 78 OQV H422 H35 H 0 0 N N N 72.758 60.353 20.113 5.386 -2.140 -2.388 H422 OQV 79 OQV H432 H36 H 0 0 N N N 71.279 49.159 12.178 -8.287 -2.166 -3.148 H432 OQV 80 OQV H431 H37 H 0 0 N N N 69.878 50.076 11.527 -8.019 -3.291 -1.796 H431 OQV 81 OQV H433 H38 H 0 0 N N N 71.536 50.754 11.392 -9.461 -2.249 -1.814 H433 OQV 82 OQV H443 H39 H 0 0 N N N 68.550 56.167 16.111 -1.930 -0.284 -2.668 H443 OQV 83 OQV H442 H40 H 0 0 N N N 67.953 56.332 14.425 -2.167 1.217 -3.594 H442 OQV 84 OQV H441 H41 H 0 0 N N N 66.807 55.928 15.748 -1.919 1.289 -1.833 H441 OQV 85 OQV H011 H42 H 0 0 N N N 71.690 55.281 13.597 -1.717 -0.525 -0.237 H011 OQV 86 OQV H071 H43 H 0 0 N N N 72.417 60.404 16.592 1.920 -0.175 -0.508 H071 OQV 87 OQV H221 H44 H 0 0 N N N 69.737 52.148 15.294 -6.022 0.340 -0.340 H221 OQV 88 OQV H101 H45 H 0 0 N N N 70.995 59.889 14.373 0.132 0.300 -1.183 H101 OQV 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 OQV C43 O24 SING N N 1 OQV O26 C23 DOUB N N 2 OQV C23 O24 SING N N 3 OQV C23 N22 SING N N 4 OQV C29 C30 DOUB Y N 5 OQV C29 C28 SING Y N 6 OQV C30 C31 SING Y N 7 OQV C34 C25 SING N N 8 OQV O10 C05 SING N N 9 OQV N22 C21 SING N N 10 OQV C21 C25 SING N N 11 OQV C21 C19 SING N N 12 OQV N01 C02 SING N N 13 OQV N01 C19 SING N N 14 OQV C04 C28 SING N N 15 OQV C04 C02 SING N N 16 OQV C28 C33 DOUB Y N 17 OQV C03 C05 SING N N 18 OQV C03 C02 SING N N 19 OQV C31 C32 DOUB Y N 20 OQV C05 C06 SING N N 21 OQV C25 C44 SING N N 22 OQV C25 C27 SING N N 23 OQV C19 O20 DOUB N N 24 OQV C33 C32 SING Y N 25 OQV C06 C11 SING N N 26 OQV C06 N07 SING N N 27 OQV C11 C13 SING N N 28 OQV N07 C08 SING N N 29 OQV C08 O09 SING N N 30 OQV C08 O12 DOUB N N 31 OQV C13 C14 DOUB Y N 32 OQV C13 C18 SING Y N 33 OQV O09 C35 SING N N 34 OQV C14 C15 SING Y N 35 OQV C36 O37 SING N N 36 OQV C36 C35 SING N N 37 OQV O37 C38 SING N N 38 OQV C18 C17 DOUB Y N 39 OQV C35 C39 SING N N 40 OQV C41 O40 SING N N 41 OQV C41 C42 SING N N 42 OQV O40 C38 SING N N 43 OQV C15 C16 DOUB Y N 44 OQV C38 C39 SING N N 45 OQV C42 C39 SING N N 46 OQV C17 C16 SING Y N 47 OQV C15 H151 SING N N 48 OQV C17 H171 SING N N 49 OQV C21 H211 SING N N 50 OQV C02 H021 SING N N 51 OQV C03 H032 SING N N 52 OQV C03 H031 SING N N 53 OQV C04 H042 SING N N 54 OQV C04 H041 SING N N 55 OQV C05 H051 SING N N 56 OQV C06 H061 SING N N 57 OQV C11 H111 SING N N 58 OQV C11 H112 SING N N 59 OQV C14 H141 SING N N 60 OQV C16 H161 SING N N 61 OQV C18 H181 SING N N 62 OQV C27 H271 SING N N 63 OQV C27 H272 SING N N 64 OQV C27 H273 SING N N 65 OQV C29 H291 SING N N 66 OQV C30 H301 SING N N 67 OQV C31 H311 SING N N 68 OQV C32 H321 SING N N 69 OQV C33 H331 SING N N 70 OQV C34 H342 SING N N 71 OQV C34 H343 SING N N 72 OQV C34 H341 SING N N 73 OQV C35 H351 SING N N 74 OQV C36 H361 SING N N 75 OQV C36 H362 SING N N 76 OQV C38 H381 SING N N 77 OQV C39 H391 SING N N 78 OQV C41 H412 SING N N 79 OQV C41 H411 SING N N 80 OQV C42 H421 SING N N 81 OQV C42 H422 SING N N 82 OQV C43 H432 SING N N 83 OQV C43 H431 SING N N 84 OQV C43 H433 SING N N 85 OQV C44 H443 SING N N 86 OQV C44 H442 SING N N 87 OQV C44 H441 SING N N 88 OQV N01 H011 SING N N 89 OQV N07 H071 SING N N 90 OQV N22 H221 SING N N 91 OQV 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 OQV SMILES ACDLabs 12.01 "c1(ccccc1)CC(C(CC(Cc2ccccc2)NC(C(C(C)(C)C)NC(OC)=O)=O)O)NC(OC3C4C(OC3)OCC4)=O" OQV InChI InChI 1.03 "InChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)34-23(17-21-11-7-5-8-12-21)19-26(37)25(18-22-13-9-6-10-14-22)35-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1" OQV InChIKey InChI 1.03 LPGGYDYQUYLLOU-LGDXJAAOSA-N OQV SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)Cc4ccccc4)C(C)(C)C" OQV SMILES CACTVS 3.385 "COC(=O)N[CH](C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)Cc4ccccc4)C(C)(C)C" OQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)NC(=O)OC" OQV SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(C(=O)NC(Cc1ccccc1)CC(C(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 OQV "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate" OQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[(2~{S})-1-[[(2~{S},4~{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]-4-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 OQV "Create component" 2019-07-02 RCSB OQV "Initial release" 2020-07-01 RCSB ##