data_OQ7 # _chem_comp.id OQ7 _chem_comp.name "methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 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 623.736 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OQ7 _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 6PJO _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 OQ7 C10 C1 C 0 1 N N N 70.679 52.018 13.848 -5.465 1.196 -3.104 C10 OQ7 1 OQ7 C13 C2 C 0 1 N N S 69.152 52.072 14.155 -6.391 0.661 -1.990 C13 OQ7 2 OQ7 C17 C3 C 0 1 N N R 68.697 53.463 14.757 -5.668 0.840 -0.629 C17 OQ7 3 OQ7 C20 C4 C 0 1 Y N N 69.529 60.256 22.179 5.934 3.484 2.013 C20 OQ7 4 OQ7 C21 C5 C 0 1 Y N N 70.029 61.383 21.290 5.404 3.370 0.741 C21 OQ7 5 OQ7 C22 C6 C 0 1 Y N N 70.073 61.202 19.776 4.055 3.118 0.573 C22 OQ7 6 OQ7 C01 C7 C 0 1 N N N 73.502 61.987 20.353 6.465 -0.587 -1.617 C01 OQ7 7 OQ7 C03 C8 C 0 1 Y N N 74.159 52.564 16.189 -5.307 -2.976 3.257 C03 OQ7 8 OQ7 C04 C9 C 0 1 Y N N 74.308 51.791 14.889 -6.128 -3.134 2.155 C04 OQ7 9 OQ7 C05 C10 C 0 1 N N N 76.662 60.391 19.527 3.636 -2.651 -0.227 C05 OQ7 10 OQ7 C06 C11 C 0 1 N N N 77.697 60.219 18.655 3.819 -3.993 -0.957 C06 OQ7 11 OQ7 C07 C12 C 0 1 N N N 77.460 58.802 17.968 3.737 -3.688 -2.467 C07 OQ7 12 OQ7 C08 C13 C 0 1 N N N 75.882 58.598 18.041 4.118 -2.191 -2.573 C08 OQ7 13 OQ7 C09 C14 C 0 1 N N N 73.315 63.642 22.003 8.679 -0.860 -2.467 C09 OQ7 14 OQ7 C11 C15 C 0 1 N N N 70.812 52.430 12.452 -6.126 2.520 -3.543 C11 OQ7 15 OQ7 C14 C16 C 0 1 N N R 68.571 51.985 13.057 -7.525 1.719 -1.905 C14 OQ7 16 OQ7 C16 C17 C 0 1 N N N 67.299 53.579 14.253 -5.853 2.358 -0.385 C16 OQ7 17 OQ7 C18 C18 C 0 1 Y N N 69.111 58.748 20.054 3.766 3.088 2.950 C18 OQ7 18 OQ7 C19 C19 C 0 1 Y N N 69.073 58.942 21.566 5.115 3.340 3.117 C19 OQ7 19 OQ7 C23 C20 C 0 1 Y N N 69.616 59.877 19.155 3.236 2.980 1.678 C23 OQ7 20 OQ7 C25 C21 C 0 1 N N N 75.488 59.269 19.166 3.449 -1.577 -1.318 C25 OQ7 21 OQ7 C27 C22 C 0 1 N N S 74.198 60.043 18.929 4.152 -0.278 -0.918 C27 OQ7 22 OQ7 C29 C23 C 0 1 N N N 73.092 59.173 18.344 3.484 0.299 0.304 C29 OQ7 23 OQ7 C30 C24 C 0 1 Y N N 74.063 54.027 13.517 -4.249 -2.805 0.708 C30 OQ7 24 OQ7 C31 C25 C 0 1 Y N N 74.261 52.516 13.558 -5.599 -3.047 0.881 C31 OQ7 25 OQ7 C32 C26 C 0 1 Y N N 73.960 54.076 16.167 -3.959 -2.728 3.084 C32 OQ7 26 OQ7 C33 C27 C 0 1 Y N N 73.908 54.815 14.826 -3.429 -2.642 1.810 C33 OQ7 27 OQ7 C35 C28 C 0 1 N N N 73.709 56.329 14.790 -1.958 -2.378 1.621 C35 OQ7 28 OQ7 C38 C29 C 0 1 N N N 70.426 55.032 15.076 -3.668 0.005 0.369 C38 OQ7 29 OQ7 C40 C30 C 0 1 N N S 72.311 56.694 15.290 -1.717 -0.869 1.539 C40 OQ7 30 OQ7 C41 C31 C 0 1 N N S 72.120 58.199 15.129 -0.213 -0.595 1.474 C41 OQ7 31 OQ7 C42 C32 C 0 1 N N N 69.650 59.676 17.647 1.765 2.706 1.496 C42 OQ7 32 OQ7 C43 C33 C 0 1 N N N 70.805 58.660 15.755 0.027 0.914 1.392 C43 OQ7 33 OQ7 C44 C34 C 0 1 N N S 70.920 58.937 17.247 1.530 1.194 1.452 C44 OQ7 34 OQ7 N26 N1 N 0 1 N N N 73.733 60.568 20.199 5.559 -0.555 -0.620 N26 OQ7 35 OQ7 N39 N2 N 0 1 N N N 71.340 55.985 14.485 -2.364 -0.336 0.338 N39 OQ7 36 OQ7 N45 N3 N 0 1 N N N 72.053 59.799 17.540 2.179 0.634 0.264 N45 OQ7 37 OQ7 O02 O1 O 0 1 N N N 72.825 62.444 21.486 7.759 -0.842 -1.344 O02 OQ7 38 OQ7 O12 O2 O 0 1 N N N 69.638 52.256 11.907 -7.518 2.372 -3.191 O12 OQ7 39 OQ7 O15 O3 O 0 1 N N N 67.397 53.132 13.035 -7.169 2.652 -0.881 O15 OQ7 40 OQ7 O24 O4 O 0 1 N N N 73.889 62.751 19.535 6.115 -0.385 -2.763 O24 OQ7 41 OQ7 O28 O5 O 0 1 N N N 73.084 57.797 18.596 4.121 0.462 1.323 O28 OQ7 42 OQ7 O34 O6 O 0 1 N N N 70.515 54.733 16.222 -4.307 -0.131 1.393 O34 OQ7 43 OQ7 O36 O7 O 0 1 N N N 72.078 58.533 13.772 0.336 -1.228 0.316 O36 OQ7 44 OQ7 O37 O8 O 0 1 N N N 69.443 54.477 14.250 -4.262 0.495 -0.735 O37 OQ7 45 OQ7 H102 H1 H 0 0 N N N 71.063 50.996 13.985 -4.464 1.380 -2.713 H102 OQ7 46 OQ7 H101 H2 H 0 0 N N N 71.228 52.708 14.506 -5.425 0.493 -3.936 H101 OQ7 47 OQ7 H131 H3 H 0 0 N N N 68.897 51.274 14.868 -6.737 -0.357 -2.167 H131 OQ7 48 OQ7 H171 H4 H 0 0 N N N 68.718 53.417 15.856 -6.155 0.255 0.152 H171 OQ7 49 OQ7 H201 H5 H 0 0 N N N 69.498 60.389 23.250 6.987 3.681 2.143 H201 OQ7 50 OQ7 H211 H6 H 0 0 N N N 70.354 62.314 21.731 6.044 3.479 -0.123 H211 OQ7 51 OQ7 H221 H7 H 0 0 N N N 70.425 62.004 19.144 3.642 3.029 -0.420 H221 OQ7 52 OQ7 H031 H8 H 0 0 N N N 74.194 52.040 17.133 -5.721 -3.044 4.252 H031 OQ7 53 OQ7 H041 H9 H 0 0 N N N 74.448 50.720 14.913 -7.182 -3.325 2.290 H041 OQ7 54 OQ7 H051 H10 H 0 0 N N N 77.015 60.242 20.558 2.755 -2.691 0.413 H051 OQ7 55 OQ7 H052 H11 H 0 0 N N N 76.252 61.406 19.423 4.521 -2.427 0.370 H052 OQ7 56 OQ7 H062 H12 H 0 0 N N N 78.656 60.227 19.194 4.793 -4.420 -0.715 H062 OQ7 57 OQ7 H061 H13 H 0 0 N N N 77.695 61.016 17.897 3.027 -4.685 -0.671 H061 OQ7 58 OQ7 H071 H14 H 0 0 N N N 77.983 58.007 18.520 4.447 -4.303 -3.020 H071 OQ7 59 OQ7 H072 H15 H 0 0 N N N 77.805 58.811 16.924 2.723 -3.851 -2.834 H072 OQ7 60 OQ7 H081 H16 H 0 0 N N N 75.396 59.021 17.149 5.200 -2.064 -2.535 H081 OQ7 61 OQ7 H082 H17 H 0 0 N N N 75.634 57.529 18.122 3.708 -1.752 -3.483 H082 OQ7 62 OQ7 H091 H18 H 0 0 N N N 72.728 63.927 22.888 9.685 -1.077 -2.108 H091 OQ7 63 OQ7 H092 H19 H 0 0 N N N 74.370 63.514 22.288 8.372 -1.630 -3.175 H092 OQ7 64 OQ7 H093 H20 H 0 0 N N N 73.235 64.431 21.240 8.670 0.112 -2.960 H093 OQ7 65 OQ7 H111 H21 H 0 0 N N N 71.565 51.811 11.942 -5.686 3.360 -3.005 H111 OQ7 66 OQ7 H112 H22 H 0 0 N N N 71.107 53.488 12.393 -6.018 2.660 -4.619 H112 OQ7 67 OQ7 H141 H23 H 0 0 N N N 68.098 51.009 12.875 -8.490 1.254 -1.700 H141 OQ7 68 OQ7 H161 H24 H 0 0 N N N 66.958 54.625 14.266 -5.799 2.579 0.681 H161 OQ7 69 OQ7 H162 H25 H 0 0 N N N 66.610 52.962 14.848 -5.095 2.923 -0.926 H162 OQ7 70 OQ7 H181 H26 H 0 0 N N N 68.782 57.816 19.619 3.127 2.976 3.813 H181 OQ7 71 OQ7 H191 H27 H 0 0 N N N 68.721 58.144 22.203 5.530 3.424 4.111 H191 OQ7 72 OQ7 H251 H28 H 0 0 N N N 75.372 58.601 20.032 2.389 -1.398 -1.499 H251 OQ7 73 OQ7 H271 H29 H 0 0 N N N 74.403 60.872 18.235 4.088 0.437 -1.738 H271 OQ7 74 OQ7 H301 H30 H 0 0 N N N 74.032 54.543 12.569 -3.836 -2.738 -0.287 H301 OQ7 75 OQ7 H311 H31 H 0 0 N N N 74.368 51.961 12.638 -6.240 -3.170 0.021 H311 OQ7 76 OQ7 H321 H32 H 0 0 N N N 73.856 54.623 17.092 -3.318 -2.600 3.944 H321 OQ7 77 OQ7 H351 H33 H 0 0 N N N 74.461 56.809 15.434 -1.404 -2.789 2.465 H351 OQ7 78 OQ7 H352 H34 H 0 0 N N N 73.829 56.686 13.757 -1.619 -2.850 0.699 H352 OQ7 79 OQ7 H401 H35 H 0 0 N N N 72.214 56.420 16.351 -2.136 -0.386 2.422 H401 OQ7 80 OQ7 H411 H36 H 0 0 N N N 72.951 58.717 15.629 0.268 -0.992 2.368 H411 OQ7 81 OQ7 H422 H37 H 0 0 N N N 69.627 60.656 17.149 1.209 3.136 2.329 H422 OQ7 82 OQ7 H421 H38 H 0 0 N N N 68.774 59.087 17.338 1.425 3.154 0.562 H421 OQ7 83 OQ7 H431 H39 H 0 0 N N N 70.482 59.583 15.251 -0.377 1.296 0.454 H431 OQ7 84 OQ7 H432 H40 H 0 0 N N N 70.050 57.875 15.602 -0.468 1.406 2.229 H432 OQ7 85 OQ7 H441 H41 H 0 0 N N N 70.993 57.989 17.801 1.950 0.735 2.346 H441 OQ7 86 OQ7 H261 H42 H 0 0 N N N 73.572 59.949 20.968 5.839 -0.716 0.295 H261 OQ7 87 OQ7 H391 H43 H 0 0 N N N 71.300 56.157 13.501 -1.854 -0.227 -0.480 H391 OQ7 88 OQ7 H451 H44 H 0 0 N N N 72.113 60.743 17.216 1.670 0.503 -0.551 H451 OQ7 89 OQ7 H361 H45 H 0 0 N N N 71.959 59.471 13.680 -0.047 -0.923 -0.518 H361 OQ7 90 # # 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 OQ7 O12 C11 SING N N 1 OQ7 O12 C14 SING N N 2 OQ7 C11 C10 SING N N 3 OQ7 O15 C14 SING N N 4 OQ7 O15 C16 SING N N 5 OQ7 C14 C13 SING N N 6 OQ7 C30 C31 DOUB Y N 7 OQ7 C30 C33 SING Y N 8 OQ7 C31 C04 SING Y N 9 OQ7 O36 C41 SING N N 10 OQ7 C10 C13 SING N N 11 OQ7 C13 C17 SING N N 12 OQ7 O37 C17 SING N N 13 OQ7 O37 C38 SING N N 14 OQ7 C16 C17 SING N N 15 OQ7 N39 C38 SING N N 16 OQ7 N39 C40 SING N N 17 OQ7 C35 C33 SING N N 18 OQ7 C35 C40 SING N N 19 OQ7 C33 C32 DOUB Y N 20 OQ7 C04 C03 DOUB Y N 21 OQ7 C38 O34 DOUB N N 22 OQ7 C41 C40 SING N N 23 OQ7 C41 C43 SING N N 24 OQ7 C43 C44 SING N N 25 OQ7 C32 C03 SING Y N 26 OQ7 C44 N45 SING N N 27 OQ7 C44 C42 SING N N 28 OQ7 N45 C29 SING N N 29 OQ7 C42 C23 SING N N 30 OQ7 C07 C08 SING N N 31 OQ7 C07 C06 SING N N 32 OQ7 C08 C25 SING N N 33 OQ7 C29 O28 DOUB N N 34 OQ7 C29 C27 SING N N 35 OQ7 C06 C05 SING N N 36 OQ7 C27 C25 SING N N 37 OQ7 C27 N26 SING N N 38 OQ7 C23 C22 DOUB Y N 39 OQ7 C23 C18 SING Y N 40 OQ7 C25 C05 SING N N 41 OQ7 O24 C01 DOUB N N 42 OQ7 C22 C21 SING Y N 43 OQ7 C18 C19 DOUB Y N 44 OQ7 N26 C01 SING N N 45 OQ7 C01 O02 SING N N 46 OQ7 C21 C20 DOUB Y N 47 OQ7 O02 C09 SING N N 48 OQ7 C19 C20 SING Y N 49 OQ7 C10 H102 SING N N 50 OQ7 C10 H101 SING N N 51 OQ7 C13 H131 SING N N 52 OQ7 C17 H171 SING N N 53 OQ7 C20 H201 SING N N 54 OQ7 C21 H211 SING N N 55 OQ7 C22 H221 SING N N 56 OQ7 C03 H031 SING N N 57 OQ7 C04 H041 SING N N 58 OQ7 C05 H051 SING N N 59 OQ7 C05 H052 SING N N 60 OQ7 C06 H062 SING N N 61 OQ7 C06 H061 SING N N 62 OQ7 C07 H071 SING N N 63 OQ7 C07 H072 SING N N 64 OQ7 C08 H081 SING N N 65 OQ7 C08 H082 SING N N 66 OQ7 C09 H091 SING N N 67 OQ7 C09 H092 SING N N 68 OQ7 C09 H093 SING N N 69 OQ7 C11 H111 SING N N 70 OQ7 C11 H112 SING N N 71 OQ7 C14 H141 SING N N 72 OQ7 C16 H161 SING N N 73 OQ7 C16 H162 SING N N 74 OQ7 C18 H181 SING N N 75 OQ7 C19 H191 SING N N 76 OQ7 C25 H251 SING N N 77 OQ7 C27 H271 SING N N 78 OQ7 C30 H301 SING N N 79 OQ7 C31 H311 SING N N 80 OQ7 C32 H321 SING N N 81 OQ7 C35 H351 SING N N 82 OQ7 C35 H352 SING N N 83 OQ7 C40 H401 SING N N 84 OQ7 C41 H411 SING N N 85 OQ7 C42 H422 SING N N 86 OQ7 C42 H421 SING N N 87 OQ7 C43 H431 SING N N 88 OQ7 C43 H432 SING N N 89 OQ7 C44 H441 SING N N 90 OQ7 N26 H261 SING N N 91 OQ7 N39 H391 SING N N 92 OQ7 N45 H451 SING N N 93 OQ7 O36 H361 SING N N 94 # # 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 OQ7 SMILES ACDLabs 12.01 "C2C1C(COC1OC2)OC(=O)NC(Cc3ccccc3)C(CC(Cc4ccccc4)NC(C(C5CCCC5)NC(OC)=O)=O)O" OQ7 InChI InChI 1.03 "InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)35-25(18-22-10-4-2-5-11-22)20-28(38)27(19-23-12-6-3-7-13-23)36-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,39)(H,36,41)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1" OQ7 InChIKey InChI 1.03 PFQCUMURCZHTBY-NNDBWJOKSA-N OQ7 SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)Cc5ccccc5" OQ7 SMILES CACTVS 3.385 "COC(=O)N[CH](C1CCCC1)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)Cc5ccccc5" OQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O" OQ7 SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)NC(C1CCCC1)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O" # # 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 OQ7 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate" OQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[(1~{S})-2-[[(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]-1-cyclopentyl-2-oxidanylidene-ethyl]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 OQ7 "Create component" 2019-07-02 RCSB OQ7 "Initial release" 2020-07-01 RCSB ##