data_OQP # _chem_comp.id OQP _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H43 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 609.710 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OQP _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 6PJN _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 OQP C15 C1 C 0 1 N N R 75.357 60.074 18.996 5.230 1.316 -0.182 C15 OQP 1 OQP C17 C2 C 0 1 Y N N 73.951 51.752 16.522 -6.024 1.819 -3.291 C17 OQP 2 OQP C20 C3 C 0 1 Y N N 73.885 52.598 13.601 -4.726 2.529 -0.955 C20 OQP 3 OQP C21 C4 C 0 1 Y N N 73.978 53.658 14.701 -3.999 2.072 -2.039 C21 OQP 4 OQP C24 C5 C 0 1 N N N 70.224 52.591 13.390 -2.794 -2.108 1.918 C24 OQP 5 OQP C26 C6 C 0 1 N N N 69.298 54.238 15.130 -4.356 -0.272 1.565 C26 OQP 6 OQP C28 C7 C 0 1 N N N 70.615 54.926 15.598 -3.885 -0.000 0.159 C28 OQP 7 OQP C01 C8 C 0 1 Y N N 69.602 59.403 20.499 4.864 -3.608 -2.526 C01 OQP 8 OQP C02 C9 C 0 1 Y N N 69.601 60.906 20.697 5.791 -3.336 -1.537 C02 OQP 9 OQP C03 C10 C 0 1 N N N 68.540 55.142 14.059 -5.616 -1.162 1.538 C03 OQP 10 OQP C04 C11 C 0 1 N N N 67.001 54.772 14.243 -6.490 -0.619 2.695 C04 OQP 11 OQP C05 C12 C 0 1 N N N 66.883 54.330 15.538 -6.256 0.910 2.612 C05 OQP 12 OQP C06 C13 C 0 1 N N N 68.408 54.153 16.175 -4.763 1.046 2.248 C06 OQP 13 OQP C07 C14 C 0 1 N N N 70.502 50.724 11.989 -1.264 -3.934 2.062 C07 OQP 14 OQP C08 C15 C 0 1 N N N 73.293 61.247 20.186 5.137 1.645 2.312 C08 OQP 15 OQP C09 C16 C 0 1 N N N 73.067 62.211 19.404 5.806 2.772 3.161 C09 OQP 16 OQP C11 C17 C 0 1 N N S 74.886 61.017 20.171 6.065 1.640 1.071 C11 OQP 17 OQP C12 C18 C 0 1 N N R 75.413 62.132 19.941 6.420 3.145 0.920 C12 OQP 18 OQP C14 C19 C 0 1 N N N 76.698 60.657 18.637 5.236 2.632 -0.990 C14 OQP 19 OQP C16 C20 C 0 1 Y N N 74.015 53.231 16.168 -4.648 1.717 -3.207 C16 OQP 20 OQP C18 C21 C 0 1 Y N N 73.864 50.699 15.433 -6.751 2.281 -2.210 C18 OQP 21 OQP C19 C22 C 0 1 Y N N 73.829 51.119 13.975 -6.102 2.636 -1.042 C19 OQP 22 OQP C29 C23 C 0 1 Y N N 69.962 61.256 18.111 4.027 -2.637 -0.077 C29 OQP 23 OQP C30 C24 C 0 1 Y N N 69.774 61.832 19.511 5.372 -2.850 -0.312 C30 OQP 24 OQP C31 C25 C 0 1 Y N N 69.783 58.810 19.108 3.519 -3.390 -2.292 C31 OQP 25 OQP C32 C26 C 0 1 Y N N 69.971 59.739 17.903 3.101 -2.899 -1.070 C32 OQP 26 OQP C34 C27 C 0 1 N N N 70.150 59.152 16.505 1.634 -2.666 -0.813 C34 OQP 27 OQP C37 C28 C 0 1 N N N 73.547 59.201 17.736 3.230 0.087 -0.616 C37 OQP 28 OQP C39 C29 C 0 1 N N S 71.529 58.511 16.353 1.269 -1.233 -1.205 C39 OQP 29 OQP C40 C30 C 0 1 N N S 71.706 58.127 14.889 -0.242 -1.035 -1.063 C40 OQP 30 OQP C41 C31 C 0 1 N N N 74.032 55.138 14.350 -2.500 1.954 -1.944 C41 OQP 31 OQP C42 C32 C 0 1 N N N 72.991 57.338 14.659 -0.607 0.398 -1.455 C42 OQP 32 OQP C43 C33 C 0 1 N N S 72.891 55.868 15.055 -2.128 0.561 -1.433 C43 OQP 33 OQP N25 N1 N 0 1 N N N 69.551 52.888 14.643 -3.294 -0.927 2.332 N25 OQP 34 OQP N38 N2 N 0 1 N N N 72.541 59.481 16.728 1.970 -0.293 -0.327 N38 OQP 35 OQP N44 N3 N 0 1 N N N 71.648 55.242 14.634 -2.617 0.398 -0.061 N44 OQP 36 OQP O10 O1 O 0 1 N N N 74.295 63.068 19.490 6.224 3.756 2.202 O10 OQP 37 OQP O13 O2 O 0 1 N N N 76.501 61.932 18.722 5.443 3.666 -0.007 O13 OQP 38 OQP O22 O3 O 0 1 N N N 70.315 53.386 12.514 -3.286 -2.674 0.961 O22 OQP 39 OQP O23 O4 O 0 1 N N N 70.784 51.322 13.221 -1.750 -2.661 2.563 O23 OQP 40 OQP O27 O5 O 0 1 N N N 70.772 55.186 16.740 -4.648 -0.141 -0.773 O27 OQP 41 OQP O33 O6 O 0 1 N N N 73.519 58.198 18.376 3.785 -0.350 -1.605 O33 OQP 42 OQP O35 O7 O 0 1 N N N 71.788 59.304 14.130 -0.627 -1.270 0.293 O35 OQP 43 OQP O36 O8 O 0 1 N N N 74.551 60.164 17.914 3.875 0.951 0.190 O36 OQP 44 OQP H151 H1 H 0 0 N N N 75.468 59.045 19.368 5.696 0.515 -0.755 H151 OQP 45 OQP H171 H2 H 0 0 N N N 73.968 51.449 17.559 -6.531 1.542 -4.203 H171 OQP 46 OQP H201 H3 H 0 0 N N N 73.859 52.895 12.563 -4.219 2.806 -0.043 H201 OQP 47 OQP H011 H4 H 0 0 N N N 69.474 58.749 21.349 5.191 -3.989 -3.482 H011 OQP 48 OQP H021 H5 H 0 0 N N N 69.476 61.318 21.688 6.841 -3.504 -1.720 H021 OQP 49 OQP H032 H6 H 0 0 N N N 68.878 54.903 13.040 -6.136 -1.057 0.586 H032 OQP 50 OQP H031 H7 H 0 0 N N N 68.710 56.210 14.261 -5.351 -2.204 1.716 H031 OQP 51 OQP H041 H8 H 0 0 N N N 66.370 55.658 14.080 -7.540 -0.859 2.532 H041 OQP 52 OQP H042 H9 H 0 0 N N N 66.709 53.980 13.538 -6.148 -1.010 3.654 H042 OQP 53 OQP H051 H10 H 0 0 N N N 66.316 55.063 16.130 -6.880 1.349 1.833 H051 OQP 54 OQP H052 H11 H 0 0 N N N 66.360 53.363 15.554 -6.458 1.380 3.574 H052 OQP 55 OQP H062 H12 H 0 0 N N N 68.499 53.174 16.669 -4.171 1.197 3.150 H062 OQP 56 OQP H061 H13 H 0 0 N N N 68.606 54.952 16.905 -4.620 1.881 1.563 H061 OQP 57 OQP H071 H14 H 0 0 N N N 70.980 49.734 11.943 -0.940 -3.818 1.028 H071 OQP 58 OQP H072 H15 H 0 0 N N N 69.414 50.611 11.877 -0.423 -4.267 2.671 H072 OQP 59 OQP H073 H16 H 0 0 N N N 70.891 51.356 11.177 -2.064 -4.673 2.111 H073 OQP 60 OQP H082 H17 H 0 0 N N N 72.953 61.494 21.203 5.182 0.685 2.827 H082 OQP 61 OQP H081 H18 H 0 0 N N N 72.774 60.343 19.835 4.109 1.903 2.057 H081 OQP 62 OQP H091 H19 H 0 0 N N N 72.179 62.773 19.728 5.079 3.201 3.850 H091 OQP 63 OQP H092 H20 H 0 0 N N N 72.918 61.850 18.376 6.667 2.389 3.709 H092 OQP 64 OQP H111 H21 H 0 0 N N N 75.184 60.568 21.130 6.932 0.989 1.187 H111 OQP 65 OQP H121 H22 H 0 0 N N N 75.938 62.570 20.803 7.438 3.287 0.557 H121 OQP 66 OQP H141 H23 H 0 0 N N N 76.991 60.371 17.616 6.050 2.629 -1.715 H141 OQP 67 OQP H142 H24 H 0 0 N N N 77.472 60.330 19.346 4.279 2.773 -1.493 H142 OQP 68 OQP H161 H25 H 0 0 N N N 74.086 53.974 16.949 -4.080 1.360 -4.053 H161 OQP 69 OQP H181 H26 H 0 0 N N N 73.827 49.652 15.695 -7.825 2.364 -2.277 H181 OQP 70 OQP H191 H27 H 0 0 N N N 73.764 50.370 13.200 -6.669 2.993 -0.196 H191 OQP 71 OQP H291 H28 H 0 0 N N N 70.089 61.918 17.267 3.699 -2.257 0.880 H291 OQP 72 OQP H301 H29 H 0 0 N N N 69.764 62.902 19.657 6.096 -2.637 0.460 H301 OQP 73 OQP H311 H30 H 0 0 N N N 69.779 57.739 18.971 2.795 -3.602 -3.065 H311 OQP 74 OQP H342 H31 H 0 0 N N N 70.043 59.955 15.761 1.046 -3.366 -1.406 H342 OQP 75 OQP H341 H32 H 0 0 N N N 69.377 58.388 16.334 1.422 -2.818 0.245 H341 OQP 76 OQP H391 H33 H 0 0 N N N 71.594 57.613 16.985 1.563 -1.053 -2.239 H391 OQP 77 OQP H401 H34 H 0 0 N N N 70.848 57.516 14.571 -0.763 -1.734 -1.716 H401 OQP 78 OQP H411 H35 H 0 0 N N N 74.994 55.558 14.678 -2.060 2.109 -2.930 H411 OQP 79 OQP H412 H36 H 0 0 N N N 73.930 55.261 13.262 -2.119 2.708 -1.255 H412 OQP 80 OQP H422 H37 H 0 0 N N N 73.245 57.393 13.590 -0.157 1.095 -0.748 H422 OQP 81 OQP H421 H38 H 0 0 N N N 73.794 57.803 15.251 -0.234 0.607 -2.458 H421 OQP 82 OQP H431 H39 H 0 0 N N N 73.017 55.775 16.144 -2.584 -0.194 -2.073 H431 OQP 83 OQP H251 H40 H 0 0 N N N 69.243 52.120 15.205 -2.950 -0.511 3.138 H251 OQP 84 OQP H381 H41 H 0 0 N N N 72.545 60.373 16.276 1.527 0.057 0.461 H381 OQP 85 OQP H441 H42 H 0 0 N N N 71.505 55.027 13.668 -2.027 0.577 0.688 H441 OQP 86 OQP H351 H43 H 0 0 N N N 70.998 59.817 14.254 -0.201 -0.682 0.931 H351 OQP 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 OQP C07 O23 SING N N 1 OQP O22 C24 DOUB N N 2 OQP O23 C24 SING N N 3 OQP C24 N25 SING N N 4 OQP C20 C19 DOUB Y N 5 OQP C20 C21 SING Y N 6 OQP C19 C18 SING Y N 7 OQP C03 C04 SING N N 8 OQP C03 C26 SING N N 9 OQP O35 C40 SING N N 10 OQP C04 C05 SING N N 11 OQP C41 C21 SING N N 12 OQP C41 C43 SING N N 13 OQP N44 C43 SING N N 14 OQP N44 C28 SING N N 15 OQP N25 C26 SING N N 16 OQP C42 C40 SING N N 17 OQP C42 C43 SING N N 18 OQP C21 C16 DOUB Y N 19 OQP C40 C39 SING N N 20 OQP C26 C28 SING N N 21 OQP C26 C06 SING N N 22 OQP C18 C17 DOUB Y N 23 OQP C05 C06 SING N N 24 OQP C28 O27 DOUB N N 25 OQP C16 C17 SING Y N 26 OQP C39 C34 SING N N 27 OQP C39 N38 SING N N 28 OQP C34 C32 SING N N 29 OQP N38 C37 SING N N 30 OQP C37 O36 SING N N 31 OQP C37 O33 DOUB N N 32 OQP C32 C29 DOUB Y N 33 OQP C32 C31 SING Y N 34 OQP O36 C15 SING N N 35 OQP C29 C30 SING Y N 36 OQP C14 O13 SING N N 37 OQP C14 C15 SING N N 38 OQP O13 C12 SING N N 39 OQP C15 C11 SING N N 40 OQP C31 C01 DOUB Y N 41 OQP C09 O10 SING N N 42 OQP C09 C08 SING N N 43 OQP O10 C12 SING N N 44 OQP C30 C02 DOUB Y N 45 OQP C12 C11 SING N N 46 OQP C11 C08 SING N N 47 OQP C01 C02 SING Y N 48 OQP C15 H151 SING N N 49 OQP C17 H171 SING N N 50 OQP C20 H201 SING N N 51 OQP C01 H011 SING N N 52 OQP C02 H021 SING N N 53 OQP C03 H032 SING N N 54 OQP C03 H031 SING N N 55 OQP C04 H041 SING N N 56 OQP C04 H042 SING N N 57 OQP C05 H051 SING N N 58 OQP C05 H052 SING N N 59 OQP C06 H062 SING N N 60 OQP C06 H061 SING N N 61 OQP C07 H071 SING N N 62 OQP C07 H072 SING N N 63 OQP C07 H073 SING N N 64 OQP C08 H082 SING N N 65 OQP C08 H081 SING N N 66 OQP C09 H091 SING N N 67 OQP C09 H092 SING N N 68 OQP C11 H111 SING N N 69 OQP C12 H121 SING N N 70 OQP C14 H141 SING N N 71 OQP C14 H142 SING N N 72 OQP C16 H161 SING N N 73 OQP C18 H181 SING N N 74 OQP C19 H191 SING N N 75 OQP C29 H291 SING N N 76 OQP C30 H301 SING N N 77 OQP C31 H311 SING N N 78 OQP C34 H342 SING N N 79 OQP C34 H341 SING N N 80 OQP C39 H391 SING N N 81 OQP C40 H401 SING N N 82 OQP C41 H411 SING N N 83 OQP C41 H412 SING N N 84 OQP C42 H422 SING N N 85 OQP C42 H421 SING N N 86 OQP C43 H431 SING N N 87 OQP N25 H251 SING N N 88 OQP N38 H381 SING N N 89 OQP N44 H441 SING N N 90 OQP O35 H351 SING N N 91 # # 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 OQP SMILES ACDLabs 12.01 "C2(C1CCOC1OC2)OC(=O)NC(Cc3ccccc3)C(CC(Cc4ccccc4)NC(C5(CCCC5)NC(=O)OC)=O)O" OQP InChI InChI 1.03 "InChI=1S/C33H43N3O8/c1-41-32(40)36-33(15-8-9-16-33)30(38)34-24(18-22-10-4-2-5-11-22)20-27(37)26(19-23-12-6-3-7-13-23)35-31(39)44-28-21-43-29-25(28)14-17-42-29/h2-7,10-13,24-29,37H,8-9,14-21H2,1H3,(H,34,38)(H,35,39)(H,36,40)/t24-,25-,26-,27-,28-,29+/m0/s1" OQP InChIKey InChI 1.03 RTQWXKCFXHCIFO-VEIVPZTASA-N OQP SMILES_CANONICAL CACTVS 3.385 "COC(=O)NC1(CCCC1)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" OQP SMILES CACTVS 3.385 "COC(=O)NC1(CCCC1)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)Cc5ccccc5" OQP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)NC1(CCCC1)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" OQP SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)NC1(CCCC1)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 OQP "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate" OQP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[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]carbamoyl]cyclopentyl]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 OQP "Create component" 2019-07-02 RCSB OQP "Initial release" 2020-07-01 RCSB ##