data_OP7 # _chem_comp.id OP7 _chem_comp.name "methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-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 OP7 _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 6PJF _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 OP7 C10 C1 C 0 1 Y N N 73.824 53.548 13.304 4.321 2.377 -0.993 C10 OP7 1 OP7 C13 C2 C 0 1 Y N N 74.898 52.404 15.912 5.465 3.970 0.956 C13 OP7 2 OP7 C15 C3 C 0 1 N N N 73.278 58.694 18.151 -3.683 0.418 0.313 C15 OP7 3 OP7 C17 C4 C 0 1 Y N N 69.837 59.387 18.860 -3.653 -0.861 3.052 C17 OP7 4 OP7 C20 C5 C 0 1 Y N N 69.970 60.301 21.763 -6.377 -0.789 3.519 C20 OP7 5 OP7 C21 C6 C 0 1 Y N N 69.861 58.816 21.436 -5.875 -1.541 2.473 C21 OP7 6 OP7 C22 C7 C 0 1 Y N N 69.794 58.360 19.984 -4.513 -1.572 2.235 C22 OP7 7 OP7 C24 C8 C 0 1 N N N 70.766 49.543 11.707 8.737 -1.511 -1.196 C24 OP7 8 OP7 C26 C9 C 0 1 N N R 75.514 61.634 20.064 -6.169 0.765 -3.431 C26 OP7 9 OP7 C28 C10 C 0 1 N N N 73.132 61.949 19.650 -5.509 -1.379 -4.036 C28 OP7 10 OP7 C01 C11 C 0 1 N N S 71.060 58.241 16.978 -1.791 0.239 1.839 C01 OP7 11 OP7 C02 C12 C 0 1 N N N 70.908 58.054 15.473 -0.271 0.282 1.674 C02 OP7 12 OP7 C03 C13 C 0 1 N N N 69.768 58.928 17.413 -2.169 -0.896 2.793 C03 OP7 13 OP7 C04 C14 C 0 1 N N S 72.200 57.663 14.779 0.116 1.492 0.821 C04 OP7 14 OP7 C05 C15 C 0 1 N N S 72.522 56.199 15.010 1.640 1.607 0.759 C05 OP7 15 OP7 C06 C16 C 0 1 N N N 70.730 54.379 15.100 3.463 0.022 0.443 C06 OP7 16 OP7 C07 C17 C 0 1 N N S 69.741 53.528 14.295 4.037 -1.230 -0.170 C07 OP7 17 OP7 C08 C18 C 0 1 N N N 73.880 55.952 14.378 2.026 2.817 -0.094 C08 OP7 18 OP7 C09 C19 C 0 1 Y N N 74.133 54.463 14.483 3.521 3.003 -0.055 C09 OP7 19 OP7 C11 C20 C 0 1 Y N N 74.062 52.051 13.427 5.692 2.547 -0.957 C11 OP7 20 OP7 C12 C21 C 0 1 Y N N 74.600 51.480 14.732 6.264 3.344 0.018 C12 OP7 21 OP7 C14 C22 C 0 1 Y N N 74.660 53.899 15.792 4.093 3.799 0.920 C14 OP7 22 OP7 C16 C23 C 0 1 N N R 75.203 59.544 19.356 -5.623 0.673 -1.053 C16 OP7 23 OP7 C18 C24 C 0 1 Y N N 69.943 60.872 19.182 -4.155 -0.115 4.102 C18 OP7 24 OP7 C19 C25 C 0 1 Y N N 70.006 61.328 20.634 -5.516 -0.079 4.335 C19 OP7 25 OP7 C23 C26 C 0 1 N N N 70.384 51.529 12.921 6.434 -1.340 -0.594 C23 OP7 26 OP7 C25 C27 C 0 1 N N N 76.498 59.917 18.853 -5.650 2.118 -1.614 C25 OP7 27 OP7 C27 C28 C 0 1 N N S 74.925 60.653 20.444 -6.343 -0.116 -2.169 C27 OP7 28 OP7 C29 C29 C 0 1 N N N 73.319 61.052 20.508 -5.539 -1.396 -2.487 C29 OP7 29 OP7 C41 C30 C 0 1 N N N 68.396 53.399 14.965 3.197 -2.436 0.254 C41 OP7 30 OP7 C42 C31 C 0 1 N N N 67.725 54.946 15.154 1.816 -2.408 -0.446 C42 OP7 31 OP7 C43 C32 C 0 1 N N N 66.387 54.805 14.940 1.386 -3.896 -0.413 C43 OP7 32 OP7 C44 C33 C 0 1 N N N 66.267 53.589 13.893 2.694 -4.674 -0.666 C44 OP7 33 OP7 C45 C34 C 0 1 N N N 67.554 52.667 14.177 3.846 -3.746 -0.242 C45 OP7 34 OP7 N30 N1 N 0 1 N N N 72.210 59.085 17.262 -2.418 0.010 0.534 N30 OP7 35 OP7 N31 N2 N 0 1 N N N 71.530 55.337 14.370 2.198 0.391 0.163 N31 OP7 36 OP7 N32 N3 N 0 1 N N N 70.349 52.218 14.189 5.417 -1.410 0.288 N32 OP7 37 OP7 O33 O1 O 0 1 N N N 72.032 57.896 13.412 -0.403 1.329 -0.501 O33 OP7 38 OP7 O34 O2 O 0 1 N N N 70.842 54.228 16.269 4.140 0.697 1.189 O34 OP7 39 OP7 O35 O3 O 0 1 N N N 73.284 57.626 18.680 -4.304 0.977 1.195 O35 OP7 40 OP7 O36 O4 O 0 1 N N N 74.290 59.660 18.319 -4.258 0.207 -0.886 O36 OP7 41 OP7 O37 O5 O 0 1 N N N 70.916 50.241 12.904 7.692 -1.605 -0.193 O37 OP7 42 OP7 O38 O6 O 0 1 N N N 69.969 52.054 11.941 6.216 -1.038 -1.751 O38 OP7 43 OP7 O39 O7 O 0 1 N N N 76.459 61.205 18.842 -5.433 1.935 -3.028 O39 OP7 44 OP7 O40 O8 O 0 1 N N N 74.438 62.647 19.534 -5.355 0.019 -4.355 O40 OP7 45 OP7 H101 H1 H 0 0 N N N 73.437 53.961 12.384 3.874 1.751 -1.752 H101 OP7 46 OP7 H131 H2 H 0 0 N N N 75.279 51.992 16.835 5.911 4.592 1.717 H131 OP7 47 OP7 H201 H3 H 0 0 N N N 70.022 60.626 22.792 -7.440 -0.765 3.705 H201 OP7 48 OP7 H211 H4 H 0 0 N N N 69.831 58.088 22.233 -6.547 -2.095 1.835 H211 OP7 49 OP7 H221 H5 H 0 0 N N N 69.716 57.308 19.752 -4.122 -2.151 1.412 H221 OP7 50 OP7 H241 H6 H 0 0 N N N 71.219 48.545 11.804 9.699 -1.749 -0.742 H241 OP7 51 OP7 H242 H7 H 0 0 N N N 69.696 49.439 11.475 8.532 -2.216 -2.002 H242 OP7 52 OP7 H243 H8 H 0 0 N N N 71.265 50.094 10.896 8.765 -0.498 -1.598 H243 OP7 53 OP7 H261 H9 H 0 0 N N N 76.131 62.133 20.826 -7.133 1.033 -3.865 H261 OP7 54 OP7 H281 H10 H 0 0 N N N 72.843 61.507 18.685 -4.660 -1.953 -4.410 H281 OP7 55 OP7 H282 H11 H 0 0 N N N 72.349 62.646 19.984 -6.443 -1.765 -4.443 H282 OP7 56 OP7 H011 H12 H 0 0 N N N 71.153 57.263 17.473 -2.139 1.188 2.247 H011 OP7 57 OP7 H021 H13 H 0 0 N N N 70.163 57.264 15.293 0.199 0.364 2.654 H021 OP7 58 OP7 H022 H14 H 0 0 N N N 70.552 59.000 15.039 0.068 -0.631 1.184 H022 OP7 59 OP7 H031 H15 H 0 0 N N N 68.933 58.220 17.303 -1.633 -0.772 3.734 H031 OP7 60 OP7 H032 H16 H 0 0 N N N 69.595 59.803 16.769 -1.900 -1.852 2.344 H032 OP7 61 OP7 H041 H17 H 0 0 N N N 73.020 58.277 15.179 -0.299 2.397 1.264 H041 OP7 62 OP7 H051 H18 H 0 0 N N N 72.572 55.995 16.090 2.036 1.732 1.767 H051 OP7 63 OP7 H071 H19 H 0 0 N N N 69.613 53.972 13.297 4.023 -1.141 -1.257 H071 OP7 64 OP7 H082 H20 H 0 0 N N N 73.871 56.263 13.323 1.708 2.652 -1.124 H082 OP7 65 OP7 H081 H21 H 0 0 N N N 74.659 56.510 14.919 1.539 3.709 0.299 H081 OP7 66 OP7 H111 H22 H 0 0 N N N 73.851 51.397 12.594 6.317 2.058 -1.689 H111 OP7 67 OP7 H121 H23 H 0 0 N N N 74.772 50.418 14.824 7.335 3.478 0.046 H121 OP7 68 OP7 H141 H24 H 0 0 N N N 74.863 54.553 16.627 3.469 4.288 1.653 H141 OP7 69 OP7 H161 H25 H 0 0 N N N 75.207 58.547 19.821 -6.173 0.609 -0.114 H161 OP7 70 OP7 H181 H26 H 0 0 N N N 69.973 61.599 18.384 -3.482 0.440 4.739 H181 OP7 71 OP7 H191 H27 H 0 0 N N N 70.076 62.381 20.865 -5.909 0.507 5.153 H191 OP7 72 OP7 H251 H28 H 0 0 N N N 77.297 59.554 19.517 -6.619 2.582 -1.431 H251 OP7 73 OP7 H252 H29 H 0 0 N N N 76.655 59.520 17.839 -4.849 2.714 -1.177 H252 OP7 74 OP7 H271 H30 H 0 0 N N N 75.225 60.274 21.432 -7.389 -0.315 -1.934 H271 OP7 75 OP7 H292 H31 H 0 0 N N N 73.062 61.427 21.510 -6.056 -2.282 -2.117 H292 OP7 76 OP7 H291 H32 H 0 0 N N N 72.701 60.172 20.276 -4.531 -1.335 -2.076 H291 OP7 77 OP7 H1 H33 H 0 1 N N N 68.515 52.961 15.967 3.078 -2.456 1.337 H1 OP7 78 OP7 H421 H35 H 0 0 N N N 68.158 55.642 14.421 1.113 -1.790 0.112 H421 OP7 79 OP7 H422 H36 H 0 0 N N N 67.912 55.322 16.171 1.910 -2.056 -1.473 H422 OP7 80 OP7 H431 H38 H 0 0 N N N 65.868 54.562 15.879 0.972 -4.152 0.562 H431 OP7 81 OP7 H432 H39 H 0 0 N N N 65.963 55.727 14.515 0.661 -4.101 -1.202 H432 OP7 82 OP7 H441 H40 H 0 0 N N N 65.340 53.022 14.064 2.708 -5.584 -0.067 H441 OP7 83 OP7 H442 H41 H 0 0 N N N 66.282 53.966 12.860 2.783 -4.920 -1.724 H442 OP7 84 OP7 H451 H42 H 0 0 N N N 68.051 52.408 13.230 4.494 -3.542 -1.094 H451 OP7 85 OP7 H452 H43 H 0 0 N N N 67.253 51.746 14.698 4.419 -4.206 0.562 H452 OP7 86 OP7 H301 H44 H 0 0 N N N 72.263 59.980 16.820 -1.921 -0.437 -0.170 H301 OP7 87 OP7 H311 H45 H 0 0 N N N 71.399 55.413 13.382 1.656 -0.149 -0.434 H311 OP7 88 OP7 H321 H46 H 0 0 N N N 70.747 51.788 14.999 5.598 -1.579 1.225 H321 OP7 89 OP7 H331 H47 H 0 0 N N N 72.828 57.660 12.950 -0.076 0.541 -0.957 H331 OP7 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 OP7 C10 C09 DOUB Y N 1 OP7 C10 C11 SING Y N 2 OP7 C13 C12 SING Y N 3 OP7 C13 C14 DOUB Y N 4 OP7 C15 N30 SING N N 5 OP7 C15 O35 DOUB N N 6 OP7 C15 O36 SING N N 7 OP7 C17 C22 DOUB Y N 8 OP7 C17 C03 SING N N 9 OP7 C17 C18 SING Y N 10 OP7 C20 C21 DOUB Y N 11 OP7 C20 C19 SING Y N 12 OP7 C21 C22 SING Y N 13 OP7 C24 O37 SING N N 14 OP7 C26 C27 SING N N 15 OP7 C26 O39 SING N N 16 OP7 C26 O40 SING N N 17 OP7 C28 C29 SING N N 18 OP7 C28 O40 SING N N 19 OP7 C01 C02 SING N N 20 OP7 C01 C03 SING N N 21 OP7 C01 N30 SING N N 22 OP7 C02 C04 SING N N 23 OP7 C04 C05 SING N N 24 OP7 C04 O33 SING N N 25 OP7 C05 C08 SING N N 26 OP7 C05 N31 SING N N 27 OP7 C06 C07 SING N N 28 OP7 C06 N31 SING N N 29 OP7 C06 O34 DOUB N N 30 OP7 C07 C41 SING N N 31 OP7 C07 N32 SING N N 32 OP7 C08 C09 SING N N 33 OP7 C09 C14 SING Y N 34 OP7 C11 C12 DOUB Y N 35 OP7 C16 C25 SING N N 36 OP7 C16 C27 SING N N 37 OP7 C16 O36 SING N N 38 OP7 C18 C19 DOUB Y N 39 OP7 C23 N32 SING N N 40 OP7 C23 O37 SING N N 41 OP7 C23 O38 DOUB N N 42 OP7 C25 O39 SING N N 43 OP7 C27 C29 SING N N 44 OP7 C41 C45 SING N N 45 OP7 C42 C43 SING N N 46 OP7 C43 C44 SING N N 47 OP7 C44 C45 SING N N 48 OP7 C10 H101 SING N N 49 OP7 C13 H131 SING N N 50 OP7 C20 H201 SING N N 51 OP7 C21 H211 SING N N 52 OP7 C22 H221 SING N N 53 OP7 C24 H241 SING N N 54 OP7 C24 H242 SING N N 55 OP7 C24 H243 SING N N 56 OP7 C26 H261 SING N N 57 OP7 C28 H281 SING N N 58 OP7 C28 H282 SING N N 59 OP7 C01 H011 SING N N 60 OP7 C02 H021 SING N N 61 OP7 C02 H022 SING N N 62 OP7 C03 H031 SING N N 63 OP7 C03 H032 SING N N 64 OP7 C04 H041 SING N N 65 OP7 C05 H051 SING N N 66 OP7 C07 H071 SING N N 67 OP7 C08 H082 SING N N 68 OP7 C08 H081 SING N N 69 OP7 C11 H111 SING N N 70 OP7 C12 H121 SING N N 71 OP7 C14 H141 SING N N 72 OP7 C16 H161 SING N N 73 OP7 C18 H181 SING N N 74 OP7 C19 H191 SING N N 75 OP7 C25 H251 SING N N 76 OP7 C25 H252 SING N N 77 OP7 C27 H271 SING N N 78 OP7 C29 H292 SING N N 79 OP7 C29 H291 SING N N 80 OP7 C41 H1 SING N N 81 OP7 C42 H421 SING N N 82 OP7 C42 H422 SING N N 83 OP7 C43 H431 SING N N 84 OP7 C43 H432 SING N N 85 OP7 C44 H441 SING N N 86 OP7 C44 H442 SING N N 87 OP7 C45 H451 SING N N 88 OP7 C45 H452 SING N N 89 OP7 N30 H301 SING N N 90 OP7 N31 H311 SING N N 91 OP7 N32 H321 SING N N 92 OP7 O33 H331 SING N N 93 OP7 C42 C41 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 OP7 SMILES ACDLabs 12.01 "c5c(CC(C(CC(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)NC(C(C4CCCC4)NC(OC)=O)=O)cccc5" OP7 InChI InChI 1.03 "InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)36-27(19-23-12-6-3-7-13-23)28(38)20-25(18-22-10-4-2-5-11-22)35-34(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,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1" OP7 InChIKey InChI 1.03 ZRLPHWQOZNLOMW-NNDBWJOKSA-N OP7 SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45" OP7 SMILES CACTVS 3.385 "COC(=O)N[CH](C1CCCC1)C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45" OP7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O" OP7 SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)NC(C1CCCC1)C(=O)NC(Cc2ccccc2)C(CC(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 OP7 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate" OP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[(1~{S})-2-[[(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]-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 OP7 "Create component" 2019-07-02 RCSB OP7 "Initial release" 2020-07-01 RCSB ##