data_OR1 # _chem_comp.id OR1 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H42 N2 O7" _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 602.717 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OR1 _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 6PJC _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 OR1 C10 C1 C 0 1 N N N 18.294 -11.748 28.925 1.678 2.909 0.845 C10 OR1 1 OR1 C13 C2 C 0 1 Y N N 18.421 -13.990 27.518 3.991 2.984 -0.108 C13 OR1 2 OR1 C15 C3 C 0 1 Y N N 19.276 -16.214 28.622 5.857 3.724 1.198 C15 OR1 3 OR1 C17 C4 C 0 1 Y N N 19.181 -13.973 30.047 3.663 3.684 2.158 C17 OR1 4 OR1 C21 C5 C 0 1 N N R 19.880 -9.040 34.535 -5.766 0.540 -0.886 C21 OR1 5 OR1 C22 C6 C 0 1 Y N N 14.365 -9.385 34.355 -3.622 -2.065 2.534 C22 OR1 6 OR1 C24 C7 C 0 1 Y N N 14.734 -10.333 36.795 -5.531 -1.905 3.970 C24 OR1 7 OR1 C26 C8 C 0 1 Y N N 14.519 -7.731 36.388 -5.784 -2.704 1.727 C26 OR1 8 OR1 C28 C9 C 0 1 N N N 20.970 -8.683 34.107 -5.916 2.069 -1.044 C28 OR1 9 OR1 C02 C10 C 0 1 N N S 15.548 -10.002 32.254 -1.878 -0.475 1.774 C02 OR1 10 OR1 C03 C11 C 0 1 N N N 15.363 -9.979 30.721 -0.369 -0.249 1.658 C03 OR1 11 OR1 C04 C12 C 0 1 N N N 14.186 -9.631 32.858 -2.144 -1.885 2.303 C04 OR1 12 OR1 C05 C13 C 0 1 N N S 16.692 -10.170 29.990 -0.099 1.200 1.249 C05 OR1 13 OR1 C06 C14 C 0 1 N N S 17.038 -11.649 29.816 1.409 1.460 1.254 C06 OR1 14 OR1 C08 C15 C 0 1 N N N 15.262 -13.404 30.146 3.359 0.226 0.474 C08 OR1 15 OR1 C12 C16 C 0 1 Y N N 18.640 -13.234 28.823 3.151 3.200 0.969 C12 OR1 16 OR1 C14 C17 C 0 1 Y N N 18.744 -15.476 27.413 5.344 3.245 0.007 C14 OR1 17 OR1 C16 C18 C 0 1 Y N N 19.508 -15.464 29.942 5.017 3.941 2.274 C16 OR1 18 OR1 C18 C19 C 0 1 N N N 17.802 -9.548 33.382 -3.795 0.025 0.356 C18 OR1 19 OR1 C23 C20 C 0 1 Y N N 14.558 -10.561 35.299 -4.174 -1.745 3.760 C23 OR1 20 OR1 C25 C21 C 0 1 Y N N 14.723 -8.910 37.343 -6.336 -2.383 2.953 C25 OR1 21 OR1 C27 C22 C 0 1 Y N N 14.340 -7.966 34.892 -4.427 -2.544 1.517 C27 OR1 22 OR1 C30 C23 C 0 1 N N R 20.150 -7.155 35.762 -6.874 1.215 -2.959 C30 OR1 23 OR1 C31 C24 C 0 1 N N S 19.588 -8.183 35.887 -6.452 -0.036 -2.140 C31 OR1 24 OR1 C33 C25 C 0 1 N N N 17.959 -6.352 35.858 -5.947 -0.346 -4.456 C33 OR1 25 OR1 C34 C26 C 0 1 N N N 18.053 -7.808 36.048 -5.379 -0.680 -3.053 C34 OR1 26 OR1 C35 C27 C 0 1 N N N 14.156 -14.259 29.519 4.032 -0.705 -0.502 C35 OR1 27 OR1 C37 C28 C 0 1 Y N N 11.314 -16.400 25.834 7.682 -3.385 -2.481 C37 OR1 28 OR1 C38 C29 C 0 1 Y N N 10.696 -15.414 26.818 7.624 -2.031 -2.756 C38 OR1 29 OR1 C39 C30 C 0 1 Y N N 11.585 -14.501 27.649 6.858 -1.196 -1.964 C39 OR1 30 OR1 C40 C31 C 0 1 Y N N 13.095 -14.578 27.473 6.147 -1.718 -0.893 C40 OR1 31 OR1 C41 C32 C 0 1 Y N N 13.719 -15.572 26.499 6.207 -3.077 -0.620 C41 OR1 32 OR1 C42 C33 C 0 1 Y N N 12.821 -16.476 25.675 6.970 -3.908 -1.418 C42 OR1 33 OR1 C43 C34 C 0 1 N N N 10.993 -13.502 28.642 6.796 0.279 -2.264 C43 OR1 34 OR1 C44 C35 C 0 1 N N N 15.241 -15.613 26.373 5.436 -3.647 0.543 C44 OR1 35 OR1 N01 N1 N 0 1 N N N 16.646 -9.107 32.609 -2.497 -0.322 0.455 N01 OR1 36 OR1 N07 N2 N 0 1 N N N 15.979 -12.484 29.282 2.063 0.555 0.306 N07 OR1 37 OR1 O09 O1 O 0 1 N N N 16.650 -9.480 28.770 -0.618 1.429 -0.062 O09 OR1 38 OR1 O11 O2 O 0 1 N N N 15.495 -13.490 31.307 3.984 0.678 1.410 O11 OR1 39 OR1 O19 O3 O 0 1 N N N 17.880 -10.618 33.880 -4.452 0.212 1.361 O19 OR1 40 OR1 O20 O4 O 0 1 N N N 18.828 -8.635 33.561 -4.364 0.165 -0.856 O20 OR1 41 OR1 O29 O5 O 0 1 N N N 21.041 -7.243 34.537 -6.036 2.283 -2.465 O29 OR1 42 OR1 O32 O6 O 0 1 N N N 19.126 -5.948 35.463 -6.542 0.954 -4.329 O32 OR1 43 OR1 O36 O7 O 0 1 N N N 13.904 -13.743 28.236 5.394 -0.899 -0.113 O36 OR1 44 OR1 H101 H1 H 0 0 N N N 19.128 -11.194 29.381 1.363 3.060 -0.187 H101 OR1 45 OR1 H102 H2 H 0 0 N N N 18.084 -11.338 27.926 1.119 3.580 1.497 H102 OR1 46 OR1 H131 H3 H 0 0 N N N 18.032 -13.467 26.657 3.591 2.606 -1.037 H131 OR1 47 OR1 H151 H4 H 0 0 N N N 19.493 -17.270 28.557 6.914 3.924 1.289 H151 OR1 48 OR1 H171 H5 H 0 0 N N N 19.331 -13.447 30.978 3.007 3.854 2.999 H171 OR1 49 OR1 H211 H6 H 0 0 N N N 19.796 -10.111 34.771 -6.272 0.199 0.017 H211 OR1 50 OR1 H241 H7 H 0 0 N N N 14.865 -11.172 37.462 -5.963 -1.654 4.927 H241 OR1 51 OR1 H261 H8 H 0 0 N N N 14.502 -6.724 36.777 -6.413 -3.077 0.932 H261 OR1 52 OR1 H281 H9 H 0 0 N N N 21.784 -9.271 34.556 -6.812 2.418 -0.531 H281 OR1 53 OR1 H282 H10 H 0 0 N N N 21.014 -8.772 33.012 -5.034 2.579 -0.657 H282 OR1 54 OR1 H021 H11 H 0 0 N N N 15.798 -11.029 32.559 -2.302 0.257 2.462 H021 OR1 55 OR1 H032 H12 H 0 0 N N N 14.931 -9.011 30.428 0.104 -0.449 2.620 H032 OR1 56 OR1 H031 H13 H 0 0 N N N 14.677 -10.789 30.432 0.042 -0.922 0.905 H031 OR1 57 OR1 H042 H14 H 0 0 N N N 13.803 -8.719 32.376 -1.609 -2.028 3.242 H042 OR1 58 OR1 H041 H15 H 0 0 N N N 13.474 -10.455 32.701 -1.798 -2.618 1.574 H041 OR1 59 OR1 H051 H16 H 0 0 N N N 17.476 -9.726 30.621 -0.586 1.873 1.955 H051 OR1 60 OR1 H061 H17 H 0 0 N N N 17.314 -12.037 30.807 1.804 1.285 2.255 H061 OR1 61 OR1 H141 H18 H 0 0 N N N 18.594 -15.999 26.480 6.000 3.076 -0.834 H141 OR1 62 OR1 H161 H19 H 0 0 N N N 19.903 -15.990 30.798 5.418 4.310 3.207 H161 OR1 63 OR1 H231 H20 H 0 0 N N N 14.570 -11.567 34.906 -3.545 -1.371 4.554 H231 OR1 64 OR1 H251 H21 H 0 0 N N N 14.859 -8.735 38.400 -7.396 -2.506 3.116 H251 OR1 65 OR1 H271 H22 H 0 0 N N N 14.197 -7.131 34.222 -3.995 -2.793 0.559 H271 OR1 66 OR1 H301 H23 H 0 0 N N N 20.765 -6.864 36.626 -7.933 1.442 -2.836 H301 OR1 67 OR1 H311 H24 H 0 0 N N N 19.895 -8.790 36.752 -7.285 -0.699 -1.904 H311 OR1 68 OR1 H331 H25 H 0 0 N N N 17.690 -5.863 36.806 -5.146 -0.334 -5.195 H331 OR1 69 OR1 H332 H26 H 0 0 N N N 17.200 -6.118 35.097 -6.710 -1.071 -4.738 H332 OR1 70 OR1 H341 H27 H 0 0 N N N 17.697 -8.084 37.051 -4.405 -0.215 -2.903 H341 OR1 71 OR1 H342 H28 H 0 0 N N N 17.452 -8.330 35.289 -5.326 -1.758 -2.898 H342 OR1 72 OR1 H351 H29 H 0 0 N N N 13.245 -14.204 30.132 3.515 -1.665 -0.505 H351 OR1 73 OR1 H352 H30 H 0 0 N N N 14.486 -15.306 29.445 3.998 -0.271 -1.501 H352 OR1 74 OR1 H371 H31 H 0 0 N N N 10.677 -17.047 25.248 8.281 -4.035 -3.101 H371 OR1 75 OR1 H381 H32 H 0 0 N N N 9.623 -15.363 26.926 8.178 -1.625 -3.589 H381 OR1 76 OR1 H421 H33 H 0 0 N N N 13.255 -17.174 24.975 7.016 -4.966 -1.205 H421 OR1 77 OR1 H432 H34 H 0 0 N N N 10.896 -13.978 29.629 5.973 0.476 -2.951 H432 OR1 78 OR1 H433 H35 H 0 0 N N N 11.655 -12.627 28.721 6.637 0.831 -1.338 H433 OR1 79 OR1 H431 H36 H 0 0 N N N 10.001 -13.181 28.291 7.734 0.597 -2.720 H431 OR1 80 OR1 H442 H37 H 0 0 N N N 15.564 -14.907 25.593 4.441 -3.943 0.208 H442 OR1 81 OR1 H443 H38 H 0 0 N N N 15.696 -15.331 27.334 5.961 -4.517 0.936 H443 OR1 82 OR1 H441 H39 H 0 0 N N N 15.559 -16.630 26.101 5.346 -2.892 1.324 H441 OR1 83 OR1 H011 H40 H 0 0 N N N 16.604 -8.154 32.310 -1.972 -0.472 -0.347 H011 OR1 84 OR1 H071 H41 H 0 0 N N N 15.741 -12.425 28.312 1.564 0.193 -0.443 H071 OR1 85 OR1 H091 H42 H 0 0 N N N 16.432 -8.569 28.928 -0.228 0.863 -0.743 H091 OR1 86 # # 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 OR1 C42 C37 DOUB Y N 1 OR1 C42 C41 SING Y N 2 OR1 C37 C38 SING Y N 3 OR1 C44 C41 SING N N 4 OR1 C41 C40 DOUB Y N 5 OR1 C38 C39 DOUB Y N 6 OR1 C14 C13 DOUB Y N 7 OR1 C14 C15 SING Y N 8 OR1 C40 C39 SING Y N 9 OR1 C40 O36 SING N N 10 OR1 C13 C12 SING Y N 11 OR1 C39 C43 SING N N 12 OR1 O36 C35 SING N N 13 OR1 C15 C16 DOUB Y N 14 OR1 O09 C05 SING N N 15 OR1 C12 C10 SING N N 16 OR1 C12 C17 DOUB Y N 17 OR1 C10 C06 SING N N 18 OR1 N07 C06 SING N N 19 OR1 N07 C08 SING N N 20 OR1 C35 C08 SING N N 21 OR1 C06 C05 SING N N 22 OR1 C16 C17 SING Y N 23 OR1 C05 C03 SING N N 24 OR1 C08 O11 DOUB N N 25 OR1 C03 C02 SING N N 26 OR1 C02 N01 SING N N 27 OR1 C02 C04 SING N N 28 OR1 N01 C18 SING N N 29 OR1 C04 C22 SING N N 30 OR1 C18 O20 SING N N 31 OR1 C18 O19 DOUB N N 32 OR1 O20 C21 SING N N 33 OR1 C28 C21 SING N N 34 OR1 C28 O29 SING N N 35 OR1 C22 C27 DOUB Y N 36 OR1 C22 C23 SING Y N 37 OR1 C21 C31 SING N N 38 OR1 O29 C30 SING N N 39 OR1 C27 C26 SING Y N 40 OR1 C23 C24 DOUB Y N 41 OR1 O32 C30 SING N N 42 OR1 O32 C33 SING N N 43 OR1 C30 C31 SING N N 44 OR1 C33 C34 SING N N 45 OR1 C31 C34 SING N N 46 OR1 C26 C25 DOUB Y N 47 OR1 C24 C25 SING Y N 48 OR1 C10 H101 SING N N 49 OR1 C10 H102 SING N N 50 OR1 C13 H131 SING N N 51 OR1 C15 H151 SING N N 52 OR1 C17 H171 SING N N 53 OR1 C21 H211 SING N N 54 OR1 C24 H241 SING N N 55 OR1 C26 H261 SING N N 56 OR1 C28 H281 SING N N 57 OR1 C28 H282 SING N N 58 OR1 C02 H021 SING N N 59 OR1 C03 H032 SING N N 60 OR1 C03 H031 SING N N 61 OR1 C04 H042 SING N N 62 OR1 C04 H041 SING N N 63 OR1 C05 H051 SING N N 64 OR1 C06 H061 SING N N 65 OR1 C14 H141 SING N N 66 OR1 C16 H161 SING N N 67 OR1 C23 H231 SING N N 68 OR1 C25 H251 SING N N 69 OR1 C27 H271 SING N N 70 OR1 C30 H301 SING N N 71 OR1 C31 H311 SING N N 72 OR1 C33 H331 SING N N 73 OR1 C33 H332 SING N N 74 OR1 C34 H341 SING N N 75 OR1 C34 H342 SING N N 76 OR1 C35 H351 SING N N 77 OR1 C35 H352 SING N N 78 OR1 C37 H371 SING N N 79 OR1 C38 H381 SING N N 80 OR1 C42 H421 SING N N 81 OR1 C43 H432 SING N N 82 OR1 C43 H433 SING N N 83 OR1 C43 H431 SING N N 84 OR1 C44 H442 SING N N 85 OR1 C44 H443 SING N N 86 OR1 C44 H441 SING N N 87 OR1 N01 H011 SING N N 88 OR1 N07 H071 SING N N 89 OR1 O09 H091 SING N N 90 # # 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 OR1 SMILES ACDLabs 12.01 "C(C(C(CC(NC(OC1C2C(OC1)OCC2)=O)Cc3ccccc3)O)NC(=O)COc4c(cccc4C)C)c5ccccc5" OR1 InChI InChI 1.03 "InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)37-29(19-26-14-7-4-8-15-26)30(38)20-27(18-25-12-5-3-6-13-25)36-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28-,29-,30-,31-,34+/m0/s1" OR1 InChIKey InChI 1.03 GRHZLQBPAJAHDM-SPRQWYLLSA-N OR1 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45" OR1 SMILES CACTVS 3.385 "Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45" OR1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C" OR1 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O)C" # # 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 OR1 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate" OR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},4~{S},5~{S})-5-[2-(2,6-dimethylphenoxy)ethanoylamino]-4-oxidanyl-1,6-diphenyl-hexan-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 OR1 "Create component" 2019-07-02 RCSB OR1 "Initial release" 2020-07-01 RCSB ##