data_7OA # _chem_comp.id 7OA _chem_comp.name "(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H40 F2 N4 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-10-13 _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 706.820 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7OA _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 5TYS _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 7OA C06 C1 C 0 1 Y N N -13.552 14.524 1.657 3.486 2.453 -1.145 C06 7OA 1 7OA C07 C2 C 0 1 Y N N -12.611 14.653 0.635 2.297 2.274 -0.464 C07 7OA 2 7OA C08 C3 C 0 1 Y N N -11.985 13.529 0.106 1.949 3.137 0.558 C08 7OA 3 7OA C1 C4 C 0 1 Y N N -6.757 17.344 -8.514 -8.382 0.407 0.148 C1 7OA 4 7OA C10 C5 C 0 1 N N N -9.932 13.871 7.231 8.452 -0.509 1.857 C10 7OA 5 7OA C11 C6 C 0 1 N N N -12.819 14.736 5.329 7.454 -0.574 -1.646 C11 7OA 6 7OA C12 C7 C 0 1 N N N -7.476 17.827 -1.810 -1.693 -2.933 1.066 C12 7OA 7 7OA C13 C8 C 0 1 N N N -6.711 18.149 -0.487 -2.224 -2.309 2.359 C13 7OA 8 7OA C14 C9 C 0 1 N N N -7.225 19.490 0.080 -3.655 -1.816 2.137 C14 7OA 9 7OA C15 C10 C 0 1 N N N -6.886 17.013 0.553 -2.212 -3.358 3.473 C15 7OA 10 7OA C16 C11 C 0 1 N N N -10.002 17.769 -1.386 -0.651 -0.789 0.196 C16 7OA 11 7OA C17 C12 C 0 1 N N R -10.441 17.788 0.101 0.732 -1.214 -0.299 C17 7OA 12 7OA C19 C13 C 0 1 N N S -10.834 16.398 0.599 1.741 -0.100 -0.013 C19 7OA 13 7OA C2 C14 C 0 1 Y N N -8.365 17.005 -6.951 -6.239 0.552 -0.552 C2 7OA 14 7OA C21 C15 C 0 1 N N N -10.258 15.435 2.929 4.165 -0.003 0.214 C21 7OA 15 7OA C29 C16 C 0 1 N N N -3.977 18.817 -9.312 -11.093 2.845 1.200 C29 7OA 16 7OA C3 C17 C 0 1 Y N N -9.624 16.940 -6.362 -5.045 1.134 -1.028 C3 7OA 17 7OA C32 C18 C 0 1 N N N -12.236 16.054 0.082 1.379 1.138 -0.836 C32 7OA 18 7OA C33 C19 C 0 1 Y N N -13.873 13.256 2.147 4.330 3.497 -0.805 C33 7OA 19 7OA C34 C20 C 0 1 Y N N -12.302 12.267 0.594 2.791 4.182 0.900 C34 7OA 20 7OA C35 C21 C 0 1 Y N N -13.246 12.125 1.615 3.982 4.362 0.219 C35 7OA 21 7OA C36 C22 C 0 1 N N N -4.302 19.008 -10.808 -11.311 2.649 -0.302 C36 7OA 22 7OA C39 C23 C 0 1 Y N N -7.264 16.637 -6.215 -6.261 -0.827 -0.323 C39 7OA 23 7OA C4 C24 C 0 1 Y N N -9.771 16.516 -5.049 -3.937 0.358 -1.256 C4 7OA 24 7OA C49 C25 C 0 1 N N S -10.498 14.219 4.959 6.517 0.216 0.557 C49 7OA 25 7OA C5 C26 C 0 1 Y N N -8.675 16.139 -4.289 -3.971 -1.008 -1.024 C5 7OA 26 7OA C59 C27 C 0 1 N N S -11.713 13.834 5.642 7.749 0.235 -0.366 C59 7OA 27 7OA C6 C28 C 0 1 Y N N -7.424 16.208 -4.891 -5.127 -1.599 -0.560 C6 7OA 28 7OA C69 C29 C 0 1 N N R -11.409 14.022 7.086 8.808 -0.644 0.367 C69 7OA 29 7OA C7 C30 C 0 1 N N R -11.816 15.390 7.401 8.408 -2.045 -0.161 C7 7OA 30 7OA C79 C31 C 0 1 N N N -4.772 17.753 -10.065 -9.965 2.287 0.330 C79 7OA 31 7OA C8 C32 C 0 1 N N N -9.198 15.801 6.309 6.614 -2.083 1.521 C8 7OA 32 7OA C9 C33 C 0 1 N N R -9.398 14.389 6.098 6.902 -0.597 1.814 C9 7OA 33 7OA F1 F1 F 0 1 N N N -14.799 13.139 3.156 5.492 3.671 -1.471 F1 7OA 34 7OA F2 F2 F 0 1 N N N -11.672 11.180 0.048 2.450 5.025 1.899 F2 7OA 35 7OA N1 N1 N 0 1 Y N N -8.075 17.388 -8.196 -7.418 1.147 -0.281 N1 7OA 36 7OA N11 N2 N 0 1 N N N -8.710 17.031 -1.573 -1.592 -1.901 0.032 N11 7OA 37 7OA N2 N3 N 0 1 N N N -6.216 17.727 -9.821 -9.644 0.864 0.469 N2 7OA 38 7OA N20 N4 N 0 1 N N N -10.890 16.444 2.052 3.086 -0.553 -0.377 N20 7OA 39 7OA O1 O1 O 0 1 N N N -10.484 16.392 7.481 7.065 -2.375 0.210 O1 7OA 40 7OA O10 O2 O 0 1 N N N -7.873 14.587 -2.168 -2.986 -3.336 -1.413 O10 7OA 41 7OA O18 O3 O 0 1 N N N -11.550 18.604 0.227 0.680 -1.460 -1.706 O18 7OA 42 7OA O2 O4 O 0 1 N N N -12.669 15.845 6.387 8.282 -1.756 -1.593 O2 7OA 43 7OA O22 O5 O 0 1 N N N -9.442 14.661 2.531 4.023 0.868 1.050 O22 7OA 44 7OA O23 O6 O 0 1 N N N -10.662 15.432 4.296 5.401 -0.419 -0.121 O23 7OA 45 7OA O9 O7 O 0 1 N N N -10.170 14.969 -2.326 -1.817 -1.341 -2.361 O9 7OA 46 7OA S1 S1 S 0 1 Y N N -5.841 16.775 -7.135 -7.863 -1.269 0.261 S1 7OA 47 7OA S8 S2 S 0 1 N N N -8.857 15.600 -2.549 -2.539 -1.990 -1.324 S8 7OA 48 7OA H1 H1 H 0 1 N N N -14.030 15.401 2.068 3.759 1.776 -1.941 H1 7OA 49 7OA H2 H2 H 0 1 N N N -11.254 13.637 -0.682 1.019 2.997 1.090 H2 7OA 50 7OA H3 H3 H 0 1 N N N -9.574 14.425 8.112 8.874 -1.331 2.436 H3 7OA 51 7OA H4 H4 H 0 1 N N N -9.663 12.809 7.331 8.779 0.453 2.252 H4 7OA 52 7OA H5 H5 H 0 1 N N N -12.721 15.144 4.312 6.402 -0.857 -1.674 H5 7OA 53 7OA H6 H6 H 0 1 N N N -13.787 14.224 5.427 7.705 0.018 -2.526 H6 7OA 54 7OA H7 H7 H 0 1 N N N -7.754 18.774 -2.296 -0.709 -3.364 1.247 H7 7OA 55 7OA H8 H8 H 0 1 N N N -6.810 17.256 -2.473 -2.376 -3.715 0.733 H8 7OA 56 7OA H9 H9 H 0 1 N N N -5.641 18.251 -0.719 -1.590 -1.470 2.643 H9 7OA 57 7OA H10 H10 H 0 1 N N N -6.690 19.723 1.013 -4.019 -1.339 3.047 H10 7OA 58 7OA H11 H11 H 0 1 N N N -7.048 20.290 -0.654 -3.668 -1.097 1.319 H11 7OA 59 7OA H12 H12 H 0 1 N N N -8.303 19.412 0.285 -4.296 -2.662 1.889 H12 7OA 60 7OA H13 H13 H 0 1 N N N -6.337 17.268 1.471 -1.192 -3.710 3.630 H13 7OA 61 7OA H14 H14 H 0 1 N N N -7.954 16.891 0.786 -2.590 -2.914 4.394 H14 7OA 62 7OA H15 H15 H 0 1 N N N -6.491 16.073 0.139 -2.846 -4.198 3.188 H15 7OA 63 7OA H16 H16 H 0 1 N N N -10.784 17.276 -1.982 -0.592 -0.516 1.250 H16 7OA 64 7OA H17 H17 H 0 1 N N N -9.874 18.805 -1.733 -0.997 0.068 -0.382 H17 7OA 65 7OA H18 H18 H 0 1 N N N -9.605 18.162 0.710 1.040 -2.124 0.218 H18 7OA 66 7OA H19 H19 H 0 1 N N N -10.107 15.649 0.251 1.716 0.149 1.048 H19 7OA 67 7OA H20 H20 H 0 1 N N N -2.944 18.611 -8.995 -10.988 3.867 1.564 H20 7OA 68 7OA H21 H21 H 0 1 N N N -4.474 19.443 -8.557 -11.596 2.154 1.876 H21 7OA 69 7OA H22 H22 H 0 1 N N N -10.496 17.223 -6.933 -5.004 2.197 -1.213 H22 7OA 70 7OA H23 H23 H 0 1 N N N -12.236 16.035 -1.018 0.347 1.423 -0.630 H23 7OA 71 7OA H24 H24 H 0 1 N N N -12.960 16.803 0.436 1.490 0.915 -1.897 H24 7OA 72 7OA H25 H25 H 0 1 N N N -13.491 11.143 1.992 4.640 5.176 0.486 H25 7OA 73 7OA H26 H26 H 0 1 N N N -5.032 19.769 -11.121 -11.957 1.829 -0.614 H26 7OA 74 7OA H27 H27 H 0 1 N N N -3.502 18.937 -11.559 -11.350 3.542 -0.926 H27 7OA 75 7OA H28 H28 H 0 1 N N N -10.758 16.479 -4.611 -3.029 0.816 -1.620 H28 7OA 76 7OA H29 H29 H 0 1 N N N -10.172 13.425 4.271 6.250 1.235 0.841 H29 7OA 77 7OA H30 H30 H 0 1 N N N -11.980 12.788 5.431 8.097 1.245 -0.579 H30 7OA 78 7OA H31 H31 H 0 1 N N N -6.551 15.923 -4.322 -5.152 -2.663 -0.380 H31 7OA 79 7OA H32 H32 H 0 1 N N N -11.946 13.287 7.704 9.838 -0.363 0.145 H32 7OA 80 7OA H33 H33 H 0 1 N N N -12.315 15.421 8.381 9.137 -2.821 0.071 H33 7OA 81 7OA H34 H34 H 0 1 N N N -4.259 16.808 -10.297 -9.119 2.941 0.121 H34 7OA 82 7OA H35 H35 H 0 1 N N N -8.198 15.977 6.733 7.144 -2.708 2.239 H35 7OA 83 7OA H36 H36 H 0 1 N N N -9.290 16.337 5.353 5.543 -2.270 1.591 H36 7OA 84 7OA H38 H38 H 0 1 N N N -8.468 13.888 5.790 6.426 -0.229 2.723 H38 7OA 85 7OA H39 H39 H 0 1 N N N -6.605 17.090 -10.487 -10.319 0.243 0.786 H39 7OA 86 7OA H40 H40 H 0 1 N N N -11.383 17.200 2.482 3.199 -1.248 -1.044 H40 7OA 87 7OA H42 H42 H 0 1 N N N -11.828 18.623 1.135 0.413 -0.693 -2.230 H42 7OA 88 # 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 7OA C06 C07 DOUB Y N 1 7OA C06 C33 SING Y N 2 7OA C07 C08 SING Y N 3 7OA C07 C32 SING N N 4 7OA C08 C34 DOUB Y N 5 7OA C1 N1 DOUB Y N 6 7OA C1 N2 SING N N 7 7OA C1 S1 SING Y N 8 7OA C10 C69 SING N N 9 7OA C10 C9 SING N N 10 7OA C11 C59 SING N N 11 7OA C11 O2 SING N N 12 7OA C12 C13 SING N N 13 7OA C12 N11 SING N N 14 7OA C13 C14 SING N N 15 7OA C13 C15 SING N N 16 7OA C16 C17 SING N N 17 7OA C16 N11 SING N N 18 7OA C17 C19 SING N N 19 7OA C17 O18 SING N N 20 7OA C19 C32 SING N N 21 7OA C19 N20 SING N N 22 7OA C2 C3 DOUB Y N 23 7OA C2 C39 SING Y N 24 7OA C2 N1 SING Y N 25 7OA C21 N20 SING N N 26 7OA C21 O22 DOUB N N 27 7OA C21 O23 SING N N 28 7OA C29 C36 SING N N 29 7OA C29 C79 SING N N 30 7OA C3 C4 SING Y N 31 7OA C33 C35 DOUB Y N 32 7OA C33 F1 SING N N 33 7OA C34 C35 SING Y N 34 7OA C34 F2 SING N N 35 7OA C36 C79 SING N N 36 7OA C39 C6 DOUB Y N 37 7OA C39 S1 SING Y N 38 7OA C4 C5 DOUB Y N 39 7OA C49 C59 SING N N 40 7OA C49 C9 SING N N 41 7OA C49 O23 SING N N 42 7OA C5 C6 SING Y N 43 7OA C5 S8 SING N N 44 7OA C59 C69 SING N N 45 7OA C69 C7 SING N N 46 7OA C7 O2 SING N N 47 7OA C79 N2 SING N N 48 7OA C8 C9 SING N N 49 7OA N11 S8 SING N N 50 7OA O10 S8 DOUB N N 51 7OA O9 S8 DOUB N N 52 7OA C7 O1 SING N N 53 7OA C06 H1 SING N N 54 7OA C08 H2 SING N N 55 7OA C10 H3 SING N N 56 7OA C10 H4 SING N N 57 7OA C11 H5 SING N N 58 7OA C11 H6 SING N N 59 7OA C12 H7 SING N N 60 7OA C12 H8 SING N N 61 7OA C13 H9 SING N N 62 7OA C14 H10 SING N N 63 7OA C14 H11 SING N N 64 7OA C14 H12 SING N N 65 7OA C15 H13 SING N N 66 7OA C15 H14 SING N N 67 7OA C15 H15 SING N N 68 7OA C16 H16 SING N N 69 7OA C16 H17 SING N N 70 7OA C17 H18 SING N N 71 7OA C19 H19 SING N N 72 7OA C29 H20 SING N N 73 7OA C29 H21 SING N N 74 7OA C3 H22 SING N N 75 7OA C32 H23 SING N N 76 7OA C32 H24 SING N N 77 7OA C35 H25 SING N N 78 7OA C36 H26 SING N N 79 7OA C36 H27 SING N N 80 7OA C4 H28 SING N N 81 7OA C49 H29 SING N N 82 7OA C59 H30 SING N N 83 7OA C6 H31 SING N N 84 7OA C69 H32 SING N N 85 7OA C7 H33 SING N N 86 7OA C79 H34 SING N N 87 7OA C8 H35 SING N N 88 7OA C8 H36 SING N N 89 7OA C9 H38 SING N N 90 7OA N2 H39 SING N N 91 7OA N20 H40 SING N N 92 7OA O18 H42 SING N N 93 7OA O1 C8 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 7OA SMILES ACDLabs 12.01 "c1c(cc(cc1F)F)CC(C(CN(CC(C)C)S(c2ccc3c(c2)sc(n3)NC4CC4)(=O)=O)O)NC(=O)OC5C7COC6C7CC5CO6" 7OA InChI InChI 1.03 ;InChI=1S/C33H40F2N4O7S2/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)47-32(37-26)36-22-3-4-22)14-28(40)27(9-18-7-20(34)11-21(35)8-18)38-33(41)46-30-19-10-24-25(30)16-45-31(24)44-15-19/h5-8,11-12,17,19,22,24-25,27-28,30-31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,25-,27+,28-,30+,31+/m1/s1 ; 7OA InChIKey InChI 1.03 ARWGTMGGJGADTI-VFGYXJDYSA-N 7OA SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5" 7OA SMILES CACTVS 3.385 "CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5" 7OA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7" 7OA SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7" # 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 7OA "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-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 7OA "Create component" 2016-11-21 RCSB 7OA "Other modification" 2016-12-01 RCSB 7OA "Initial release" 2017-10-18 RCSB #