data_GR7 # _chem_comp.id GR7 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H42 N2 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-28 _chem_comp.pdbx_modified_date 2017-10-06 _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 630.749 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GR7 _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 5WLO _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 GR7 C1 C1 C 0 1 Y N N 20.995 -15.061 -8.015 3.961 3.380 0.518 C1 GR7 1 GR7 C2 C2 C 0 1 Y N N 21.596 -16.037 -7.232 4.850 2.446 0.005 C2 GR7 2 GR7 C3 C3 C 0 1 Y N N 20.900 -17.202 -6.831 4.743 1.119 0.371 C3 GR7 3 GR7 C4 C4 C 0 1 Y N N 19.585 -17.416 -7.206 3.752 0.720 1.249 C4 GR7 4 GR7 C5 C5 C 0 1 Y N N 19.003 -16.422 -7.993 2.865 1.648 1.762 C5 GR7 5 GR7 C6 C6 C 0 1 Y N N 19.677 -15.286 -8.386 2.967 2.977 1.398 C6 GR7 6 GR7 S7 S1 S 0 1 N N N 18.594 -18.819 -6.782 3.618 -0.974 1.713 S7 GR7 7 GR7 O8 O1 O 0 1 N N N 17.634 -18.920 -7.991 4.801 -1.614 1.255 O8 GR7 8 GR7 O9 O2 O 0 1 N N N 19.490 -19.952 -6.579 3.198 -0.990 3.070 O9 GR7 9 GR7 N10 N1 N 0 1 N N N 17.658 -18.549 -5.507 2.350 -1.607 0.814 N10 GR7 10 GR7 C15 C7 C 0 1 N N N 16.360 -17.923 -5.612 1.364 -0.767 0.129 C15 GR7 11 GR7 C16 C8 C 0 1 N N R 15.256 -18.831 -5.060 -0.000 -0.929 0.803 C16 GR7 12 GR7 O17 O3 O 0 1 N N N 14.082 -18.049 -4.758 0.064 -0.421 2.137 O17 GR7 13 GR7 C18 C9 C 0 1 N N S 14.878 -19.956 -6.016 -1.055 -0.154 0.011 C18 GR7 14 GR7 N19 N2 N 0 1 N N N 13.956 -20.873 -5.330 -2.379 -0.405 0.586 N19 GR7 15 GR7 C20 C10 C 0 1 N N N 14.252 -22.105 -4.935 -3.481 -0.274 -0.178 C20 GR7 16 GR7 O21 O4 O 0 1 N N N 15.326 -22.751 -5.059 -3.377 0.053 -1.344 O21 GR7 17 GR7 O22 O5 O 0 1 N N N 13.249 -22.706 -4.260 -4.698 -0.505 0.350 O22 GR7 18 GR7 C23 C11 C 0 1 N N R 13.419 -24.111 -4.022 -5.840 -0.345 -0.532 C23 GR7 19 GR7 C24 C12 C 0 1 N N N 12.868 -24.359 -2.599 -6.186 -1.682 -1.210 C24 GR7 20 GR7 O25 O6 O 0 1 N N N 11.442 -24.285 -2.809 -7.486 -2.074 -0.748 O25 GR7 21 GR7 C26 C13 C 0 1 N N R 11.117 -24.871 -4.069 -8.198 -0.883 -0.362 C26 GR7 22 GR7 O27 O7 O 0 1 N N N 10.236 -23.998 -4.776 -9.103 -1.210 0.702 O27 GR7 23 GR7 C28 C14 C 0 1 N N N 10.896 -23.403 -5.901 -8.448 -1.088 1.969 C28 GR7 24 GR7 C29 C15 C 0 1 N N N 12.024 -24.375 -6.217 -7.002 -0.622 1.705 C29 GR7 25 GR7 C30 C16 C 0 1 N N S 12.417 -24.913 -4.853 -7.100 0.020 0.281 C30 GR7 26 GR7 C31 C17 C 0 1 N N N 14.178 -19.436 -7.281 -0.745 1.343 0.079 C31 GR7 27 GR7 C32 C18 C 0 1 Y N N 12.491 -21.046 -8.291 -2.906 2.555 -0.278 C32 GR7 28 GR7 C33 C19 C 0 1 Y N N 12.128 -22.142 -9.092 -3.789 3.251 -1.082 C33 GR7 29 GR7 C34 C20 C 0 1 Y N N 13.154 -22.852 -9.701 -3.477 3.487 -2.408 C34 GR7 30 GR7 C35 C21 C 0 1 Y N N 14.463 -22.402 -9.684 -2.282 3.028 -2.930 C35 GR7 31 GR7 C36 C22 C 0 1 Y N N 14.827 -21.325 -8.871 -1.398 2.332 -2.125 C36 GR7 32 GR7 C37 C23 C 0 1 Y N N 13.805 -20.604 -8.207 -1.711 2.096 -0.799 C37 GR7 33 GR7 O38 O8 O 0 1 N N N 21.613 -13.918 -8.433 4.067 4.688 0.163 O38 GR7 34 GR7 C39 C24 C 0 1 N N N 22.977 -13.865 -8.035 3.118 5.593 0.730 C39 GR7 35 GR7 C11 C25 C 0 1 N N N 18.263 -18.708 -4.222 2.313 -3.098 0.772 C11 GR7 36 GR7 C12 C26 C 0 1 N N N 18.345 -20.152 -3.751 2.400 -3.533 -0.692 C12 GR7 37 GR7 C13 C27 C 0 1 N N N 18.574 -20.181 -2.263 3.551 -4.527 -0.861 C13 GR7 38 GR7 C14 C28 C 0 1 N N N 19.995 -20.158 -1.839 4.354 -4.170 -2.113 C14 GR7 39 GR7 C40 C29 C 0 1 N N N 21.651 -18.089 -6.042 5.708 0.104 -0.187 C40 GR7 40 GR7 O41 O9 O 0 1 N N N 21.862 -17.322 -4.794 5.686 0.162 -1.615 O41 GR7 41 GR7 C42 C30 C 0 1 N N N 22.489 -18.000 -3.694 6.382 -0.911 -2.251 C42 GR7 42 GR7 C43 C31 C 0 1 N N N 21.531 -18.415 -2.759 5.411 -2.018 -2.575 C43 GR7 43 GR7 C44 C32 C 0 1 N N N 20.981 -19.660 -2.662 5.325 -3.063 -1.790 C44 GR7 44 GR7 H1 H1 H 0 1 N N N 22.622 -15.904 -6.921 5.625 2.757 -0.680 H1 GR7 45 GR7 H2 H2 H 0 1 N N N 17.978 -16.548 -8.309 2.092 1.335 2.448 H2 GR7 46 GR7 H3 H3 H 0 1 N N N 19.168 -14.555 -8.996 2.274 3.702 1.799 H3 GR7 47 GR7 H4 H4 H 0 1 N N N 16.369 -16.983 -5.041 1.675 0.276 0.184 H4 GR7 48 GR7 H5 H5 H 0 1 N N N 16.151 -17.708 -6.670 1.292 -1.071 -0.915 H5 GR7 49 GR7 H6 H6 H 0 1 N N N 15.629 -19.288 -4.132 -0.269 -1.985 0.829 H6 GR7 50 GR7 H7 H7 H 0 1 N N N 14.314 -17.346 -4.162 0.299 0.516 2.190 H7 GR7 51 GR7 H8 H8 H 0 1 N N N 15.789 -20.497 -6.311 -1.042 -0.481 -1.028 H8 GR7 52 GR7 H9 H9 H 0 1 N N N 13.031 -20.541 -5.146 -2.462 -0.666 1.516 H9 GR7 53 GR7 H10 H10 H 0 1 N N N 14.452 -24.469 -4.141 -5.636 0.420 -1.282 H10 GR7 54 GR7 H11 H11 H 0 1 N N N 13.165 -25.349 -2.223 -6.201 -1.556 -2.293 H11 GR7 55 GR7 H12 H12 H 0 1 N N N 13.209 -23.583 -1.898 -5.450 -2.438 -0.936 H12 GR7 56 GR7 H13 H13 H 0 1 N N N 10.697 -25.882 -3.959 -8.698 -0.403 -1.203 H13 GR7 57 GR7 H14 H14 H 0 1 N N N 11.295 -22.411 -5.642 -8.967 -0.353 2.584 H14 GR7 58 GR7 H15 H15 H 0 1 N N N 10.208 -23.310 -6.755 -8.440 -2.054 2.475 H15 GR7 59 GR7 H16 H16 H 0 1 N N N 11.673 -25.185 -6.874 -6.694 0.120 2.442 H16 GR7 60 GR7 H17 H17 H 0 1 N N N 12.869 -23.856 -6.694 -6.317 -1.470 1.699 H17 GR7 61 GR7 H18 H18 H 0 1 N N N 12.762 -25.953 -4.947 -7.339 1.084 0.292 H18 GR7 62 GR7 H19 H19 H 0 1 N N N 14.855 -18.753 -7.815 -0.845 1.688 1.108 H19 GR7 63 GR7 H20 H20 H 0 1 N N N 13.264 -18.896 -6.993 0.273 1.519 -0.266 H20 GR7 64 GR7 H21 H21 H 0 1 N N N 11.727 -20.533 -7.725 -3.148 2.374 0.759 H21 GR7 65 GR7 H22 H22 H 0 1 N N N 11.093 -22.421 -9.228 -4.723 3.609 -0.675 H22 GR7 66 GR7 H23 H23 H 0 1 N N N 12.925 -23.781 -10.202 -4.167 4.030 -3.037 H23 GR7 67 GR7 H24 H24 H 0 1 N N N 15.206 -22.885 -10.301 -2.038 3.212 -3.966 H24 GR7 68 GR7 H25 H25 H 0 1 N N N 15.864 -21.049 -8.752 -0.465 1.974 -2.532 H25 GR7 69 GR7 H26 H26 H 0 1 N N N 23.428 -12.929 -8.395 3.314 6.601 0.365 H26 GR7 70 GR7 H27 H27 H 0 1 N N N 23.040 -13.905 -6.938 2.111 5.291 0.440 H27 GR7 71 GR7 H28 H28 H 0 1 N N N 23.518 -14.721 -8.465 3.204 5.576 1.816 H28 GR7 72 GR7 H29 H29 H 0 1 N N N 19.284 -18.301 -4.268 3.159 -3.503 1.328 H29 GR7 73 GR7 H30 H30 H 0 1 N N N 17.673 -18.138 -3.489 1.380 -3.456 1.208 H30 GR7 74 GR7 H31 H31 H 0 1 N N N 17.403 -20.669 -3.987 1.464 -4.008 -0.986 H31 GR7 75 GR7 H32 H32 H 0 1 N N N 19.179 -20.657 -4.260 2.578 -2.661 -1.320 H32 GR7 76 GR7 H33 H33 H 0 1 N N N 18.075 -19.304 -1.825 4.202 -4.481 0.013 H33 GR7 77 GR7 H34 H34 H 0 1 N N N 18.116 -21.099 -1.867 3.149 -5.535 -0.962 H34 GR7 78 GR7 H35 H35 H 0 1 N N N 20.271 -21.200 -1.619 4.903 -5.047 -2.455 H35 GR7 79 GR7 H36 H36 H 0 1 N N N 20.034 -19.565 -0.913 3.674 -3.838 -2.898 H36 GR7 80 GR7 H37 H37 H 0 1 N N N 21.092 -19.016 -5.847 6.714 0.324 0.170 H37 GR7 81 GR7 H38 H38 H 0 1 N N N 22.609 -18.333 -6.524 5.416 -0.893 0.141 H38 GR7 82 GR7 H39 H39 H 0 1 N N N 23.029 -18.880 -4.073 6.842 -0.551 -3.171 H39 GR7 83 GR7 H40 H40 H 0 1 N N N 23.199 -17.316 -3.205 7.155 -1.290 -1.583 H40 GR7 84 GR7 H41 H41 H 0 1 N N N 21.195 -17.677 -2.045 4.787 -1.950 -3.454 H41 GR7 85 GR7 H42 H42 H 0 1 N N N 21.391 -20.382 -3.352 5.949 -3.133 -0.911 H42 GR7 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 GR7 C34 C35 DOUB Y N 1 GR7 C34 C33 SING Y N 2 GR7 C35 C36 SING Y N 3 GR7 C33 C32 DOUB Y N 4 GR7 C36 C37 DOUB Y N 5 GR7 O38 C39 SING N N 6 GR7 O38 C1 SING N N 7 GR7 C6 C1 DOUB Y N 8 GR7 C6 C5 SING Y N 9 GR7 C32 C37 SING Y N 10 GR7 C37 C31 SING N N 11 GR7 C1 C2 SING Y N 12 GR7 C5 C4 DOUB Y N 13 GR7 O8 S7 DOUB N N 14 GR7 C31 C18 SING N N 15 GR7 C2 C3 DOUB Y N 16 GR7 C4 C3 SING Y N 17 GR7 C4 S7 SING N N 18 GR7 C3 C40 SING N N 19 GR7 S7 O9 DOUB N N 20 GR7 S7 N10 SING N N 21 GR7 C29 C28 SING N N 22 GR7 C29 C30 SING N N 23 GR7 C40 O41 SING N N 24 GR7 C18 N19 SING N N 25 GR7 C18 C16 SING N N 26 GR7 C28 O27 SING N N 27 GR7 C15 N10 SING N N 28 GR7 C15 C16 SING N N 29 GR7 N10 C11 SING N N 30 GR7 N19 C20 SING N N 31 GR7 C16 O17 SING N N 32 GR7 O21 C20 DOUB N N 33 GR7 C20 O22 SING N N 34 GR7 C30 C26 SING N N 35 GR7 C30 C23 SING N N 36 GR7 O41 C42 SING N N 37 GR7 O27 C26 SING N N 38 GR7 O22 C23 SING N N 39 GR7 C11 C12 SING N N 40 GR7 C26 O25 SING N N 41 GR7 C23 C24 SING N N 42 GR7 C12 C13 SING N N 43 GR7 C42 C43 SING N N 44 GR7 O25 C24 SING N N 45 GR7 C43 C44 DOUB N E 46 GR7 C44 C14 SING N N 47 GR7 C13 C14 SING N N 48 GR7 C2 H1 SING N N 49 GR7 C5 H2 SING N N 50 GR7 C6 H3 SING N N 51 GR7 C15 H4 SING N N 52 GR7 C15 H5 SING N N 53 GR7 C16 H6 SING N N 54 GR7 O17 H7 SING N N 55 GR7 C18 H8 SING N N 56 GR7 N19 H9 SING N N 57 GR7 C23 H10 SING N N 58 GR7 C24 H11 SING N N 59 GR7 C24 H12 SING N N 60 GR7 C26 H13 SING N N 61 GR7 C28 H14 SING N N 62 GR7 C28 H15 SING N N 63 GR7 C29 H16 SING N N 64 GR7 C29 H17 SING N N 65 GR7 C30 H18 SING N N 66 GR7 C31 H19 SING N N 67 GR7 C31 H20 SING N N 68 GR7 C32 H21 SING N N 69 GR7 C33 H22 SING N N 70 GR7 C34 H23 SING N N 71 GR7 C35 H24 SING N N 72 GR7 C36 H25 SING N N 73 GR7 C39 H26 SING N N 74 GR7 C39 H27 SING N N 75 GR7 C39 H28 SING N N 76 GR7 C11 H29 SING N N 77 GR7 C11 H30 SING N N 78 GR7 C12 H31 SING N N 79 GR7 C12 H32 SING N N 80 GR7 C13 H33 SING N N 81 GR7 C13 H34 SING N N 82 GR7 C14 H35 SING N N 83 GR7 C14 H36 SING N N 84 GR7 C40 H37 SING N N 85 GR7 C40 H38 SING N N 86 GR7 C42 H39 SING N N 87 GR7 C42 H40 SING N N 88 GR7 C43 H41 SING N N 89 GR7 C44 H42 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 GR7 SMILES ACDLabs 12.01 "c2(cc1COCC=CCCCCN(S(c1cc2)(=O)=O)CC(O)C(NC(OC3COC4OCCC34)=O)Cc5ccccc5)OC" GR7 InChI InChI 1.03 "InChI=1S/C32H42N2O9S/c1-39-25-12-13-30-24(19-25)21-40-16-9-4-2-3-8-15-34(44(30,37)38)20-28(35)27(18-23-10-6-5-7-11-23)33-32(36)43-29-22-42-31-26(29)14-17-41-31/h4-7,9-13,19,26-29,31,35H,2-3,8,14-18,20-22H2,1H3,(H,33,36)/b9-4+/t26-,27-,28+,29-,31+/m0/s1" GR7 InChIKey InChI 1.03 QVQZOHIOYHJWJV-RSNMJCISSA-N GR7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(COC\C=C\CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45)[S]2(=O)=O)c1" GR7 SMILES CACTVS 3.385 "COc1ccc2c(COCC=CCCCCN(C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45)[S]2(=O)=O)c1" GR7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)COC/C=C/CCCCN(S2(=O)=O)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O" GR7 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)COCC=CCCCCN(S2(=O)=O)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 GR7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate" GR7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[(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},3~{R})-4-[(8~{E})-15-methoxy-2,2-bis(oxidanylidene)-11-oxa-2$l^{6}-thia-3-azabicyclo[11.4.0]heptadeca-1(17),8,13,15-tetraen-3-yl]-3-oxidanyl-1-phenyl-butan-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 GR7 "Create component" 2017-07-28 RCSB GR7 "Initial release" 2017-10-11 RCSB #