data_G91 # _chem_comp.id G91 _chem_comp.name "(8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 F N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-16 _chem_comp.pdbx_modified_date 2019-02-15 _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 489.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G91 _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 6DFN _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 G91 C4 C1 C 0 1 Y N N -74.259 -15.744 -59.159 1.157 1.851 0.892 C4 G91 1 G91 C14 C2 C 0 1 Y N N -68.712 -14.073 -59.903 -5.117 1.233 0.045 C14 G91 2 G91 C5 C3 C 0 1 Y N N -73.285 -16.402 -59.885 -0.101 1.478 1.326 C5 G91 3 G91 C6 C4 C 0 1 Y N N -71.947 -16.304 -59.541 -0.612 0.239 0.985 C6 G91 4 G91 C11 C5 C 0 1 N N N -67.230 -16.381 -59.341 -4.163 -0.759 -1.671 C11 G91 5 G91 C7 C6 C 0 1 N N S -70.894 -17.067 -60.309 -1.984 -0.165 1.460 C7 G91 6 G91 C9 C7 C 0 1 N N N -69.538 -16.430 -60.146 -2.974 0.034 0.345 C9 G91 7 G91 C10 C8 C 0 1 N N N -68.571 -17.051 -59.451 -3.201 -0.969 -0.534 C10 G91 8 G91 C12 C9 C 0 1 N N N -67.201 -15.200 -58.398 -5.602 -0.760 -1.160 C12 G91 9 G91 C3 C10 C 0 1 Y N N -73.897 -14.970 -58.069 1.907 0.982 0.114 C3 G91 10 G91 C1 C11 C 0 1 Y N N -71.599 -15.512 -58.458 0.134 -0.629 0.210 C1 G91 11 G91 C2 C12 C 0 1 Y N N -72.562 -14.846 -57.723 1.394 -0.263 -0.222 C2 G91 12 G91 O13 O1 O 0 1 N N N -68.293 -14.280 -58.604 -5.731 0.022 0.020 O13 G91 13 G91 C15 C13 C 0 1 Y N N -69.302 -15.069 -60.682 -3.723 1.291 0.210 C15 G91 14 G91 C16 C14 C 0 1 Y N N -69.733 -14.730 -61.962 -3.076 2.525 0.241 C16 G91 15 G91 C17 C15 C 0 1 Y N N -69.601 -13.440 -62.435 -3.810 3.685 0.107 C17 G91 16 G91 C18 C16 C 0 1 Y N N -69.021 -12.466 -61.637 -5.189 3.627 -0.059 C18 G91 17 G91 C19 C17 C 0 1 Y N N -68.560 -12.783 -60.368 -5.840 2.401 -0.094 C19 G91 18 G91 O20 O2 O 0 1 N N N -68.937 -11.181 -62.083 -5.903 4.775 -0.192 O20 G91 19 G91 C21 C18 C 0 1 Y N N -68.867 -18.288 -58.728 -2.490 -2.241 -0.345 C21 G91 20 G91 C22 C19 C 0 1 Y N N -67.986 -18.886 -57.830 -2.419 -3.197 -1.355 C22 G91 21 G91 C23 C20 C 0 1 Y N N -68.329 -20.048 -57.165 -1.735 -4.375 -1.133 C23 G91 22 G91 C24 C21 C 0 1 Y N N -69.563 -20.638 -57.393 -1.121 -4.608 0.092 C24 G91 23 G91 C25 C22 C 0 1 Y N N -70.457 -20.069 -58.289 -1.190 -3.661 1.105 C25 G91 24 G91 C26 C23 C 0 1 Y N N -70.097 -18.911 -58.952 -1.871 -2.478 0.895 C26 G91 25 G91 O27 O3 O 0 1 N N N -70.996 -18.450 -59.883 -1.958 -1.534 1.867 O27 G91 26 G91 O28 O4 O 0 1 N N N -69.903 -21.794 -56.752 -0.450 -5.771 0.300 O28 G91 27 G91 O29 O5 O 0 1 N N N -74.874 -14.356 -57.328 3.142 1.348 -0.319 O29 G91 28 G91 C30 C24 C 0 1 N N N -76.236 -14.535 -57.742 3.858 0.402 -1.116 C30 G91 29 G91 C31 C25 C 0 1 N N N -77.117 -13.782 -56.777 5.216 0.988 -1.505 C31 G91 30 G91 N32 N1 N 0 1 N N N -77.188 -14.418 -55.455 6.033 1.176 -0.299 N32 G91 31 G91 C33 C26 C 0 1 N N N -78.444 -15.163 -55.151 7.249 1.954 -0.600 C33 G91 32 G91 C34 C27 C 0 1 N N N -78.880 -14.027 -54.189 8.023 0.992 0.312 C34 G91 33 G91 C35 C28 C 0 1 N N N -77.429 -13.489 -54.314 6.904 0.010 -0.063 C35 G91 34 G91 C36 C29 C 0 1 N N N -79.965 -13.122 -54.782 9.406 0.605 -0.215 C36 G91 35 G91 F37 F1 F 0 1 N N N -81.218 -13.715 -54.611 10.021 -0.270 0.687 F37 G91 36 G91 H1 H1 H 0 1 N N N -75.298 -15.833 -59.440 1.553 2.821 1.155 H1 G91 37 G91 H2 H2 H 0 1 N N N -73.572 -17.003 -60.735 -0.685 2.155 1.931 H2 G91 38 G91 H3 H3 H 0 1 N N N -66.502 -17.124 -58.985 -3.951 0.197 -2.149 H3 G91 39 G91 H4 H4 H 0 1 N N N -66.937 -16.030 -60.342 -4.039 -1.561 -2.399 H4 G91 40 G91 H5 H5 H 0 1 N N N -71.159 -17.015 -61.375 -2.266 0.458 2.309 H5 G91 41 G91 H6 H6 H 0 1 N N N -67.251 -15.576 -57.365 -6.255 -0.352 -1.932 H6 G91 42 G91 H7 H7 H 0 1 N N N -66.255 -14.658 -58.546 -5.904 -1.785 -0.943 H7 G91 43 G91 H8 H8 H 0 1 N N N -70.559 -15.414 -58.184 -0.267 -1.596 -0.054 H8 G91 44 G91 H9 H9 H 0 1 N N N -72.274 -14.232 -56.883 1.976 -0.942 -0.828 H9 G91 45 G91 H10 H10 H 0 1 N N N -70.176 -15.486 -62.593 -2.005 2.573 0.371 H10 G91 46 G91 H11 H11 H 0 1 N N N -69.949 -13.190 -63.426 -3.312 4.643 0.131 H11 G91 47 G91 H12 H12 H 0 1 N N N -68.089 -12.031 -59.753 -6.912 2.362 -0.223 H12 G91 48 G91 H13 H13 H 0 1 N N N -68.517 -10.643 -61.422 -6.002 5.073 -1.107 H13 G91 49 G91 H14 H14 H 0 1 N N N -67.021 -18.435 -57.651 -2.896 -3.018 -2.307 H14 G91 50 G91 H15 H15 H 0 1 N N N -67.636 -20.496 -56.468 -1.678 -5.119 -1.913 H15 G91 51 G91 H16 H16 H 0 1 N N N -71.420 -20.525 -58.466 -0.712 -3.849 2.055 H16 G91 52 G91 H17 H17 H 0 1 N N N -69.195 -22.057 -56.176 0.486 -5.733 0.060 H17 G91 53 G91 H18 H18 H 0 1 N N N -76.372 -14.139 -58.759 4.007 -0.514 -0.545 H18 G91 54 G91 H19 H19 H 0 1 N N N -76.494 -15.604 -57.727 3.286 0.180 -2.016 H19 G91 55 G91 H20 H20 H 0 1 N N N -76.717 -12.765 -56.656 5.725 0.305 -2.185 H20 G91 56 G91 H21 H21 H 0 1 N N N -78.133 -13.729 -57.196 5.069 1.949 -1.998 H21 G91 57 G91 H23 H23 H 0 1 N N N -79.108 -15.298 -56.018 7.552 1.899 -1.645 H23 G91 58 G91 H24 H24 H 0 1 N N N -78.283 -16.133 -54.658 7.215 2.977 -0.223 H24 G91 59 G91 H25 H25 H 0 1 N N N -79.119 -14.388 -53.178 8.028 1.281 1.363 H25 G91 60 G91 H26 H26 H 0 1 N N N -76.799 -13.685 -53.434 6.578 -0.615 0.768 H26 G91 61 G91 H27 H27 H 0 1 N N N -77.366 -12.424 -54.580 7.115 -0.564 -0.966 H27 G91 62 G91 H28 H28 H 0 1 N N N -79.773 -12.976 -55.855 9.301 0.114 -1.183 H28 G91 63 G91 H29 H29 H 0 1 N N N -79.949 -12.148 -54.271 10.016 1.501 -0.326 H29 G91 64 # 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 G91 C17 C16 DOUB Y N 1 G91 C17 C18 SING Y N 2 G91 O20 C18 SING N N 3 G91 C16 C15 SING Y N 4 G91 C18 C19 DOUB Y N 5 G91 C15 C9 SING N N 6 G91 C15 C14 DOUB Y N 7 G91 C19 C14 SING Y N 8 G91 C7 C9 SING N N 9 G91 C7 O27 SING N N 10 G91 C7 C6 SING N N 11 G91 C9 C10 DOUB N N 12 G91 C14 O13 SING N N 13 G91 C5 C6 DOUB Y N 14 G91 C5 C4 SING Y N 15 G91 O27 C26 SING N N 16 G91 C6 C1 SING Y N 17 G91 C10 C11 SING N N 18 G91 C10 C21 SING N N 19 G91 C11 C12 SING N N 20 G91 C4 C3 DOUB Y N 21 G91 C26 C21 DOUB Y N 22 G91 C26 C25 SING Y N 23 G91 C21 C22 SING Y N 24 G91 O13 C12 SING N N 25 G91 C1 C2 DOUB Y N 26 G91 C25 C24 DOUB Y N 27 G91 C3 C2 SING Y N 28 G91 C3 O29 SING N N 29 G91 C22 C23 DOUB Y N 30 G91 C30 O29 SING N N 31 G91 C30 C31 SING N N 32 G91 C24 C23 SING Y N 33 G91 C24 O28 SING N N 34 G91 C31 N32 SING N N 35 G91 N32 C33 SING N N 36 G91 N32 C35 SING N N 37 G91 C33 C34 SING N N 38 G91 C36 F37 SING N N 39 G91 C36 C34 SING N N 40 G91 C35 C34 SING N N 41 G91 C4 H1 SING N N 42 G91 C5 H2 SING N N 43 G91 C11 H3 SING N N 44 G91 C11 H4 SING N N 45 G91 C7 H5 SING N N 46 G91 C12 H6 SING N N 47 G91 C12 H7 SING N N 48 G91 C1 H8 SING N N 49 G91 C2 H9 SING N N 50 G91 C16 H10 SING N N 51 G91 C17 H11 SING N N 52 G91 C19 H12 SING N N 53 G91 O20 H13 SING N N 54 G91 C22 H14 SING N N 55 G91 C23 H15 SING N N 56 G91 C25 H16 SING N N 57 G91 O28 H17 SING N N 58 G91 C30 H18 SING N N 59 G91 C30 H19 SING N N 60 G91 C31 H20 SING N N 61 G91 C31 H21 SING N N 62 G91 C33 H23 SING N N 63 G91 C33 H24 SING N N 64 G91 C34 H25 SING N N 65 G91 C35 H26 SING N N 66 G91 C35 H27 SING N N 67 G91 C36 H28 SING N N 68 G91 C36 H29 SING N N 69 # 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 G91 SMILES ACDLabs 12.01 "c1c(ccc(c1)C5C2=C(CCOc3c2ccc(c3)O)c4ccc(O)cc4O5)OCCN6CC(C6)CF" G91 InChI InChI 1.03 "InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m0/s1" G91 InChIKey InChI 1.03 OXWBLBDJUUJFFV-LJAQVGFWSA-N G91 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2c(OCCC3=C2[C@@H](Oc4cc(O)ccc34)c5ccc(OCCN6CC(CF)C6)cc5)c1" G91 SMILES CACTVS 3.385 "Oc1ccc2c(OCCC3=C2[CH](Oc4cc(O)ccc34)c5ccc(OCCN6CC(CF)C6)cc5)c1" G91 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1[C@H]2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C6)CF" G91 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C6)CF" # 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 G91 "SYSTEMATIC NAME" ACDLabs 12.01 "(8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G91 "Create component" 2018-05-16 RCSB G91 "Initial release" 2019-02-20 RCSB #