data_8K7 # _chem_comp.id 8K7 _chem_comp.name "1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-10 _chem_comp.pdbx_modified_date 2017-10-27 _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 373.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8K7 _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 5PGV _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 8K7 C13 C1 C 0 1 Y N N 42.895 63.782 77.504 -0.336 -2.397 1.350 C13 8K7 1 8K7 C18 C2 C 0 1 N N N 44.798 61.134 79.524 1.837 0.108 -0.171 C18 8K7 2 8K7 C17 C3 C 0 1 Y N N 42.264 61.514 77.897 -0.511 -2.172 -1.028 C17 8K7 3 8K7 C16 C4 C 0 1 Y N N 41.006 61.928 78.310 -0.417 -3.544 -1.166 C16 8K7 4 8K7 C15 C5 C 0 1 Y N N 40.728 63.270 78.294 -0.289 -4.345 -0.043 C15 8K7 5 8K7 C23 C6 C 0 1 N N N 49.237 60.692 75.711 -2.573 4.476 -0.847 C23 8K7 6 8K7 C24 C7 C 0 1 N N N 43.876 63.140 80.861 4.335 0.474 -0.807 C24 8K7 7 8K7 C11 C8 C 0 1 Y N N 43.234 62.430 77.488 -0.470 -1.599 0.229 C11 8K7 8 8K7 C12 C9 C 0 1 N N N 45.438 61.999 78.468 0.774 0.458 0.840 C12 8K7 9 8K7 C1 C10 C 0 1 N N R 45.391 62.937 76.114 -1.647 0.235 1.414 C1 8K7 10 8K7 C2 C11 C 0 1 N N N 44.684 61.966 77.108 -0.573 -0.102 0.378 C2 8K7 11 8K7 C3 C12 C 0 1 N N S 44.727 60.581 76.392 -0.949 0.519 -0.968 C3 8K7 12 8K7 C4 C13 C 0 1 N N N 43.947 60.626 75.068 -2.296 -0.041 -1.430 C4 8K7 13 8K7 C5 C14 C 0 1 N N N 44.610 61.631 74.126 -3.370 0.297 -0.394 C5 8K7 14 8K7 C6 C15 C 0 1 N N N 44.619 63.013 74.788 -2.994 -0.325 0.952 C6 8K7 15 8K7 C7 C16 C 0 1 N N N 46.838 62.510 75.820 -1.751 1.754 1.565 C7 8K7 16 8K7 C8 C17 C 0 1 N N N 46.064 61.189 73.850 -3.474 1.816 -0.243 C8 8K7 17 8K7 C9 C18 C 0 1 N N N 46.825 61.132 75.172 -2.127 2.376 0.218 C9 8K7 18 8K7 C10 C19 C 0 1 N N N 46.166 60.126 76.107 -1.053 2.038 -0.817 C10 8K7 19 8K7 C14 C20 C 0 1 Y N N 41.637 64.210 77.894 -0.243 -3.769 1.215 C14 8K7 20 8K7 N19 N1 N 0 1 N N N 44.087 61.736 80.503 3.084 0.600 -0.035 N19 8K7 21 8K7 O20 O1 O 0 1 N N N 44.930 59.922 79.470 1.569 -0.617 -1.106 O20 8K7 22 8K7 F21 F1 F 0 1 N N N 39.499 63.687 78.704 -0.197 -5.686 -0.176 F21 8K7 23 8K7 O22 O2 O 0 1 N N N 48.135 60.667 74.788 -2.224 3.794 0.359 O22 8K7 24 8K7 C25 C21 C 0 1 N N N 42.592 62.700 81.619 4.731 1.826 -0.187 C25 8K7 25 8K7 C26 C22 C 0 1 N N N 43.114 61.227 81.472 3.747 1.482 0.946 C26 8K7 26 8K7 O27 O3 O 0 1 N N N 42.666 63.219 82.948 6.095 1.888 0.236 O27 8K7 27 8K7 H43 H1 H 0 1 N N N 43.631 64.513 77.205 -0.300 -1.947 2.332 H43 8K7 28 8K7 H46 H2 H 0 1 N N N 42.498 60.460 77.892 -0.611 -1.547 -1.903 H46 8K7 29 8K7 H45 H3 H 0 1 N N N 40.266 61.212 78.635 -0.445 -3.992 -2.148 H45 8K7 30 8K7 H48 H4 H 0 1 N N N 50.137 60.296 75.219 -3.542 4.121 -1.198 H48 8K7 31 8K7 H49 H5 H 0 1 N N N 49.421 61.727 76.034 -2.626 5.548 -0.657 H49 8K7 32 8K7 H47 H6 H 0 1 N N N 48.996 60.072 76.587 -1.817 4.279 -1.607 H47 8K7 33 8K7 H51 H7 H 0 1 N N N 44.660 63.570 81.502 4.966 -0.357 -0.489 H51 8K7 34 8K7 H50 H8 H 0 1 N N N 43.695 63.807 80.005 4.193 0.511 -1.887 H50 8K7 35 8K7 H41 H9 H 0 1 N N N 46.468 61.648 78.305 1.036 0.026 1.806 H41 8K7 36 8K7 H42 H10 H 0 1 N N N 45.458 63.037 78.831 0.705 1.541 0.933 H42 8K7 37 8K7 H28 H11 H 0 1 N N N 45.408 63.940 76.566 -1.379 -0.208 2.373 H28 8K7 38 8K7 H29 H12 H 0 1 N N N 44.251 59.840 77.051 -0.184 0.279 -1.706 H29 8K7 39 8K7 H31 H13 H 0 1 N N N 42.909 60.934 75.263 -2.564 0.402 -2.389 H31 8K7 40 8K7 H30 H14 H 0 1 N N N 43.952 59.629 74.604 -2.222 -1.123 -1.538 H30 8K7 41 8K7 H32 H15 H 0 1 N N N 44.053 61.677 73.179 -4.330 -0.102 -0.723 H32 8K7 42 8K7 H34 H16 H 0 1 N N N 45.108 63.737 74.120 -2.920 -1.407 0.845 H34 8K7 43 8K7 H33 H17 H 0 1 N N N 43.585 63.334 74.983 -3.759 -0.085 1.690 H33 8K7 44 8K7 H35 H18 H 0 1 N N N 47.409 62.471 76.759 -2.516 1.994 2.303 H35 8K7 45 8K7 H36 H19 H 0 1 N N N 47.305 63.235 75.137 -0.791 2.153 1.893 H36 8K7 46 8K7 H38 H20 H 0 1 N N N 46.064 60.194 73.381 -3.742 2.259 -1.202 H38 8K7 47 8K7 H37 H21 H 0 1 N N N 46.548 61.912 73.177 -4.240 2.056 0.495 H37 8K7 48 8K7 H40 H22 H 0 1 N N N 46.152 59.134 75.632 -0.093 2.437 -0.488 H40 8K7 49 8K7 H39 H23 H 0 1 N N N 46.730 60.073 77.050 -1.321 2.481 -1.776 H39 8K7 50 8K7 H44 H24 H 0 1 N N N 41.381 65.259 77.883 -0.134 -4.392 2.091 H44 8K7 51 8K7 H52 H25 H 0 1 N N N 41.659 62.897 81.071 4.432 2.687 -0.784 H52 8K7 52 8K7 H53 H26 H 0 1 N N N 42.381 60.520 81.057 3.133 2.324 1.265 H53 8K7 53 8K7 H54 H27 H 0 1 N N N 43.556 60.803 82.386 4.204 0.947 1.778 H54 8K7 54 8K7 H55 H28 H 0 1 N N N 41.890 62.962 83.432 6.348 2.736 0.626 H55 8K7 55 # 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 8K7 C8 C5 SING N N 1 8K7 C8 C9 SING N N 2 8K7 C5 C6 SING N N 3 8K7 C5 C4 SING N N 4 8K7 O22 C9 SING N N 5 8K7 O22 C23 SING N N 6 8K7 C6 C1 SING N N 7 8K7 C4 C3 SING N N 8 8K7 C9 C7 SING N N 9 8K7 C9 C10 SING N N 10 8K7 C7 C1 SING N N 11 8K7 C10 C3 SING N N 12 8K7 C1 C2 SING N N 13 8K7 C3 C2 SING N N 14 8K7 C2 C11 SING N N 15 8K7 C2 C12 SING N N 16 8K7 C11 C13 DOUB Y N 17 8K7 C11 C17 SING Y N 18 8K7 C13 C14 SING Y N 19 8K7 C14 C15 DOUB Y N 20 8K7 C17 C16 DOUB Y N 21 8K7 C15 C16 SING Y N 22 8K7 C15 F21 SING N N 23 8K7 C12 C18 SING N N 24 8K7 O20 C18 DOUB N N 25 8K7 C18 N19 SING N N 26 8K7 N19 C24 SING N N 27 8K7 N19 C26 SING N N 28 8K7 C24 C25 SING N N 29 8K7 C26 C25 SING N N 30 8K7 C25 O27 SING N N 31 8K7 C13 H43 SING N N 32 8K7 C17 H46 SING N N 33 8K7 C16 H45 SING N N 34 8K7 C23 H48 SING N N 35 8K7 C23 H49 SING N N 36 8K7 C23 H47 SING N N 37 8K7 C24 H51 SING N N 38 8K7 C24 H50 SING N N 39 8K7 C12 H41 SING N N 40 8K7 C12 H42 SING N N 41 8K7 C1 H28 SING N N 42 8K7 C3 H29 SING N N 43 8K7 C4 H31 SING N N 44 8K7 C4 H30 SING N N 45 8K7 C5 H32 SING N N 46 8K7 C6 H34 SING N N 47 8K7 C6 H33 SING N N 48 8K7 C7 H35 SING N N 49 8K7 C7 H36 SING N N 50 8K7 C8 H38 SING N N 51 8K7 C8 H37 SING N N 52 8K7 C10 H40 SING N N 53 8K7 C10 H39 SING N N 54 8K7 C14 H44 SING N N 55 8K7 C25 H52 SING N N 56 8K7 C26 H53 SING N N 57 8K7 C26 H54 SING N N 58 8K7 O27 H55 SING N N 59 # 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 8K7 SMILES ACDLabs 12.01 "c1cc(ccc1C3(CC(N2CC(O)C2)=O)C4CC5CC3CC(C4)(C5)OC)F" 8K7 InChI InChI 1.03 "InChI=1S/C22H28FNO3/c1-27-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24/h2-5,14,16-17,19,25H,6-13H2,1H3/t14-,16-,17+,21-,22-" 8K7 InChIKey InChI 1.03 AVSPWVIWVZFZOT-GREYGWINSA-N 8K7 SMILES_CANONICAL CACTVS 3.385 "COC12CC3C[C@@H](C1)[C@@](CC(=O)N4C[C@H](O)C4)([C@H](C3)C2)c5ccc(F)cc5" 8K7 SMILES CACTVS 3.385 "COC12CC3C[CH](C1)[C](CC(=O)N4C[CH](O)C4)([CH](C3)C2)c5ccc(F)cc5" 8K7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC12C[C@H]3CC(C1)C[C@@H](C2)C3(CC(=O)N4CC(C4)O)c5ccc(cc5)F" 8K7 SMILES "OpenEye OEToolkits" 2.0.6 "COC12CC3CC(C1)C(C(C3)C2)(CC(=O)N4CC(C4)O)c5ccc(cc5)F" # 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 8K7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(1R,2s,3S,5R,7R)-2-(4-fluorophenyl)-5-methoxytricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one" 8K7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(1~{R},3~{S})-2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-oxidanylazetidin-1-yl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8K7 "Create component" 2017-02-10 RCSB 8K7 "Modify name" 2017-04-18 RCSB 8K7 "Initial release" 2017-11-01 RCSB #