data_8KG # _chem_comp.id 8KG _chem_comp.name "2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 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 2020-06-01 _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 341.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8KG _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 5PGY _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 8KG C13 C1 C 0 1 Y N N 43.378 63.365 77.356 -0.600 2.319 -1.398 C13 8KG 1 8KG C18 C2 C 0 1 N N N 44.971 60.745 79.753 1.831 0.099 0.177 C18 8KG 2 8KG C17 C3 C 0 1 Y N N 42.626 61.152 77.852 -0.678 2.216 0.993 C17 8KG 3 8KG C16 C4 C 0 1 Y N N 41.369 61.649 78.162 -0.700 3.597 1.052 C16 8KG 4 8KG C15 C5 C 0 1 Y N N 41.116 62.999 78.070 -0.673 4.339 -0.114 C15 8KG 5 8KG C22 C6 C 0 1 N N N 44.080 62.900 80.875 4.371 -0.015 0.742 C22 8KG 6 8KG C23 C7 C 0 1 N N N 42.841 62.543 81.742 4.864 -1.362 0.182 C23 8KG 7 8KG C24 C8 C 0 1 N N N 43.334 61.066 81.705 3.818 -1.168 -0.931 C24 8KG 8 8KG C11 C9 C 0 1 Y N N 43.659 62.003 77.456 -0.627 1.577 -0.231 C11 8KG 9 8KG C12 C10 C 0 1 N N N 45.736 61.484 78.680 0.772 -0.397 -0.774 C12 8KG 10 8KG C1 C11 C 0 1 N N N 45.954 62.356 76.282 -1.676 -0.415 -1.272 C1 8KG 11 8KG C2 C12 C 0 1 N N N 45.119 61.461 77.249 -0.603 0.071 -0.295 C2 8KG 12 8KG C3 C13 C 0 1 N N N 45.122 60.035 76.617 -0.882 -0.503 1.095 C3 8KG 13 8KG C4 C14 C 0 1 N N N 44.484 60.054 75.216 -2.258 -0.035 1.574 C4 8KG 14 8KG C5 C15 C 0 1 N N N 45.292 60.966 74.290 -3.330 -0.521 0.597 C5 8KG 15 8KG C6 C16 C 0 1 N N N 45.324 62.379 74.881 -3.052 0.053 -0.793 C6 8KG 16 8KG C7 C17 C 0 1 N N N 47.384 61.822 76.140 -1.651 -1.944 -1.337 C7 8KG 17 8KG C8 C18 C 0 1 N N N 46.717 60.431 74.174 -3.306 -2.049 0.532 C8 8KG 18 8KG C9 C19 C 0 1 N N N 47.368 60.409 75.555 -1.930 -2.517 0.054 C9 8KG 19 8KG C10 C20 C 0 1 N N N 46.555 59.500 76.476 -0.857 -2.031 1.030 C10 8KG 20 8KG C14 C21 C 0 1 Y N N 42.118 63.856 77.661 -0.622 3.699 -1.339 C14 8KG 21 8KG N19 N1 N 0 1 N N N 44.261 61.466 80.647 3.112 -0.292 0.023 N19 8KG 22 8KG O20 O1 O 0 1 N N N 45.004 59.527 79.789 1.530 0.850 1.081 O20 8KG 23 8KG O21 O2 O 0 1 N N N 47.472 61.231 73.273 -4.307 -2.503 -0.380 O21 8KG 24 8KG O25 O3 O 0 1 N N N 42.930 63.022 83.076 6.214 -1.331 -0.285 O25 8KG 25 8KG H41 H1 H 0 1 N N N 44.152 64.047 77.037 -0.556 1.819 -2.354 H41 8KG 26 8KG H45 H2 H 0 1 N N N 42.809 60.090 77.918 -0.699 1.636 1.904 H45 8KG 27 8KG H44 H3 H 0 1 N N N 40.586 60.975 78.477 -0.740 4.096 2.009 H44 8KG 28 8KG H43 H4 H 0 1 N N N 40.138 63.386 78.317 -0.690 5.417 -0.069 H43 8KG 29 8KG H48 H5 H 0 1 N N N 44.900 63.383 81.426 4.264 -0.003 1.827 H48 8KG 30 8KG H47 H6 H 0 1 N N N 43.853 63.482 79.970 4.917 0.846 0.359 H47 8KG 31 8KG H49 H7 H 0 1 N N N 41.880 62.703 81.231 4.659 -2.210 0.835 H49 8KG 32 8KG H50 H8 H 0 1 N N N 42.572 60.336 81.395 4.201 -0.645 -1.807 H50 8KG 33 8KG H51 H9 H 0 1 N N N 43.817 60.721 82.631 3.272 -2.076 -1.184 H51 8KG 34 8KG H39 H10 H 0 1 N N N 46.740 61.040 78.619 0.965 0.000 -1.771 H39 8KG 35 8KG H40 H11 H 0 1 N N N 45.819 62.536 78.992 0.795 -1.486 -0.806 H40 8KG 36 8KG H26 H12 H 0 1 N N N 45.987 63.380 76.682 -1.477 -0.006 -2.263 H26 8KG 37 8KG H27 H13 H 0 1 N N N 44.546 59.358 77.265 -0.118 -0.156 1.791 H27 8KG 38 8KG H28 H14 H 0 1 N N N 43.453 60.430 75.290 -2.456 -0.444 2.565 H28 8KG 39 8KG H29 H15 H 0 1 N N N 44.474 59.033 74.806 -2.275 1.054 1.620 H29 8KG 40 8KG H30 H16 H 0 1 N N N 44.823 60.992 73.295 -4.310 -0.187 0.938 H30 8KG 41 8KG H32 H17 H 0 1 N N N 45.919 63.033 74.226 -3.069 1.142 -0.747 H32 8KG 42 8KG H31 H18 H 0 1 N N N 44.297 62.766 74.951 -3.816 -0.293 -1.489 H31 8KG 43 8KG H33 H19 H 0 1 N N N 47.863 61.799 77.130 -2.415 -2.290 -2.033 H33 8KG 44 8KG H34 H20 H 0 1 N N N 47.954 62.485 75.472 -0.671 -2.277 -1.678 H34 8KG 45 8KG H35 H21 H 0 1 N N N 46.668 59.398 73.800 -3.504 -2.458 1.523 H35 8KG 46 8KG H36 H22 H 0 1 N N N 48.397 60.030 75.474 -1.913 -3.606 0.007 H36 8KG 47 8KG H38 H23 H 0 1 N N N 46.524 58.486 76.051 0.123 -2.365 0.689 H38 8KG 48 8KG H37 H24 H 0 1 N N N 47.030 59.468 77.467 -1.056 -2.440 2.021 H37 8KG 49 8KG H42 H25 H 0 1 N N N 41.919 64.914 77.578 -0.600 4.279 -2.250 H42 8KG 50 8KG H46 H26 H 0 1 N N N 48.356 60.889 73.209 -4.349 -3.465 -0.471 H46 8KG 51 8KG H52 H27 H 0 1 N N N 42.148 62.774 83.555 6.527 -2.175 -0.638 H52 8KG 52 # # 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 8KG O21 C8 SING N N 1 8KG C8 C5 SING N N 2 8KG C8 C9 SING N N 3 8KG C5 C6 SING N N 4 8KG C5 C4 SING N N 5 8KG C6 C1 SING N N 6 8KG C4 C3 SING N N 7 8KG C9 C7 SING N N 8 8KG C9 C10 SING N N 9 8KG C7 C1 SING N N 10 8KG C1 C2 SING N N 11 8KG C10 C3 SING N N 12 8KG C3 C2 SING N N 13 8KG C2 C11 SING N N 14 8KG C2 C12 SING N N 15 8KG C13 C11 DOUB Y N 16 8KG C13 C14 SING Y N 17 8KG C11 C17 SING Y N 18 8KG C14 C15 DOUB Y N 19 8KG C17 C16 DOUB Y N 20 8KG C15 C16 SING Y N 21 8KG C12 C18 SING N N 22 8KG C18 O20 DOUB N N 23 8KG C18 N19 SING N N 24 8KG N19 C22 SING N N 25 8KG N19 C24 SING N N 26 8KG C22 C23 SING N N 27 8KG C24 C23 SING N N 28 8KG C23 O25 SING N N 29 8KG C13 H41 SING N N 30 8KG C17 H45 SING N N 31 8KG C16 H44 SING N N 32 8KG C15 H43 SING N N 33 8KG C22 H48 SING N N 34 8KG C22 H47 SING N N 35 8KG C23 H49 SING N N 36 8KG C24 H50 SING N N 37 8KG C24 H51 SING N N 38 8KG C12 H39 SING N N 39 8KG C12 H40 SING N N 40 8KG C1 H26 SING N N 41 8KG C3 H27 SING N N 42 8KG C4 H28 SING N N 43 8KG C4 H29 SING N N 44 8KG C5 H30 SING N N 45 8KG C6 H32 SING N N 46 8KG C6 H31 SING N N 47 8KG C7 H33 SING N N 48 8KG C7 H34 SING N N 49 8KG C8 H35 SING N N 50 8KG C9 H36 SING N N 51 8KG C10 H38 SING N N 52 8KG C10 H37 SING N N 53 8KG C14 H42 SING N N 54 8KG O21 H46 SING N N 55 8KG O25 H52 SING N N 56 # # 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 8KG SMILES ACDLabs 12.01 "c1c(cccc1)C3(CC(=O)N2CC(O)C2)C4CC5CC3CC(C4)C5O" 8KG InChI InChI 1.03 "InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13-,14+,16-,17+,20-,21-/m1/s1" 8KG InChIKey InChI 1.03 OAAZMUGLOXGVNH-TUOVGCFYSA-N 8KG SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CN(C1)C(=O)C[C@@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccccc5" 8KG SMILES CACTVS 3.385 "O[CH]1CN(C1)C(=O)C[C]2(C3CC4CC2CC(C3)[CH]4O)c5ccccc5" 8KG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O" 8KG SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)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 8KG "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-hydroxyazetidin-1-yl)-2-[(1R,2S,3S,5R,6S,7S)-6-hydroxy-2-phenyltricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one" 8KG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-oxidanylazetidin-1-yl)-2-(6-oxidanyl-2-phenyl-2-adamantyl)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 8KG "Create component" 2017-02-10 RCSB 8KG "Modify name" 2017-04-18 RCSB 8KG "Modify name" 2017-04-27 RCSB 8KG "Initial release" 2017-11-01 RCSB 8KG "Other modification" 2020-06-01 RCSB ##