data_K6Y # _chem_comp.id K6Y _chem_comp.name "(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 F N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-02 _chem_comp.pdbx_modified_date 2019-08-02 _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 463.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K6Y _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 6MYN _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 K6Y C4 C1 C 0 1 Y N N 13.174 46.281 -5.045 -5.461 -0.825 0.173 C4 K6Y 1 K6Y C14 C2 C 0 1 Y N N 19.022 42.111 -6.936 1.188 2.648 -0.240 C14 K6Y 2 K6Y C11 C3 C 0 1 Y N N 16.596 42.987 -5.803 -1.470 1.831 0.068 C11 K6Y 3 K6Y C7 C4 C 0 1 N N R 13.439 45.038 -4.202 -5.367 0.666 0.366 C7 K6Y 4 K6Y C8 C5 C 0 1 N N N 12.202 44.225 -3.994 -5.905 1.037 1.750 C8 K6Y 5 K6Y C9 C6 C 0 1 N N N 14.489 44.201 -4.800 -3.960 1.087 0.259 C9 K6Y 6 K6Y C10 C7 C 0 1 N N N 15.423 43.617 -5.263 -2.838 1.422 0.173 C10 K6Y 7 K6Y C12 C8 C 0 1 Y N N 16.743 42.905 -7.187 -0.472 0.893 -0.178 C12 K6Y 8 K6Y C13 C9 C 0 1 Y N N 17.935 42.453 -7.754 0.861 1.303 -0.279 C13 K6Y 9 K6Y C3 C10 C 0 1 Y N N 12.189 47.224 -4.697 -5.067 -1.558 -0.970 C3 K6Y 10 K6Y C1 C11 C 0 1 N N N 11.607 49.499 -5.819 -5.132 -4.058 -1.513 C1 K6Y 11 K6Y C15 C12 C 0 1 Y N N 18.882 42.170 -5.553 0.191 3.574 0.059 C15 K6Y 12 K6Y C16 C13 C 0 1 Y N N 17.681 42.571 -5.022 -1.121 3.178 0.211 C16 K6Y 13 K6Y C18 C14 C 0 1 N N N 20.350 41.660 -7.517 2.521 3.208 -0.628 C18 K6Y 14 K6Y C19 C15 C 0 1 N N N 20.762 42.555 -8.724 3.242 2.474 -1.749 C19 K6Y 15 K6Y C2 C16 C 0 1 Y N N 12.272 48.188 -5.627 -5.353 -2.843 -0.650 C2 K6Y 16 K6Y C20 C17 C 0 1 N N N 20.216 41.504 -9.698 3.970 1.633 -0.702 C20 K6Y 17 K6Y C21 C18 C 0 1 N N N 20.157 40.516 -8.562 3.686 2.768 0.270 C21 K6Y 18 K6Y C23 C19 C 0 1 Y N N 17.877 42.348 -9.235 1.897 0.240 -0.287 C23 K6Y 19 K6Y C25 C20 C 0 1 Y N N 17.008 42.488 -11.218 2.785 -1.726 -0.058 C25 K6Y 20 K6Y C26 C21 C 0 1 Y N N 18.261 41.912 -11.400 3.836 -0.791 -0.058 C26 K6Y 21 K6Y C27 C22 C 0 1 N N N 19.027 41.345 -12.523 5.270 -1.072 0.117 C27 K6Y 22 K6Y C30 C23 C 0 1 N N N 19.250 41.216 -14.938 7.298 -1.063 1.468 C30 K6Y 23 K6Y C31 C24 C 0 1 N N N 16.068 42.933 -12.263 2.923 -3.187 0.128 C31 K6Y 24 K6Y F17 F1 F 0 1 N N N 17.504 42.491 -3.683 -2.072 4.094 0.499 F17 K6Y 25 K6Y N22 N1 N 0 1 Y N N 18.839 41.869 -10.098 3.243 0.426 -0.318 N22 K6Y 26 K6Y N24 N2 N 0 1 Y N N 16.785 42.740 -9.867 1.637 -1.050 -0.189 N24 K6Y 27 K6Y N29 N3 N 0 1 N N N 18.580 41.668 -13.731 5.850 -0.892 1.320 N29 K6Y 28 K6Y N33 N4 N 0 1 N N N 15.028 43.661 -11.866 1.826 -3.967 0.179 N33 K6Y 29 K6Y N5 N5 N 0 1 Y N N 13.811 46.636 -6.130 -5.917 -1.695 1.028 N5 K6Y 30 K6Y O28 O1 O 0 1 N N N 20.006 40.610 -12.354 5.931 -1.468 -0.824 O28 K6Y 31 K6Y O32 O2 O 0 1 N N N 16.256 42.622 -13.451 4.027 -3.684 0.236 O32 K6Y 32 K6Y O34 O3 O 0 1 N N N 13.701 45.420 -2.879 -6.139 1.326 -0.638 O34 K6Y 33 K6Y O6 O4 O 0 1 Y N N 13.227 47.872 -6.517 -5.870 -2.820 0.586 O6 K6Y 34 K6Y H1 H1 H 0 1 N N N 12.441 43.342 -3.383 -5.316 0.533 2.516 H1 K6Y 35 K6Y H2 H2 H 0 1 N N N 11.446 44.834 -3.478 -5.837 2.115 1.889 H2 K6Y 36 K6Y H3 H3 H 0 1 N N N 11.809 43.900 -4.969 -6.947 0.725 1.829 H3 K6Y 37 K6Y H4 H4 H 0 1 N N N 15.924 43.195 -7.828 -0.727 -0.150 -0.290 H4 K6Y 38 K6Y H5 H5 H 0 1 N N N 11.510 47.181 -3.859 -4.637 -1.181 -1.886 H5 K6Y 39 K6Y H6 H6 H 0 1 N N N 12.035 50.003 -6.698 -4.138 -4.462 -1.324 H6 K6Y 40 K6Y H7 H7 H 0 1 N N N 10.529 49.344 -5.974 -5.882 -4.813 -1.276 H7 K6Y 41 K6Y H8 H8 H 0 1 N N N 11.763 50.123 -4.927 -5.218 -3.779 -2.563 H8 K6Y 42 K6Y H9 H9 H 0 1 N N N 19.706 41.904 -4.907 0.449 4.616 0.172 H9 K6Y 43 K6Y H10 H10 H 0 1 N N N 21.150 41.481 -6.783 2.487 4.287 -0.780 H10 K6Y 44 K6Y H11 H11 H 0 1 N N N 21.846 42.723 -8.808 2.573 1.890 -2.381 H11 K6Y 45 K6Y H12 H12 H 0 1 N N N 20.237 43.521 -8.766 3.907 3.117 -2.326 H12 K6Y 46 K6Y H13 H13 H 0 1 N N N 20.898 41.236 -10.519 5.028 1.467 -0.910 H13 K6Y 47 K6Y H14 H14 H 0 1 N N N 19.193 39.994 -8.477 4.487 3.506 0.321 H14 K6Y 48 K6Y H15 H15 H 0 1 N N N 20.974 39.779 -8.571 3.363 2.426 1.253 H15 K6Y 49 K6Y H16 H16 H 0 1 N N N 18.714 41.597 -15.820 7.815 -0.357 0.818 H16 K6Y 50 K6Y H17 H17 H 0 1 N N N 20.284 41.592 -14.946 7.581 -0.878 2.504 H17 K6Y 51 K6Y H18 H18 H 0 1 N N N 19.260 40.116 -14.962 7.574 -2.081 1.193 H18 K6Y 52 K6Y H19 H19 H 0 1 N N N 17.761 42.237 -13.812 5.310 -0.650 2.088 H19 K6Y 53 K6Y H20 H20 H 0 1 N N N 14.358 43.982 -12.535 0.944 -3.571 0.093 H20 K6Y 54 K6Y H21 H21 H 0 1 N N N 14.917 43.888 -10.898 1.917 -4.925 0.301 H21 K6Y 55 K6Y H22 H22 H 0 1 N N N 13.866 44.647 -2.352 -5.853 1.137 -1.542 H22 K6Y 56 # # 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 K6Y C30 N29 SING N N 1 K6Y N29 C27 SING N N 2 K6Y O32 C31 DOUB N N 3 K6Y C27 O28 DOUB N N 4 K6Y C27 C26 SING N N 5 K6Y C31 N33 SING N N 6 K6Y C31 C25 SING N N 7 K6Y C26 C25 DOUB Y N 8 K6Y C26 N22 SING Y N 9 K6Y C25 N24 SING Y N 10 K6Y N22 C20 SING N N 11 K6Y N22 C23 SING Y N 12 K6Y N24 C23 DOUB Y N 13 K6Y C20 C19 SING N N 14 K6Y C20 C21 SING N N 15 K6Y C23 C13 SING N N 16 K6Y C19 C18 SING N N 17 K6Y C21 C18 SING N N 18 K6Y C13 C12 DOUB Y N 19 K6Y C13 C14 SING Y N 20 K6Y C18 C14 SING N N 21 K6Y C12 C11 SING Y N 22 K6Y C14 C15 DOUB Y N 23 K6Y O6 N5 SING Y N 24 K6Y O6 C2 SING Y N 25 K6Y N5 C4 DOUB Y N 26 K6Y C1 C2 SING N N 27 K6Y C11 C10 SING N N 28 K6Y C11 C16 DOUB Y N 29 K6Y C2 C3 DOUB Y N 30 K6Y C15 C16 SING Y N 31 K6Y C10 C9 TRIP N N 32 K6Y C4 C3 SING Y N 33 K6Y C4 C7 SING N N 34 K6Y C16 F17 SING N N 35 K6Y C9 C7 SING N N 36 K6Y C7 C8 SING N N 37 K6Y C7 O34 SING N N 38 K6Y C8 H1 SING N N 39 K6Y C8 H2 SING N N 40 K6Y C8 H3 SING N N 41 K6Y C12 H4 SING N N 42 K6Y C3 H5 SING N N 43 K6Y C1 H6 SING N N 44 K6Y C1 H7 SING N N 45 K6Y C1 H8 SING N N 46 K6Y C15 H9 SING N N 47 K6Y C18 H10 SING N N 48 K6Y C19 H11 SING N N 49 K6Y C19 H12 SING N N 50 K6Y C20 H13 SING N N 51 K6Y C21 H14 SING N N 52 K6Y C21 H15 SING N N 53 K6Y C30 H16 SING N N 54 K6Y C30 H17 SING N N 55 K6Y C30 H18 SING N N 56 K6Y N29 H19 SING N N 57 K6Y N33 H20 SING N N 58 K6Y N33 H21 SING N N 59 K6Y O34 H22 SING N N 60 # # 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 K6Y SMILES ACDLabs 12.01 "c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F" K6Y InChI InChI 1.03 "InChI=1S/C24H22FN5O4/c1-11-6-18(29-34-11)24(2,33)5-4-12-9-16-15(10-17(12)25)13-7-14(8-13)30-20(23(32)27-3)19(21(26)31)28-22(16)30/h6,9-10,13-14,33H,7-8H2,1-3H3,(H2,26,31)(H,27,32)/t13-,14+,24-/m1/s1" K6Y InChIKey InChI 1.03 GFVXWRXUSFUWQS-QWJLCTJOSA-N K6Y SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C@@](C)(O)c5cc(C)on5" K6Y SMILES CACTVS 3.385 "CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C](C)(O)c5cc(C)on5" K6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)[C@@](C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O" K6Y SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)C(C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)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 K6Y "SYSTEMATIC NAME" ACDLabs 12.01 "(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide" K6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "9-fluoranyl-~{N}3-methyl-10-[(3~{R})-3-(5-methyl-1,2-oxazol-3-yl)-3-oxidanyl-but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K6Y "Create component" 2018-11-02 RCSB K6Y "Initial release" 2019-08-07 RCSB ##