data_F6E # _chem_comp.id F6E _chem_comp.name "(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2019-02-01 _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 416.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F6E _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 6GOM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 F6E N1 N1 N 0 1 N N N 72.880 109.169 20.883 -2.010 0.963 1.125 N1 F6E 1 F6E C2 C1 C 0 1 N N N 73.522 109.269 19.554 -3.319 0.827 0.492 C2 F6E 2 F6E N3 N2 N 0 1 Y N N 73.919 113.673 21.689 -2.097 5.026 -1.037 N3 F6E 3 F6E C4 C2 C 0 1 N N S 72.872 106.653 20.427 -1.141 -1.322 1.032 C4 F6E 4 F6E C5 C3 C 0 1 N N N 72.160 105.359 20.948 -0.634 -0.863 -0.337 C5 F6E 5 F6E C6 C4 C 0 1 Y N N 72.271 104.175 19.994 0.870 -0.769 -0.310 C6 F6E 6 F6E C9 C5 C 0 1 Y N N 72.452 101.947 18.179 3.632 -0.598 -0.249 C9 F6E 7 F6E C11 C6 C 0 1 Y N N 73.704 100.144 16.981 5.732 0.707 0.075 C11 F6E 8 F6E C12 C7 C 0 1 Y N N 73.800 99.100 16.071 7.110 0.787 0.104 C12 F6E 9 F6E C13 C8 C 0 1 Y N N 72.670 98.737 15.317 7.876 -0.334 -0.162 C13 F6E 10 F6E C14 C9 C 0 1 Y N N 71.463 99.405 15.541 7.266 -1.540 -0.459 C14 F6E 11 F6E C15 C10 C 0 1 Y N N 71.315 100.445 16.483 5.889 -1.631 -0.491 C15 F6E 12 F6E C16 C11 C 0 1 Y N N 71.764 103.135 17.828 2.856 0.529 0.013 C16 F6E 13 F6E C24 C12 C 0 1 N N N 76.068 108.912 22.967 -5.887 -4.042 -1.395 C24 F6E 14 F6E O1 O1 O 0 1 N N N 72.191 110.054 22.849 -0.304 2.307 1.593 O1 F6E 15 F6E C18 C13 C 0 1 N N N 72.834 110.165 21.807 -1.332 2.118 0.971 C18 F6E 16 F6E C19 C14 C 0 1 Y N N 73.491 111.503 21.574 -1.837 3.151 0.050 C19 F6E 17 F6E C21 C15 C 0 1 Y N N 73.116 112.702 22.179 -1.347 4.416 -0.089 C21 F6E 18 F6E C20 C16 C 0 1 Y N N 74.783 113.124 20.800 -3.033 4.137 -1.459 C20 F6E 19 F6E N2 N3 N 0 1 Y N N 74.521 111.796 20.736 -2.881 3.020 -0.808 N2 F6E 20 F6E C1 C17 C 0 1 N N N 74.928 108.650 19.459 -3.273 -0.287 -0.558 C1 F6E 21 F6E N N4 N 0 1 N N N 75.198 107.523 20.383 -3.431 -1.582 0.117 N F6E 22 F6E C22 C18 C 0 1 N N N 76.611 107.481 20.862 -4.681 -2.330 -0.030 C22 F6E 23 F6E C23 C19 C 0 1 N N N 76.930 108.704 21.740 -4.580 -3.260 -1.241 C23 F6E 24 F6E C3 C20 C 0 1 N N N 72.195 107.876 21.081 -1.408 -0.104 1.923 C3 F6E 25 F6E C C21 C 0 1 N N N 74.314 106.615 20.832 -2.443 -2.085 0.864 C F6E 26 F6E O O2 O 0 1 N N N 74.555 105.787 21.685 -2.587 -3.158 1.410 O F6E 27 F6E C17 C22 C 0 1 Y N N 71.631 104.243 18.747 1.479 0.438 -0.019 C17 F6E 28 F6E C8 C23 C 0 1 Y N N 73.081 101.910 19.446 3.013 -1.810 -0.547 C8 F6E 29 F6E C7 C24 C 0 1 Y N N 72.985 103.009 20.346 1.635 -1.891 -0.571 C7 F6E 30 F6E C10 C25 C 0 1 Y N N 72.501 100.806 17.205 5.113 -0.505 -0.223 C10 F6E 31 F6E H1 H1 H 0 1 N N N 73.601 110.335 19.293 -4.064 0.581 1.249 H1 F6E 32 F6E H2 H2 H 0 1 N N N 72.876 108.760 18.824 -3.589 1.767 0.011 H2 F6E 33 F6E H3 H3 H 0 1 N N N 73.882 114.640 21.941 -1.988 5.936 -1.354 H3 F6E 34 F6E H4 H4 H 0 1 N N N 72.779 106.712 19.333 -0.397 -1.967 1.500 H4 F6E 35 F6E H5 H5 H 0 1 N N N 71.094 105.585 21.099 -0.939 -1.582 -1.097 H5 F6E 36 F6E H6 H6 H 0 1 N N N 72.614 105.075 21.909 -1.055 0.114 -0.571 H6 F6E 37 F6E H7 H7 H 0 1 N N N 74.584 100.449 17.528 5.135 1.582 0.288 H7 F6E 38 F6E H8 H8 H 0 1 N N N 74.733 98.572 15.943 7.591 1.726 0.335 H8 F6E 39 F6E H9 H9 H 0 1 N N N 72.734 97.954 14.576 8.953 -0.267 -0.139 H9 F6E 40 F6E H10 H10 H 0 1 N N N 70.599 99.110 14.964 7.869 -2.412 -0.666 H10 F6E 41 F6E H11 H11 H 0 1 N N N 70.369 100.938 16.650 5.414 -2.572 -0.723 H11 F6E 42 F6E H12 H12 H 0 1 N N N 71.326 103.215 16.844 3.331 1.471 0.245 H12 F6E 43 F6E H13 H13 H 0 1 N N N 76.401 109.815 23.501 -6.065 -4.633 -0.496 H13 F6E 44 F6E H14 H14 H 0 1 N N N 75.018 109.033 22.661 -6.712 -3.344 -1.540 H14 F6E 45 F6E H15 H15 H 0 1 N N N 76.158 108.039 23.631 -5.814 -4.704 -2.257 H15 F6E 46 F6E H16 H16 H 0 1 N N N 72.328 112.831 22.906 -0.519 4.849 0.453 H16 F6E 47 F6E H17 H17 H 0 1 N N N 75.544 113.651 20.243 -3.783 4.326 -2.213 H17 F6E 48 F6E H19 H19 H 0 1 N N N 75.068 108.285 18.431 -4.083 -0.148 -1.275 H19 F6E 49 F6E H20 H20 H 0 1 N N N 75.661 109.443 19.669 -2.315 -0.260 -1.078 H20 F6E 50 F6E H21 H21 H 0 1 N N N 76.764 106.565 21.451 -4.859 -2.921 0.868 H21 F6E 51 F6E H22 H22 H 0 1 N N N 77.286 107.476 19.993 -5.507 -1.633 -0.176 H22 F6E 52 F6E H23 H23 H 0 1 N N N 77.972 108.607 22.079 -3.755 -3.958 -1.095 H23 F6E 53 F6E H24 H24 H 0 1 N N N 76.832 109.600 21.109 -4.402 -2.670 -2.139 H24 F6E 54 F6E H25 H25 H 0 1 N N N 71.181 107.964 20.665 -0.469 0.248 2.350 H25 F6E 55 F6E H26 H26 H 0 1 N N N 72.132 107.689 22.163 -2.090 -0.384 2.727 H26 F6E 56 F6E H27 H27 H 0 1 N N N 71.047 105.111 18.478 0.877 1.311 0.184 H27 F6E 57 F6E H28 H28 H 0 1 N N N 73.643 101.034 19.735 3.610 -2.687 -0.752 H28 F6E 58 F6E H29 H29 H 0 1 N N N 73.465 102.950 21.312 1.154 -2.832 -0.793 H29 F6E 59 # 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 F6E C13 C14 DOUB Y N 1 F6E C13 C12 SING Y N 2 F6E C14 C15 SING Y N 3 F6E C12 C11 DOUB Y N 4 F6E C15 C10 DOUB Y N 5 F6E C11 C10 SING Y N 6 F6E C10 C9 SING N N 7 F6E C16 C9 DOUB Y N 8 F6E C16 C17 SING Y N 9 F6E C9 C8 SING Y N 10 F6E C17 C6 DOUB Y N 11 F6E C8 C7 DOUB Y N 12 F6E C1 C2 SING N N 13 F6E C1 N SING N N 14 F6E C2 N1 SING N N 15 F6E C6 C7 SING Y N 16 F6E C6 C5 SING N N 17 F6E N C SING N N 18 F6E N C22 SING N N 19 F6E C4 C SING N N 20 F6E C4 C5 SING N N 21 F6E C4 C3 SING N N 22 F6E N2 C20 DOUB Y N 23 F6E N2 C19 SING Y N 24 F6E C20 N3 SING Y N 25 F6E C O DOUB N N 26 F6E C22 C23 SING N N 27 F6E N1 C3 SING N N 28 F6E N1 C18 SING N N 29 F6E C19 C18 SING N N 30 F6E C19 C21 DOUB Y N 31 F6E N3 C21 SING Y N 32 F6E C23 C24 SING N N 33 F6E C18 O1 DOUB N N 34 F6E C2 H1 SING N N 35 F6E C2 H2 SING N N 36 F6E N3 H3 SING N N 37 F6E C4 H4 SING N N 38 F6E C5 H5 SING N N 39 F6E C5 H6 SING N N 40 F6E C11 H7 SING N N 41 F6E C12 H8 SING N N 42 F6E C13 H9 SING N N 43 F6E C14 H10 SING N N 44 F6E C15 H11 SING N N 45 F6E C16 H12 SING N N 46 F6E C24 H13 SING N N 47 F6E C24 H14 SING N N 48 F6E C24 H15 SING N N 49 F6E C21 H16 SING N N 50 F6E C20 H17 SING N N 51 F6E C1 H19 SING N N 52 F6E C1 H20 SING N N 53 F6E C22 H21 SING N N 54 F6E C22 H22 SING N N 55 F6E C23 H23 SING N N 56 F6E C23 H24 SING N N 57 F6E C3 H25 SING N N 58 F6E C3 H26 SING N N 59 F6E C17 H27 SING N N 60 F6E C8 H28 SING N N 61 F6E C7 H29 SING N N 62 # 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 F6E InChI InChI 1.03 "InChI=1S/C25H28N4O2/c1-2-12-28-13-14-29(25(31)23-16-26-18-27-23)17-22(24(28)30)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,16,18,22H,2,12-15,17H2,1H3,(H,26,27)/t22-/m0/s1" F6E InChIKey InChI 1.03 NXIUWTFGGYLRTA-QFIPXVFZSA-N F6E SMILES_CANONICAL CACTVS 3.385 "CCCN1CCN(C[C@H](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4" F6E SMILES CACTVS 3.385 "CCCN1CCN(C[CH](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4" F6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1CCN(C[C@@H](C1=O)Cc2ccc(cc2)c3ccccc3)C(=O)c4c[nH]cn4" F6E SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1CCN(CC(C1=O)Cc2ccc(cc2)c3ccccc3)C(=O)c4c[nH]cn4" # 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 F6E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F6E "Create component" 2018-06-01 EBI F6E "Initial release" 2019-02-06 RCSB #