data_FUK # _chem_comp.id FUK _chem_comp.name "2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H42 F N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-30 _chem_comp.pdbx_modified_date 2018-08-17 _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 539.685 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FUK _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 6H6Q _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 FUK C1 C1 C 0 1 N N N 25.733 -3.832 -26.350 -5.617 1.657 -3.060 C1 FUK 1 FUK C2 C2 C 0 1 N N R 25.207 -2.502 -25.847 -4.854 0.769 -2.075 C2 FUK 2 FUK C3 C3 C 0 1 N N N 25.067 -2.478 -24.331 -3.411 1.264 -1.954 C3 FUK 3 FUK N4 N1 N 0 1 N N N 24.357 -1.287 -23.846 -2.671 0.386 -1.037 N4 FUK 4 FUK C5 C4 C 0 1 N N N 24.429 -1.128 -22.383 -1.299 0.872 -0.835 C5 FUK 5 FUK C6 C5 C 0 1 N N N 23.634 -2.134 -21.573 -1.320 2.071 0.078 C6 FUK 6 FUK C10 C6 C 0 1 N N N 24.058 -0.960 -18.131 1.455 3.979 1.604 C10 FUK 7 FUK C11 C7 C 0 1 N N N 25.472 -1.361 -17.744 1.787 5.410 1.174 C11 FUK 8 FUK C12 C8 C 0 1 N N N 23.606 0.190 -17.248 1.912 3.737 3.044 C12 FUK 9 FUK C13 C9 C 0 1 Y N N 23.138 -2.150 -18.017 2.107 2.983 0.669 C13 FUK 10 FUK C15 C10 C 0 1 Y N N 21.873 -3.740 -16.996 3.758 1.838 -0.464 C15 FUK 11 FUK C16 C11 C 0 1 Y N N 21.514 -4.322 -18.206 2.824 1.049 -1.108 C16 FUK 12 FUK C19 C12 C 0 1 N N S 20.581 -5.517 -18.212 3.266 -0.011 -2.084 C19 FUK 13 FUK C21 C13 C 0 1 Y N N 21.294 -6.850 -18.049 3.662 -1.254 -1.331 C21 FUK 14 FUK C22 C14 C 0 1 Y N N 21.280 -7.479 -16.805 2.759 -2.290 -1.185 C22 FUK 15 FUK C23 C15 C 0 1 Y N N 21.888 -8.703 -16.629 3.121 -3.432 -0.494 C23 FUK 16 FUK C24 C16 C 0 1 Y N N 22.510 -9.290 -17.684 4.389 -3.537 0.052 C24 FUK 17 FUK C26 C17 C 0 1 Y N N 22.552 -8.712 -18.920 5.293 -2.498 -0.095 C26 FUK 18 FUK C27 C18 C 0 1 Y N N 21.938 -7.485 -19.109 4.930 -1.360 -0.790 C27 FUK 19 FUK C28 C19 C 0 1 N N R 23.043 -1.034 -24.475 -2.671 -1.001 -1.524 C28 FUK 20 FUK C31 C20 C 0 1 N N R 20.567 -1.158 -22.700 -2.280 -0.662 1.517 C31 FUK 21 FUK C35 C21 C 0 1 N N N 20.306 0.930 -20.800 -3.041 -3.063 2.856 C35 FUK 22 FUK C36 C22 C 0 1 N N R 20.902 1.218 -22.174 -2.260 -3.081 1.540 C36 FUK 23 FUK C37 C23 C 0 1 N N N 21.835 2.415 -22.110 -2.632 -4.332 0.741 C37 FUK 24 FUK C38 C24 C 0 1 N N N 23.267 -0.960 -25.982 -4.115 -1.495 -1.645 C38 FUK 25 FUK O7 O1 O 0 1 N N N 23.162 -3.138 -22.088 -2.379 2.540 0.438 O7 FUK 26 FUK N8 N2 N 0 1 N N N 23.479 -1.867 -20.255 -0.163 2.621 0.495 N8 FUK 27 FUK C9 C25 C 0 1 N N N 23.950 -0.604 -19.628 -0.052 3.714 1.466 C9 FUK 28 FUK N14 N3 N 0 1 Y N N 22.678 -2.675 -16.887 3.379 2.766 0.392 N14 FUK 29 FUK C17 C26 C 0 1 Y N N 22.006 -3.750 -19.389 1.479 1.242 -0.847 C17 FUK 30 FUK C18 C27 C 0 1 Y N N 22.837 -2.654 -19.268 1.109 2.234 0.065 C18 FUK 31 FUK O20 O2 O 0 1 N N N 19.791 -5.481 -19.395 4.385 0.469 -2.833 O20 FUK 32 FUK F25 F1 F 0 1 N N N 23.139 -10.485 -17.493 4.744 -4.652 0.727 F25 FUK 33 FUK C29 C28 C 0 1 N N N 22.287 0.204 -23.960 -1.909 -1.888 -0.539 C29 FUK 34 FUK N30 N4 N 0 1 N N N 21.520 -0.015 -22.717 -2.596 -1.882 0.760 N30 FUK 35 FUK C32 C29 C 0 1 N N N 19.452 -1.064 -23.731 -0.780 -0.618 1.814 C32 FUK 36 FUK C33 C30 C 0 1 N N N 19.983 -1.338 -21.306 -3.062 -0.668 2.833 C33 FUK 37 FUK O34 O3 O 0 1 N N N 19.347 -0.140 -20.865 -2.746 -1.856 3.564 O34 FUK 38 FUK N39 N5 N 0 1 N N N 23.869 -2.229 -26.465 -4.855 -0.617 -2.562 N39 FUK 39 FUK H41 H1 H 0 1 N N N 26.715 -4.033 -25.897 -5.135 1.613 -4.037 H41 FUK 40 FUK H42 H2 H 0 1 N N N 25.031 -4.632 -26.073 -6.645 1.305 -3.146 H42 FUK 41 FUK H40 H3 H 0 1 N N N 25.835 -3.796 -27.445 -5.614 2.686 -2.700 H40 FUK 42 FUK H43 H4 H 0 1 N N N 25.908 -1.709 -26.148 -5.337 0.812 -1.098 H43 FUK 43 FUK H44 H5 H 0 1 N N N 24.510 -3.373 -24.015 -2.937 1.247 -2.935 H44 FUK 44 FUK H45 H6 H 0 1 N N N 26.072 -2.495 -23.884 -3.407 2.282 -1.565 H45 FUK 45 FUK H46 H8 H 0 1 N N N 25.485 -1.213 -22.085 -0.696 0.083 -0.385 H46 FUK 46 FUK H47 H9 H 0 1 N N N 24.057 -0.123 -22.133 -0.869 1.155 -1.796 H47 FUK 47 FUK H51 H10 H 0 1 N N N 25.504 -1.606 -16.672 1.442 5.571 0.153 H51 FUK 48 FUK H52 H11 H 0 1 N N N 25.777 -2.241 -18.330 1.290 6.114 1.841 H52 FUK 49 FUK H50 H12 H 0 1 N N N 26.159 -0.527 -17.950 2.865 5.563 1.222 H50 FUK 50 FUK H55 H13 H 0 1 N N N 23.697 -0.101 -16.191 2.992 3.873 3.111 H55 FUK 51 FUK H53 H14 H 0 1 N N N 24.236 1.070 -17.442 1.415 4.445 3.707 H53 FUK 52 FUK H54 H15 H 0 1 N N N 22.557 0.434 -17.472 1.655 2.720 3.341 H54 FUK 53 FUK H56 H16 H 0 1 N N N 21.479 -4.173 -16.088 4.809 1.693 -0.663 H56 FUK 54 FUK H58 H17 H 0 1 N N N 19.909 -5.405 -17.348 2.447 -0.243 -2.764 H58 FUK 55 FUK H60 H18 H 0 1 N N N 20.788 -7.002 -15.971 1.770 -2.208 -1.610 H60 FUK 56 FUK H61 H19 H 0 1 N N N 21.870 -9.189 -15.665 2.415 -4.241 -0.380 H61 FUK 57 FUK H62 H20 H 0 1 N N N 23.057 -9.204 -19.738 6.282 -2.579 0.330 H62 FUK 58 FUK H63 H21 H 0 1 N N N 21.958 -7.018 -20.083 5.635 -0.550 -0.905 H63 FUK 59 FUK H64 H22 H 0 1 N N N 22.403 -1.908 -24.282 -2.189 -1.043 -2.500 H64 FUK 60 FUK H67 H23 H 0 1 N N N 21.141 -2.068 -22.928 -2.561 0.213 0.931 H67 FUK 61 FUK H74 H24 H 0 1 N N N 21.114 0.646 -20.110 -4.110 -3.109 2.646 H74 FUK 62 FUK H73 H25 H 0 1 N N N 19.807 1.837 -20.427 -2.753 -3.922 3.463 H73 FUK 63 FUK H75 H26 H 0 1 N N N 20.068 1.492 -22.837 -1.190 -3.090 1.752 H75 FUK 64 FUK H76 H27 H 0 1 N N N 21.295 3.280 -21.697 -3.671 -4.260 0.417 H76 FUK 65 FUK H77 H28 H 0 1 N N N 22.693 2.177 -21.465 -1.984 -4.413 -0.131 H77 FUK 66 FUK H78 H29 H 0 1 N N N 22.193 2.655 -23.122 -2.509 -5.214 1.369 H78 FUK 67 FUK H80 H30 H 0 1 N N N 23.945 -0.124 -26.210 -4.119 -2.513 -2.034 H80 FUK 68 FUK H79 H31 H 0 1 N N N 22.303 -0.798 -26.487 -4.588 -1.479 -0.664 H79 FUK 69 FUK H48 H32 H 0 1 N N N 24.929 -0.306 -20.032 -0.473 3.411 2.425 H48 FUK 70 FUK H49 H33 H 0 1 N N N 23.225 0.208 -19.787 -0.560 4.603 1.093 H49 FUK 71 FUK H57 H34 H 0 1 N N N 21.745 -4.152 -20.357 0.730 0.638 -1.339 H57 FUK 72 FUK H59 H35 H 0 1 N N N 19.203 -6.227 -19.407 5.153 0.696 -2.291 H59 FUK 73 FUK H65 H36 H 0 1 N N N 23.022 1.001 -23.774 -1.869 -2.908 -0.924 H65 FUK 74 FUK H66 H37 H 0 1 N N N 21.586 0.528 -24.743 -0.895 -1.507 -0.415 H66 FUK 75 FUK H68 H39 H 0 1 N N N 18.799 -1.945 -23.647 -0.520 -1.430 2.493 H68 FUK 76 FUK H69 H40 H 0 1 N N N 18.863 -0.153 -23.551 -0.222 -0.730 0.884 H69 FUK 77 FUK H70 H41 H 0 1 N N N 19.888 -1.026 -24.740 -0.529 0.337 2.275 H70 FUK 78 FUK H71 H42 H 0 1 N N N 19.244 -2.152 -21.327 -2.788 0.206 3.424 H71 FUK 79 FUK H72 H43 H 0 1 N N N 20.792 -1.595 -20.607 -4.131 -0.645 2.622 H72 FUK 80 FUK H81 H44 H 0 1 N N N 23.252 -2.983 -26.239 -4.480 -0.672 -3.497 H81 FUK 81 # 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 FUK N39 C38 SING N N 1 FUK N39 C2 SING N N 2 FUK C1 C2 SING N N 3 FUK C38 C28 SING N N 4 FUK C2 C3 SING N N 5 FUK C28 C29 SING N N 6 FUK C28 N4 SING N N 7 FUK C3 N4 SING N N 8 FUK C29 N30 SING N N 9 FUK N4 C5 SING N N 10 FUK C32 C31 SING N N 11 FUK N30 C31 SING N N 12 FUK N30 C36 SING N N 13 FUK C31 C33 SING N N 14 FUK C5 C6 SING N N 15 FUK C36 C37 SING N N 16 FUK C36 C35 SING N N 17 FUK O7 C6 DOUB N N 18 FUK C6 N8 SING N N 19 FUK C33 O34 SING N N 20 FUK O34 C35 SING N N 21 FUK N8 C9 SING N N 22 FUK N8 C18 SING N N 23 FUK C9 C10 SING N N 24 FUK O20 C19 SING N N 25 FUK C17 C18 DOUB Y N 26 FUK C17 C16 SING Y N 27 FUK C18 C13 SING Y N 28 FUK C27 C26 DOUB Y N 29 FUK C27 C21 SING Y N 30 FUK C26 C24 SING Y N 31 FUK C19 C16 SING N N 32 FUK C19 C21 SING N N 33 FUK C16 C15 DOUB Y N 34 FUK C10 C13 SING N N 35 FUK C10 C11 SING N N 36 FUK C10 C12 SING N N 37 FUK C21 C22 DOUB Y N 38 FUK C13 N14 DOUB Y N 39 FUK C24 F25 SING N N 40 FUK C24 C23 DOUB Y N 41 FUK C15 N14 SING Y N 42 FUK C22 C23 SING Y N 43 FUK C1 H41 SING N N 44 FUK C1 H42 SING N N 45 FUK C1 H40 SING N N 46 FUK C2 H43 SING N N 47 FUK C3 H44 SING N N 48 FUK C3 H45 SING N N 49 FUK C5 H46 SING N N 50 FUK C5 H47 SING N N 51 FUK C11 H51 SING N N 52 FUK C11 H52 SING N N 53 FUK C11 H50 SING N N 54 FUK C12 H55 SING N N 55 FUK C12 H53 SING N N 56 FUK C12 H54 SING N N 57 FUK C15 H56 SING N N 58 FUK C19 H58 SING N N 59 FUK C22 H60 SING N N 60 FUK C23 H61 SING N N 61 FUK C26 H62 SING N N 62 FUK C27 H63 SING N N 63 FUK C28 H64 SING N N 64 FUK C31 H67 SING N N 65 FUK C35 H74 SING N N 66 FUK C35 H73 SING N N 67 FUK C36 H75 SING N N 68 FUK C37 H76 SING N N 69 FUK C37 H77 SING N N 70 FUK C37 H78 SING N N 71 FUK C38 H80 SING N N 72 FUK C38 H79 SING N N 73 FUK C9 H48 SING N N 74 FUK C9 H49 SING N N 75 FUK C17 H57 SING N N 76 FUK O20 H59 SING N N 77 FUK C29 H65 SING N N 78 FUK C29 H66 SING N N 79 FUK C32 H68 SING N N 80 FUK C32 H69 SING N N 81 FUK C32 H70 SING N N 82 FUK C33 H71 SING N N 83 FUK C33 H72 SING N N 84 FUK N39 H81 SING N N 85 # 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 FUK InChI InChI 1.03 "InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1" FUK InChIKey InChI 1.03 MVQVBQBVVYPBCQ-DTRJGPSISA-N FUK SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@@H](O)c4ccc(F)cc4)[C@H](CN1)CN5[C@H](C)COC[C@H]5C" FUK SMILES CACTVS 3.385 "C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[CH](O)c4ccc(F)cc4)[CH](CN1)CN5[CH](C)COC[CH]5C" FUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN([C@H](CN1)CN2[C@@H](COC[C@H]2C)C)CC(=O)N3CC(c4c3cc(cn4)[C@H](c5ccc(cc5)F)O)(C)C" FUK SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(C(CN1)CN2C(COCC2C)C)CC(=O)N3CC(c4c3cc(cn4)C(c5ccc(cc5)F)O)(C)C" # 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 FUK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-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 FUK "Create component" 2018-07-30 RCSB FUK "Initial release" 2018-08-22 RCSB #