data_F1W # _chem_comp.id F1W _chem_comp.name "4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H34 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-17 _chem_comp.pdbx_modified_date 2019-11-22 _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 454.628 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1W _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 6GK0 _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 F1W O1 O1 O 0 1 N N N -11.743 28.817 -3.963 4.608 0.088 -0.244 O1 F1W 1 F1W C18 C1 C 0 1 N N N -12.193 28.749 -2.826 5.171 -0.984 -0.174 C18 F1W 2 F1W C19 C2 C 0 1 N N N -13.346 27.794 -2.521 6.676 -1.043 -0.126 C19 F1W 3 F1W C20 C3 C 0 1 N N N -13.720 26.844 -3.673 7.244 0.377 -0.181 C20 F1W 4 F1W C21 C4 C 0 1 N N N -13.946 27.471 -5.060 8.772 0.317 -0.133 C21 F1W 5 F1W C22 C5 C 0 1 N N N -14.573 28.877 -5.085 9.340 1.737 -0.188 C22 F1W 6 F1W N3 N1 N 0 1 N N N -14.043 29.602 -6.244 10.807 1.679 -0.142 N3 F1W 7 F1W C24 C6 C 0 1 N N N -13.154 30.750 -6.045 11.394 2.994 -0.429 C24 F1W 8 F1W C23 C7 C 0 1 N N N -14.424 29.172 -7.588 11.273 1.166 1.153 C23 F1W 9 F1W N2 N2 N 0 1 N N N -11.723 29.477 -1.788 4.450 -2.122 -0.132 N2 F1W 10 F1W C13 C8 C 0 1 Y N N -10.634 30.313 -1.848 3.054 -2.064 -0.030 C13 F1W 11 F1W C14 C9 C 0 1 Y N N -10.136 30.798 -0.632 2.270 -3.007 -0.683 C14 F1W 12 F1W C15 C10 C 0 1 Y N N -9.013 31.622 -0.587 0.895 -2.949 -0.582 C15 F1W 13 F1W C17 C11 C 0 1 Y N N -9.958 30.669 -3.034 2.454 -1.067 0.728 C17 F1W 14 F1W C16 C12 C 0 1 Y N N -8.838 31.490 -2.987 1.079 -1.010 0.829 C16 F1W 15 F1W C12 C13 C 0 1 Y N N -8.341 31.971 -1.764 0.295 -1.949 0.171 C12 F1W 16 F1W N1 N3 N 0 1 N N N -7.173 32.681 -1.804 -1.101 -1.891 0.273 N1 F1W 17 F1W C11 C14 C 0 1 N N N -6.310 32.972 -0.778 -1.740 -0.715 0.115 C11 F1W 18 F1W S S1 S 0 1 N N N -6.381 32.287 0.676 -0.840 0.725 -0.101 S F1W 19 F1W N N4 N 0 1 N N N -5.408 33.994 -0.944 -3.087 -0.673 0.126 N F1W 20 F1W C10 C15 C 0 1 N N N -5.346 34.862 -2.007 -3.726 0.503 -0.033 C10 F1W 21 F1W O O2 O 0 1 N N N -5.962 34.734 -3.087 -3.087 1.526 -0.186 O F1W 22 F1W C C16 C 0 1 Y N N -4.468 36.078 -1.913 -5.203 0.549 -0.020 C F1W 23 F1W C5 C17 C 0 1 Y N N -4.504 37.047 -2.906 -5.939 -0.623 0.161 C5 F1W 24 F1W C4 C18 C 0 1 Y N N -3.661 38.176 -2.869 -7.318 -0.573 0.172 C4 F1W 25 F1W C3 C19 C 0 1 Y N N -2.742 38.349 -1.802 -7.971 0.635 0.004 C3 F1W 26 F1W C6 C20 C 0 1 N N N -1.763 39.548 -1.719 -9.477 0.682 0.017 C6 F1W 27 F1W C9 C21 C 0 1 N N N -1.282 39.802 -3.171 -10.024 -0.197 -1.110 C9 F1W 28 F1W C8 C22 C 0 1 N N N -2.391 40.802 -1.051 -9.991 0.167 1.362 C8 F1W 29 F1W C7 C23 C 0 1 N N N -0.449 39.188 -0.995 -9.944 2.125 -0.189 C7 F1W 30 F1W C2 C24 C 0 1 Y N N -2.720 37.332 -0.845 -7.247 1.801 -0.177 C2 F1W 31 F1W C1 C25 C 0 1 Y N N -3.564 36.231 -0.890 -5.868 1.766 -0.184 C1 F1W 32 F1W H1 H1 H 0 1 N N N -14.232 28.396 -2.273 6.991 -1.525 0.799 H1 F1W 33 F1W H2 H2 H 0 1 N N N -13.063 27.183 -1.652 7.044 -1.615 -0.978 H2 F1W 34 F1W H3 H3 H 0 1 N N N -14.649 26.329 -3.388 6.928 0.859 -1.106 H3 F1W 35 F1W H4 H4 H 0 1 N N N -12.908 26.108 -3.771 6.875 0.949 0.670 H4 F1W 36 F1W H5 H5 H 0 1 N N N -14.608 26.800 -5.626 9.087 -0.165 0.792 H5 F1W 37 F1W H6 H6 H 0 1 N N N -12.969 27.532 -5.562 9.140 -0.255 -0.985 H6 F1W 38 F1W H7 H7 H 0 1 N N N -14.315 29.415 -4.161 9.024 2.219 -1.113 H7 F1W 39 F1W H8 H8 H 0 1 N N N -15.667 28.794 -5.168 8.971 2.309 0.664 H8 F1W 40 F1W H10 H10 H 0 1 N N N -12.993 30.907 -4.968 11.049 3.716 0.311 H10 F1W 41 F1W H11 H11 H 0 1 N N N -12.189 30.556 -6.536 12.481 2.924 -0.389 H11 F1W 42 F1W H12 H12 H 0 1 N N N -13.613 31.649 -6.482 11.089 3.320 -1.424 H12 F1W 43 F1W H13 H13 H 0 1 N N N -15.091 28.300 -7.519 10.984 1.859 1.944 H13 F1W 44 F1W H14 H14 H 0 1 N N N -14.946 29.993 -8.101 10.823 0.191 1.341 H14 F1W 45 F1W H15 H15 H 0 1 N N N -13.522 28.900 -8.155 12.358 1.068 1.136 H15 F1W 46 F1W H16 H16 H 0 1 N N N -12.202 29.402 -0.914 4.898 -2.981 -0.172 H16 F1W 47 F1W H17 H17 H 0 1 N N N -10.632 30.528 0.289 2.737 -3.784 -1.269 H17 F1W 48 F1W H18 H18 H 0 1 N N N -8.659 31.994 0.363 0.285 -3.682 -1.090 H18 F1W 49 F1W H19 H19 H 0 1 N N N -10.314 30.301 -3.985 3.064 -0.337 1.239 H19 F1W 50 F1W H20 H20 H 0 1 N N N -8.341 31.763 -3.906 0.612 -0.235 1.419 H20 F1W 51 F1W H21 H21 H 0 1 N N N -6.913 33.036 -2.702 -1.608 -2.697 0.458 H21 F1W 52 F1W H22 H22 H 0 1 N N N -4.730 34.119 -0.220 -3.596 -1.489 0.248 H22 F1W 53 F1W H23 H23 H 0 1 N N N -5.195 36.933 -3.728 -5.431 -1.567 0.293 H23 F1W 54 F1W H24 H24 H 0 1 N N N -3.715 38.913 -3.657 -7.889 -1.479 0.313 H24 F1W 55 F1W H25 H25 H 0 1 N N N -0.579 40.648 -3.182 -9.692 -1.224 -0.963 H25 F1W 56 F1W H26 H26 H 0 1 N N N -0.779 38.902 -3.553 -11.114 -0.163 -1.100 H26 F1W 57 F1W H27 H27 H 0 1 N N N -2.147 40.037 -3.808 -9.658 0.171 -2.068 H27 F1W 58 F1W H28 H28 H 0 1 N N N -2.709 40.553 -0.028 -9.601 0.793 2.164 H28 F1W 59 F1W H29 H29 H 0 1 N N N -1.646 41.611 -1.016 -11.081 0.201 1.372 H29 F1W 60 F1W H30 H30 H 0 1 N N N -3.263 41.131 -1.636 -9.659 -0.861 1.509 H30 F1W 61 F1W H31 H31 H 0 1 N N N -0.658 38.981 0.065 -9.577 2.492 -1.148 H31 F1W 62 F1W H32 H32 H 0 1 N N N -0.006 38.296 -1.462 -11.033 2.159 -0.180 H32 F1W 63 F1W H33 H33 H 0 1 N N N 0.255 40.030 -1.072 -9.554 2.751 0.613 H33 F1W 64 F1W H34 H34 H 0 1 N N N -2.013 37.406 -0.032 -7.762 2.740 -0.309 H34 F1W 65 F1W H35 H35 H 0 1 N N N -3.509 35.485 -0.111 -5.304 2.677 -0.321 H35 F1W 66 # # 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 F1W C23 N3 SING N N 1 F1W N3 C24 SING N N 2 F1W N3 C22 SING N N 3 F1W C22 C21 SING N N 4 F1W C21 C20 SING N N 5 F1W O1 C18 DOUB N N 6 F1W C20 C19 SING N N 7 F1W C9 C6 SING N N 8 F1W O C10 DOUB N N 9 F1W C17 C16 DOUB Y N 10 F1W C17 C13 SING Y N 11 F1W C16 C12 SING Y N 12 F1W C5 C4 DOUB Y N 13 F1W C5 C SING Y N 14 F1W C4 C3 SING Y N 15 F1W C18 C19 SING N N 16 F1W C18 N2 SING N N 17 F1W C10 C SING N N 18 F1W C10 N SING N N 19 F1W C C1 DOUB Y N 20 F1W C13 N2 SING N N 21 F1W C13 C14 DOUB Y N 22 F1W N1 C12 SING N N 23 F1W N1 C11 SING N N 24 F1W C3 C6 SING N N 25 F1W C3 C2 DOUB Y N 26 F1W C12 C15 DOUB Y N 27 F1W C6 C8 SING N N 28 F1W C6 C7 SING N N 29 F1W N C11 SING N N 30 F1W C1 C2 SING Y N 31 F1W C11 S DOUB N N 32 F1W C14 C15 SING Y N 33 F1W C19 H1 SING N N 34 F1W C19 H2 SING N N 35 F1W C20 H3 SING N N 36 F1W C20 H4 SING N N 37 F1W C21 H5 SING N N 38 F1W C21 H6 SING N N 39 F1W C22 H7 SING N N 40 F1W C22 H8 SING N N 41 F1W C24 H10 SING N N 42 F1W C24 H11 SING N N 43 F1W C24 H12 SING N N 44 F1W C23 H13 SING N N 45 F1W C23 H14 SING N N 46 F1W C23 H15 SING N N 47 F1W N2 H16 SING N N 48 F1W C14 H17 SING N N 49 F1W C15 H18 SING N N 50 F1W C17 H19 SING N N 51 F1W C16 H20 SING N N 52 F1W N1 H21 SING N N 53 F1W N H22 SING N N 54 F1W C5 H23 SING N N 55 F1W C4 H24 SING N N 56 F1W C9 H25 SING N N 57 F1W C9 H26 SING N N 58 F1W C9 H27 SING N N 59 F1W C8 H28 SING N N 60 F1W C8 H29 SING N N 61 F1W C8 H30 SING N N 62 F1W C7 H31 SING N N 63 F1W C7 H32 SING N N 64 F1W C7 H33 SING N N 65 F1W C2 H34 SING N N 66 F1W C1 H35 SING N N 67 # # 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 F1W InChI InChI 1.03 "InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32)" F1W InChIKey InChI 1.03 BVJSXSQRIUSRCO-UHFFFAOYSA-N F1W SMILES_CANONICAL CACTVS 3.385 "CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1" F1W SMILES CACTVS 3.385 "CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1" F1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)CCCCN(C)C" F1W SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)CCCCN(C)C" # _pdbx_chem_comp_identifier.comp_id F1W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F1W "Create component" 2018-05-17 EBI F1W "Initial release" 2019-11-27 RCSB ##