data_4FN # _chem_comp.id 4FN _chem_comp.name "N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclohexyl)-2,1-benzoxazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-16 _chem_comp.pdbx_modified_date 2016-03-11 _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 433.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4FN _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 4YQ1 _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 4FN N1 N1 N 0 1 N N N 43.957 6.223 8.716 2.191 -1.194 -0.366 N1 4FN 1 4FN C4 C1 C 0 1 Y N N 49.686 8.751 7.827 -4.910 0.307 -0.327 C4 4FN 2 4FN C5 C2 C 0 1 Y N N 50.102 9.579 8.874 -4.719 0.346 -1.697 C5 4FN 3 4FN C6 C3 C 0 1 Y N N 49.196 10.051 9.826 -3.554 -0.149 -2.254 C6 4FN 4 4FN C7 C4 C 0 1 Y N N 47.858 9.709 9.738 -2.573 -0.686 -1.444 C7 4FN 5 4FN C8 C5 C 0 1 Y N N 47.438 8.899 8.690 -2.759 -0.728 -0.062 C8 4FN 6 4FN C10 C6 C 0 1 N N N 46.001 8.586 8.529 -1.713 -1.301 0.811 C10 4FN 7 4FN C13 C7 C 0 1 N N N 41.740 6.921 9.608 1.510 -3.521 -0.691 C13 4FN 8 4FN C15 C8 C 0 1 N N N 41.447 6.886 12.103 3.903 -4.234 -0.599 C15 4FN 9 4FN C17 C9 C 0 1 N N N 43.722 6.496 11.134 2.935 -2.868 1.255 C17 4FN 10 4FN C20 C10 C 0 1 Y N N 45.246 5.060 6.570 2.763 1.236 -1.756 C20 4FN 11 4FN C21 C11 C 0 1 Y N N 46.095 4.446 5.593 3.036 2.422 -2.435 C21 4FN 12 4FN C22 C12 C 0 1 Y N N 46.257 3.089 5.516 3.297 3.591 -1.799 C22 4FN 13 4FN C24 C13 C 0 1 Y N N 44.128 1.791 8.128 3.102 2.818 1.678 C24 4FN 14 4FN C9 C14 C 0 1 Y N N 48.333 8.410 7.738 -3.938 -0.226 0.493 C9 4FN 15 4FN C25 C15 C 0 1 Y N N 44.675 2.865 7.426 3.024 2.413 0.369 C25 4FN 16 4FN C19 C16 C 0 1 Y N N 44.569 4.273 7.471 2.744 1.187 -0.373 C19 4FN 17 4FN C23 C17 C 0 1 Y N N 45.540 2.263 6.434 3.304 3.652 -0.389 C23 4FN 18 4FN C18 C18 C 0 1 N N N 43.775 4.871 8.560 2.448 -0.072 0.334 C18 4FN 19 4FN C14 C19 C 0 1 N N N 40.984 7.509 10.794 2.768 -3.787 -1.522 C14 4FN 20 4FN C16 C20 C 0 1 N N N 42.932 7.094 12.294 4.192 -3.134 0.424 C16 4FN 21 4FN C12 C21 C 0 1 N N N 43.270 7.019 9.759 1.799 -2.421 0.332 C12 4FN 22 4FN C C22 C 0 1 N N N 50.477 6.673 6.602 -7.081 1.388 -0.846 C 4FN 23 4FN C2 C23 C 0 1 N N N 52.049 8.441 7.268 -6.910 -0.258 1.026 C2 4FN 24 4FN C3 C24 C 0 1 N N N 50.397 8.893 5.466 -5.841 1.990 1.238 C3 4FN 25 4FN C11 C25 C 0 1 N N N 43.735 8.513 9.548 0.542 -2.155 1.163 C11 4FN 26 4FN C1 C26 C 0 1 N N N 50.627 8.189 6.808 -6.181 0.855 0.271 C1 4FN 27 4FN N2 N2 N 0 1 Y N N 45.485 0.912 6.573 3.507 4.569 0.527 N2 4FN 28 4FN N N3 N 0 1 N N N 45.187 8.768 9.663 -0.534 -1.688 0.285 N 4FN 29 4FN O O1 O 0 1 N N N 45.531 8.180 7.466 -1.916 -1.424 2.003 O 4FN 30 4FN O1 O2 O 0 1 N N N 43.029 4.160 9.241 2.435 -0.098 1.550 O1 4FN 31 4FN O2 O3 O 0 1 Y N N 44.635 0.644 7.599 3.399 4.122 1.648 O2 4FN 32 4FN H1 H1 H 0 1 N N N 44.584 6.693 8.095 2.262 -1.189 -1.334 H1 4FN 33 4FN H2 H2 H 0 1 N N N 51.143 9.859 8.948 -5.484 0.765 -2.335 H2 4FN 34 4FN H3 H3 H 0 1 N N N 49.540 10.683 10.631 -3.411 -0.116 -3.324 H3 4FN 35 4FN H4 H4 H 0 1 N N N 47.151 10.066 10.472 -1.664 -1.072 -1.880 H4 4FN 36 4FN H5 H5 H 0 1 N N N 41.442 7.464 8.699 0.701 -3.203 -1.349 H5 4FN 37 4FN H6 H6 H 0 1 N N N 41.465 5.861 9.508 1.219 -4.434 -0.171 H6 4FN 38 4FN H7 H7 H 0 1 N N N 40.906 7.355 12.938 3.612 -5.146 -0.079 H7 4FN 39 4FN H8 H8 H 0 1 N N N 41.232 5.807 12.086 4.799 -4.423 -1.191 H8 4FN 40 4FN H9 H9 H 0 1 N N N 43.595 5.403 11.151 2.643 -3.780 1.775 H9 4FN 41 4FN H10 H10 H 0 1 N N N 44.785 6.744 11.270 3.140 -2.084 1.984 H10 4FN 42 4FN H11 H11 H 0 1 N N N 45.139 6.134 6.598 2.558 0.338 -2.320 H11 4FN 43 4FN H12 H12 H 0 1 N N N 46.625 5.075 4.893 3.039 2.410 -3.515 H12 4FN 44 4FN H13 H13 H 0 1 N N N 46.913 2.653 4.777 3.503 4.481 -2.375 H13 4FN 45 4FN H14 H14 H 0 1 N N N 43.426 1.858 8.946 2.944 2.209 2.556 H14 4FN 46 4FN H15 H15 H 0 1 N N N 47.984 7.773 6.939 -4.088 -0.256 1.562 H15 4FN 47 4FN H16 H16 H 0 1 N N N 41.161 8.594 10.830 2.562 -4.571 -2.251 H16 4FN 48 4FN H17 H17 H 0 1 N N N 39.909 7.317 10.665 3.059 -2.875 -2.042 H17 4FN 49 4FN H18 H18 H 0 1 N N N 43.246 6.609 13.230 5.001 -3.452 1.082 H18 4FN 50 4FN H19 H19 H 0 1 N N N 43.139 8.173 12.352 4.484 -2.221 -0.096 H19 4FN 51 4FN H20 H20 H 0 1 N N N 50.640 6.155 7.558 -6.562 2.181 -1.384 H20 4FN 52 4FN H21 H21 H 0 1 N N N 49.465 6.452 6.233 -7.323 0.580 -1.535 H21 4FN 53 4FN H22 H22 H 0 1 N N N 51.219 6.328 5.867 -8.000 1.784 -0.413 H22 4FN 54 4FN H23 H23 H 0 1 N N N 52.218 7.937 8.231 -7.152 -1.067 0.336 H23 4FN 55 4FN H24 H24 H 0 1 N N N 52.752 8.046 6.519 -6.269 -0.638 1.821 H24 4FN 56 4FN H25 H25 H 0 1 N N N 52.209 9.523 7.387 -7.829 0.138 1.458 H25 4FN 57 4FN H26 H26 H 0 1 N N N 50.501 9.980 5.599 -6.760 2.386 1.671 H26 4FN 58 4FN H27 H27 H 0 1 N N N 51.139 8.540 4.735 -5.200 1.610 2.034 H27 4FN 59 4FN H28 H28 H 0 1 N N N 49.385 8.664 5.101 -5.322 2.783 0.700 H28 4FN 60 4FN H29 H29 H 0 1 N N N 43.225 9.133 10.300 0.232 -3.075 1.658 H29 4FN 61 4FN H30 H30 H 0 1 N N N 43.419 8.824 8.541 0.756 -1.393 1.912 H30 4FN 62 4FN H31 H31 H 0 1 N N N 45.584 9.065 10.532 -0.397 -1.656 -0.675 H31 4FN 63 # 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 4FN C3 C1 SING N N 1 4FN C22 C21 DOUB Y N 2 4FN C22 C23 SING Y N 3 4FN C21 C20 SING Y N 4 4FN C23 N2 DOUB Y N 5 4FN C23 C25 SING Y N 6 4FN C20 C19 DOUB Y N 7 4FN N2 O2 SING Y N 8 4FN C C1 SING N N 9 4FN C1 C2 SING N N 10 4FN C1 C4 SING N N 11 4FN C25 C19 SING Y N 12 4FN C25 C24 DOUB Y N 13 4FN O C10 DOUB N N 14 4FN C19 C18 SING N N 15 4FN O2 C24 SING Y N 16 4FN C9 C4 DOUB Y N 17 4FN C9 C8 SING Y N 18 4FN C4 C5 SING Y N 19 4FN C10 C8 SING N N 20 4FN C10 N SING N N 21 4FN C18 N1 SING N N 22 4FN C18 O1 DOUB N N 23 4FN C8 C7 DOUB Y N 24 4FN N1 C12 SING N N 25 4FN C5 C6 DOUB Y N 26 4FN C11 N SING N N 27 4FN C11 C12 SING N N 28 4FN C13 C12 SING N N 29 4FN C13 C14 SING N N 30 4FN C7 C6 SING Y N 31 4FN C12 C17 SING N N 32 4FN C14 C15 SING N N 33 4FN C17 C16 SING N N 34 4FN C15 C16 SING N N 35 4FN N1 H1 SING N N 36 4FN C5 H2 SING N N 37 4FN C6 H3 SING N N 38 4FN C7 H4 SING N N 39 4FN C13 H5 SING N N 40 4FN C13 H6 SING N N 41 4FN C15 H7 SING N N 42 4FN C15 H8 SING N N 43 4FN C17 H9 SING N N 44 4FN C17 H10 SING N N 45 4FN C20 H11 SING N N 46 4FN C21 H12 SING N N 47 4FN C22 H13 SING N N 48 4FN C24 H14 SING N N 49 4FN C9 H15 SING N N 50 4FN C14 H16 SING N N 51 4FN C14 H17 SING N N 52 4FN C16 H18 SING N N 53 4FN C16 H19 SING N N 54 4FN C H20 SING N N 55 4FN C H21 SING N N 56 4FN C H22 SING N N 57 4FN C2 H23 SING N N 58 4FN C2 H24 SING N N 59 4FN C2 H25 SING N N 60 4FN C3 H26 SING N N 61 4FN C3 H27 SING N N 62 4FN C3 H28 SING N N 63 4FN C11 H29 SING N N 64 4FN C11 H30 SING N N 65 4FN N H31 SING N N 66 # 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 4FN SMILES ACDLabs 12.01 "N(C1(CCCCC1)CNC(c2cccc(c2)C(C)(C)C)=O)C(c4cccc3c4con3)=O" 4FN InChI InChI 1.03 "InChI=1S/C26H31N3O3/c1-25(2,3)19-10-7-9-18(15-19)23(30)27-17-26(13-5-4-6-14-26)28-24(31)20-11-8-12-22-21(20)16-32-29-22/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,27,30)(H,28,31)" 4FN InChIKey InChI 1.03 HBQXFVMSOMIMBK-UHFFFAOYSA-N 4FN SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4nocc34" 4FN SMILES CACTVS 3.385 "CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4nocc34" 4FN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4c3con4" 4FN SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4c3con4" # 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 4FN "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclohexyl)-2,1-benzoxazole-4-carboxamide" 4FN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[1-[[(3-tert-butylphenyl)carbonylamino]methyl]cyclohexyl]-2,1-benzoxazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4FN "Create component" 2015-03-16 RCSB 4FN "Initial release" 2016-03-16 RCSB #