data_IWX # _chem_comp.id IWX _chem_comp.name "N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)oxane-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-25 _chem_comp.pdbx_modified_date 2016-08-24 _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 314.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IWX _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 5IWG _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 IWX O1 O1 O 0 1 N N N 67.078 31.675 -0.846 1.319 -0.599 0.982 O1 IWX 1 IWX C2 C1 C 0 1 N N N 68.014 31.077 -0.339 2.141 0.132 0.471 C2 IWX 2 IWX N3 N1 N 0 1 N N N 67.745 30.011 0.483 1.770 1.339 0.001 N3 IWX 3 IWX C4 C2 C 0 1 Y N N 66.480 29.466 0.818 0.417 1.704 -0.002 C4 IWX 4 IWX C5 C3 C 0 1 Y N N 66.084 29.310 2.143 -0.564 0.728 -0.030 C5 IWX 5 IWX C6 C4 C 0 1 Y N N 64.850 28.700 2.465 -1.909 1.094 -0.033 C6 IWX 6 IWX C7 C5 C 0 1 Y N N 64.034 28.231 1.429 -2.263 2.442 -0.009 C7 IWX 7 IWX C8 C6 C 0 1 Y N N 64.412 28.360 0.117 -1.284 3.414 0.018 C8 IWX 8 IWX C9 C7 C 0 1 Y N N 65.636 28.955 -0.188 0.056 3.052 0.027 C9 IWX 9 IWX N10 N2 N 0 1 N N N 65.951 29.058 -1.524 1.046 4.039 0.054 N10 IWX 10 IWX C11 C8 C 0 1 Y N N 64.383 28.561 3.869 -2.963 0.051 -0.063 C11 IWX 11 IWX C12 C9 C 0 1 Y N N 63.019 28.748 4.205 -4.308 0.415 -0.066 C12 IWX 12 IWX C13 C10 C 0 1 Y N N 62.585 28.627 5.514 -5.285 -0.559 -0.094 C13 IWX 13 IWX C14 C11 C 0 1 Y N N 63.499 28.330 6.511 -4.930 -1.898 -0.117 C14 IWX 14 IWX F15 F1 F 0 1 N N N 63.064 28.216 7.773 -5.889 -2.849 -0.143 F15 IWX 15 IWX C16 C12 C 0 1 Y N N 64.847 28.154 6.208 -3.594 -2.265 -0.114 C16 IWX 16 IWX C17 C13 C 0 1 Y N N 65.295 28.265 4.899 -2.610 -1.298 -0.093 C17 IWX 17 IWX C18 C14 C 0 1 N N N 69.432 31.517 -0.715 3.579 -0.308 0.366 C18 IWX 18 IWX C19 C15 C 0 1 N N N 69.616 33.048 -0.667 3.733 -1.705 0.976 C19 IWX 19 IWX C20 C16 C 0 1 N N N 71.043 33.362 -1.130 5.178 -2.176 0.794 C20 IWX 20 IWX O21 O2 O 0 1 N N N 71.978 32.724 -0.261 5.509 -2.169 -0.596 O21 IWX 21 IWX C22 C17 C 0 1 N N N 71.948 31.297 -0.306 5.429 -0.880 -1.208 C22 IWX 22 IWX C23 C18 C 0 1 N N N 70.549 30.794 0.080 3.994 -0.357 -1.107 C23 IWX 23 IWX H1 H1 H 0 1 N N N 68.539 29.564 0.896 2.439 1.956 -0.335 H1 IWX 24 IWX H2 H2 H 0 1 N N N 66.728 29.660 2.936 -0.288 -0.316 -0.048 H2 IWX 25 IWX H3 H3 H 0 1 N N N 63.092 27.760 1.667 -3.305 2.726 -0.013 H3 IWX 26 IWX H4 H4 H 0 1 N N N 63.768 28.004 -0.673 -1.560 4.458 0.036 H4 IWX 27 IWX H5 H5 H 0 1 N N N 66.844 29.497 -1.624 0.796 4.977 0.067 H5 IWX 28 IWX H6 H6 H 0 1 N N N 65.981 28.145 -1.931 1.982 3.787 0.061 H6 IWX 29 IWX H7 H7 H 0 1 N N N 62.308 28.988 3.429 -4.585 1.459 -0.047 H7 IWX 30 IWX H8 H8 H 0 1 N N N 61.541 28.763 5.756 -6.327 -0.277 -0.096 H8 IWX 31 IWX H9 H9 H 0 1 N N N 65.549 27.929 6.997 -3.322 -3.310 -0.133 H9 IWX 32 IWX H10 H10 H 0 1 N N N 66.341 28.124 4.671 -1.569 -1.584 -0.094 H10 IWX 33 IWX H11 H11 H 0 1 N N N 69.573 31.227 -1.767 4.215 0.396 0.902 H11 IWX 34 IWX H12 H12 H 0 1 N N N 69.467 33.411 0.361 3.492 -1.668 2.038 H12 IWX 35 IWX H13 H13 H 0 1 N N N 68.890 33.533 -1.336 3.057 -2.398 0.474 H13 IWX 36 IWX H14 H14 H 0 1 N N N 71.185 32.992 -2.156 5.849 -1.505 1.331 H14 IWX 37 IWX H15 H15 H 0 1 N N N 71.205 34.450 -1.107 5.283 -3.187 1.188 H15 IWX 38 IWX H16 H16 H 0 1 N N N 72.190 30.959 -1.324 6.103 -0.192 -0.697 H16 IWX 39 IWX H17 H17 H 0 1 N N N 72.689 30.894 0.400 5.715 -0.957 -2.257 H17 IWX 40 IWX H18 H18 H 0 1 N N N 70.392 30.971 1.154 3.325 -1.023 -1.652 H18 IWX 41 IWX H19 H19 H 0 1 N N N 70.490 29.715 -0.126 3.940 0.644 -1.535 H19 IWX 42 # 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 IWX N10 C9 SING N N 1 IWX C20 C19 SING N N 2 IWX C20 O21 SING N N 3 IWX O1 C2 DOUB N N 4 IWX C18 C19 SING N N 5 IWX C18 C2 SING N N 6 IWX C18 C23 SING N N 7 IWX C2 N3 SING N N 8 IWX C22 O21 SING N N 9 IWX C22 C23 SING N N 10 IWX C9 C8 DOUB Y N 11 IWX C9 C4 SING Y N 12 IWX C8 C7 SING Y N 13 IWX N3 C4 SING N N 14 IWX C4 C5 DOUB Y N 15 IWX C7 C6 DOUB Y N 16 IWX C5 C6 SING Y N 17 IWX C6 C11 SING N N 18 IWX C11 C12 DOUB Y N 19 IWX C11 C17 SING Y N 20 IWX C12 C13 SING Y N 21 IWX C17 C16 DOUB Y N 22 IWX C13 C14 DOUB Y N 23 IWX C16 C14 SING Y N 24 IWX C14 F15 SING N N 25 IWX N3 H1 SING N N 26 IWX C5 H2 SING N N 27 IWX C7 H3 SING N N 28 IWX C8 H4 SING N N 29 IWX N10 H5 SING N N 30 IWX N10 H6 SING N N 31 IWX C12 H7 SING N N 32 IWX C13 H8 SING N N 33 IWX C16 H9 SING N N 34 IWX C17 H10 SING N N 35 IWX C18 H11 SING N N 36 IWX C19 H12 SING N N 37 IWX C19 H13 SING N N 38 IWX C20 H14 SING N N 39 IWX C20 H15 SING N N 40 IWX C22 H16 SING N N 41 IWX C22 H17 SING N N 42 IWX C23 H18 SING N N 43 IWX C23 H19 SING N N 44 # 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 IWX SMILES ACDLabs 12.01 "O=C(Nc2cc(c1ccc(F)cc1)ccc2N)C3CCOCC3" IWX InChI InChI 1.03 "InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)" IWX InChIKey InChI 1.03 ZFCDNONWGMYBHA-UHFFFAOYSA-N IWX SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1NC(=O)C2CCOCC2)c3ccc(F)cc3" IWX SMILES CACTVS 3.385 "Nc1ccc(cc1NC(=O)C2CCOCC2)c3ccc(F)cc3" IWX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1c2ccc(c(c2)NC(=O)C3CCOCC3)N)F" IWX SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1c2ccc(c(c2)NC(=O)C3CCOCC3)N)F" # 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 IWX "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)oxane-4-carboxamide" IWX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2-azanyl-5-(4-fluorophenyl)phenyl]oxane-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 IWX "Create component" 2016-03-25 RCSB IWX "Initial release" 2016-08-31 RCSB #