data_8XP
# 
_chem_comp.id                                    8XP 
_chem_comp.name                                  "5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H25 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-17 
_chem_comp.pdbx_modified_date                    2017-05-05 
_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                        444.497 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8XP 
_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        5PZN 
_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 
8XP C13 C1  C 0 1 Y N N 23.234 8.022  14.943 -2.230  -0.527 -0.060 C13 8XP 1  
8XP C18 C2  C 0 1 Y N N 23.042 6.931  15.796 -2.290  -1.916 -0.157 C18 8XP 2  
8XP C17 C3  C 0 1 Y N N 20.655 7.251  15.720 -4.683  -1.829 -0.141 C17 8XP 3  
8XP C16 C4  C 0 1 N N N 17.269 9.169  13.539 -8.324  0.486  0.037  C16 8XP 4  
8XP C19 C5  C 0 1 Y N N 21.762 6.552  16.181 -3.512  -2.558 -0.197 C19 8XP 5  
8XP C20 C6  C 0 1 N N N 17.559 9.656  12.121 -8.364  1.287  1.340  C20 8XP 6  
8XP C21 C7  C 0 1 N N N 16.146 8.134  13.515 -9.520  -0.467 -0.013 C21 8XP 7  
8XP C22 C8  C 0 1 N N N 16.875 10.348 14.427 -8.385  1.444  -1.153 C22 8XP 8  
8XP C23 C9  C 0 1 Y N N 30.060 11.036 15.081 5.126   0.822  -0.010 C23 8XP 9  
8XP C24 C10 C 0 1 N N N 28.220 9.416  17.334 3.373   -1.761 -0.189 C24 8XP 10 
8XP C12 C11 C 0 1 Y N N 20.819 8.320  14.840 -4.637  -0.436 -0.053 C12 8XP 11 
8XP C27 C12 C 0 1 N N N 29.743 8.523  19.022 4.087   -3.860 0.821  C27 8XP 12 
8XP C1  C13 C 0 1 Y N N 24.596 8.473  14.541 -0.916  0.160  -0.018 C1  8XP 13 
8XP C2  C14 C 0 1 Y N N 24.854 8.890  13.226 -0.857  1.552  0.086  C2  8XP 14 
8XP C3  C15 C 0 1 Y N N 26.055 9.479  12.864 0.357   2.200  0.126  C3  8XP 15 
8XP C4  C16 C 0 1 Y N N 27.001 9.658  13.854 1.541   1.472  0.063  C4  8XP 16 
8XP C5  C17 C 0 1 Y N N 26.808 9.233  15.161 1.485   0.073  -0.040 C5  8XP 17 
8XP C6  C18 C 0 1 Y N N 25.603 8.623  15.504 0.258   -0.581 -0.076 C6  8XP 18 
8XP O7  O1  O 0 1 Y N N 28.213 10.315 13.728 2.840   1.839  0.082  O7  8XP 19 
8XP C8  C19 C 0 1 Y N N 28.800 10.294 14.981 3.652   0.773  -0.003 C8  8XP 20 
8XP C9  C20 C 0 1 Y N N 28.004 9.649  15.885 2.888   -0.380 -0.084 C9  8XP 21 
8XP C10 C21 C 0 1 N N N 19.705 9.115  14.219 -5.891  0.345  0.007  C10 8XP 22 
8XP N11 N1  N 0 1 N N N 18.493 8.530  14.090 -7.081  -0.288 -0.023 N11 8XP 23 
8XP C14 C22 C 0 1 Y N N 22.109 8.706  14.473 -3.406  0.215  -0.007 C14 8XP 24 
8XP O15 O2  O 0 1 N N N 19.900 10.265 13.827 -5.850  1.557  0.084  O15 8XP 25 
8XP O25 O3  O 0 1 N N N 27.446 9.886  18.167 3.566   -2.256 -1.284 O25 8XP 26 
8XP N26 N2  N 0 1 N N N 29.289 8.688  17.647 3.603   -2.481 0.926  N26 8XP 27 
8XP C28 C23 C 0 1 Y N N 30.823 11.325 13.947 5.867   -0.359 -0.109 C28 8XP 28 
8XP C29 C24 C 0 1 Y N N 31.980 12.080 14.045 7.244   -0.306 -0.121 C29 8XP 29 
8XP C30 C25 C 0 1 Y N N 32.357 12.535 15.282 7.894   0.916  -0.034 C30 8XP 30 
8XP C31 C26 C 0 1 Y N N 31.664 12.243 16.425 7.165   2.090  0.065  C31 8XP 31 
8XP C32 C27 C 0 1 Y N N 30.503 11.502 16.321 5.787   2.050  0.077  C32 8XP 32 
8XP F33 F1  F 0 1 N N N 33.403 13.393 15.367 9.245   0.961  -0.045 F33 8XP 33 
8XP H40 H1  H 0 1 N N N 23.896 6.378  16.159 -1.377  -2.492 -0.202 H40 8XP 34 
8XP H39 H2  H 0 1 N N N 19.665 6.966  16.044 -5.636  -2.336 -0.173 H39 8XP 35 
8XP H41 H3  H 0 1 N N N 21.628 5.709  16.843 -3.553  -3.635 -0.273 H41 8XP 36 
8XP H44 H4  H 0 1 N N N 18.368 10.401 12.147 -7.511  1.965  1.376  H44 8XP 37 
8XP H43 H5  H 0 1 N N N 17.865 8.804  11.496 -9.288  1.862  1.384  H43 8XP 38 
8XP H42 H6  H 0 1 N N N 16.653 10.114 11.698 -8.320  0.603  2.188  H42 8XP 39 
8XP H47 H7  H 0 1 N N N 15.943 7.788  14.539 -9.476  -1.150 0.835  H47 8XP 40 
8XP H45 H8  H 0 1 N N N 15.237 8.589  13.095 -10.445 0.109  0.032  H45 8XP 41 
8XP H46 H9  H 0 1 N N N 16.449 7.279  12.893 -9.492  -1.038 -0.941 H46 8XP 42 
8XP H48 H10 H 0 1 N N N 16.668 9.988  15.445 -8.357  0.874  -2.082 H48 8XP 43 
8XP H50 H11 H 0 1 N N N 17.699 11.076 14.456 -9.310  2.020  -1.109 H50 8XP 44 
8XP H49 H12 H 0 1 N N N 15.974 10.829 14.019 -7.533  2.123  -1.118 H49 8XP 45 
8XP H54 H13 H 0 1 N N N 30.639 7.885  19.039 4.215   -4.278 1.819  H54 8XP 46 
8XP H52 H14 H 0 1 N N N 29.986 9.507  19.448 3.364   -4.457 0.266  H52 8XP 47 
8XP H53 H15 H 0 1 N N N 28.946 8.053  19.617 5.044   -3.871 0.298  H53 8XP 48 
8XP H34 H16 H 0 1 N N N 24.093 8.747  12.473 -1.771  2.125  0.135  H34 8XP 49 
8XP H35 H17 H 0 1 N N N 26.244 9.786  11.846 0.390   3.277  0.206  H35 8XP 50 
8XP H36 H18 H 0 1 N N N 25.445 8.266  16.511 0.219   -1.658 -0.151 H36 8XP 51 
8XP H37 H19 H 0 1 N N N 18.412 7.580  14.393 -7.114  -1.255 -0.083 H37 8XP 52 
8XP H38 H20 H 0 1 N N N 22.241 9.550  13.813 -3.365  1.293  0.061  H38 8XP 53 
8XP H51 H21 H 0 1 N N N 29.799 8.239  16.913 3.449   -2.086 1.799  H51 8XP 54 
8XP H55 H22 H 0 1 N N N 30.507 10.955 12.983 5.361   -1.311 -0.177 H55 8XP 55 
8XP H56 H23 H 0 1 N N N 32.570 12.305 13.169 7.818   -1.218 -0.197 H56 8XP 56 
8XP H57 H24 H 0 1 N N N 32.017 12.584 17.387 7.677   3.039  0.133  H57 8XP 57 
8XP H58 H25 H 0 1 N N N 29.931 11.280 17.210 5.220   2.967  0.150  H58 8XP 58 
# 
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 
8XP C20 C16 SING N N 1  
8XP C3  C2  DOUB Y N 2  
8XP C3  C4  SING Y N 3  
8XP C2  C1  SING Y N 4  
8XP C21 C16 SING N N 5  
8XP C16 N11 SING N N 6  
8XP C16 C22 SING N N 7  
8XP O7  C4  SING Y N 8  
8XP O7  C8  SING Y N 9  
8XP O15 C10 DOUB N N 10 
8XP C4  C5  DOUB Y N 11 
8XP C28 C29 DOUB Y N 12 
8XP C28 C23 SING Y N 13 
8XP C29 C30 SING Y N 14 
8XP N11 C10 SING N N 15 
8XP C10 C12 SING N N 16 
8XP C14 C12 DOUB Y N 17 
8XP C14 C13 SING Y N 18 
8XP C1  C13 SING N N 19 
8XP C1  C6  DOUB Y N 20 
8XP C12 C17 SING Y N 21 
8XP C13 C18 DOUB Y N 22 
8XP C8  C23 SING N N 23 
8XP C8  C9  DOUB Y N 24 
8XP C23 C32 DOUB Y N 25 
8XP C5  C6  SING Y N 26 
8XP C5  C9  SING Y N 27 
8XP C30 F33 SING N N 28 
8XP C30 C31 DOUB Y N 29 
8XP C17 C19 DOUB Y N 30 
8XP C18 C19 SING Y N 31 
8XP C9  C24 SING N N 32 
8XP C32 C31 SING Y N 33 
8XP C24 N26 SING N N 34 
8XP C24 O25 DOUB N N 35 
8XP N26 C27 SING N N 36 
8XP C18 H40 SING N N 37 
8XP C17 H39 SING N N 38 
8XP C19 H41 SING N N 39 
8XP C20 H44 SING N N 40 
8XP C20 H43 SING N N 41 
8XP C20 H42 SING N N 42 
8XP C21 H47 SING N N 43 
8XP C21 H45 SING N N 44 
8XP C21 H46 SING N N 45 
8XP C22 H48 SING N N 46 
8XP C22 H50 SING N N 47 
8XP C22 H49 SING N N 48 
8XP C27 H54 SING N N 49 
8XP C27 H52 SING N N 50 
8XP C27 H53 SING N N 51 
8XP C2  H34 SING N N 52 
8XP C3  H35 SING N N 53 
8XP C6  H36 SING N N 54 
8XP N11 H37 SING N N 55 
8XP C14 H38 SING N N 56 
8XP N26 H51 SING N N 57 
8XP C28 H55 SING N N 58 
8XP C29 H56 SING N N 59 
8XP C31 H57 SING N N 60 
8XP C32 H58 SING N N 61 
# 
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 
8XP SMILES           ACDLabs              12.01 "c1(cccc(C(NC(C)(C)C)=O)c1)c2cc4c(cc2)oc(c3ccc(cc3)F)c4C(NC)=O"                                                                                               
8XP InChI            InChI                1.03  "InChI=1S/C27H25FN2O3/c1-27(2,3)30-25(31)19-7-5-6-17(14-19)18-10-13-22-21(15-18)23(26(32)29-4)24(33-22)16-8-11-20(28)12-9-16/h5-15H,1-4H3,(H,29,32)(H,30,31)" 
8XP InChIKey         InChI                1.03  BTCDHBMCIQJLRL-UHFFFAOYSA-N                                                                                                                                   
8XP SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C)c4ccc(F)cc4"                                                                                                 
8XP SMILES           CACTVS               3.385 "CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C)c4ccc(F)cc4"                                                                                                 
8XP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)c1cccc(c1)c2ccc3c(c2)c(c(o3)c4ccc(cc4)F)C(=O)NC"                                                                                               
8XP SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)c1cccc(c1)c2ccc3c(c2)c(c(o3)c4ccc(cc4)F)C(=O)NC"                                                                                               
# 
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 
8XP "SYSTEMATIC NAME" ACDLabs              12.01 "5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide"       
8XP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[3-(~{tert}-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-~{N}-methyl-1-benzofuran-3-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 
8XP "Create component" 2017-03-17 RCSB 
8XP "Initial release"  2017-05-10 RCSB 
# 
