data_GFI
# 
_chem_comp.id                                    GFI 
_chem_comp.name                                  "N,N-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}propyl)-1,2-oxazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 F3 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-21 
_chem_comp.pdbx_modified_date                    2023-01-20 
_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                        424.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GFI 
_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        7TAF 
_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 
GFI C13  C1  C 0 1 N N N 280.409 314.646 372.312 -0.972 3.399  -0.058 C13  GFI 1  
GFI C15  C2  C 0 1 Y N N 280.452 317.428 369.749 -3.609 0.687  -0.026 C15  GFI 2  
GFI C17  C3  C 0 1 Y N N 282.000 315.680 369.064 -1.449 -0.357 -0.121 C17  GFI 3  
GFI C21  C4  C 0 1 Y N N 279.207 320.575 368.487 -7.060 -0.198 0.094  C21  GFI 4  
GFI C22  C5  C 0 1 N N N 278.945 321.795 367.594 -8.263 -1.105 0.123  C22  GFI 5  
GFI C03  C6  C 0 1 Y N N 285.857 307.810 370.817 7.104  -0.483 0.128  C03  GFI 6  
GFI C04  C7  C 0 1 N N N 287.020 306.964 371.242 8.381  -0.236 0.841  C04  GFI 7  
GFI C05  C8  C 0 1 Y N N 285.842 308.870 369.818 5.838  -0.764 0.715  C05  GFI 8  
GFI C06  C9  C 0 1 Y N N 284.537 309.343 369.792 5.012  -0.907 -0.347 C06  GFI 9  
GFI C07  C10 C 0 1 N N N 283.828 310.425 369.012 3.538  -1.216 -0.304 C07  GFI 10 
GFI C08  C11 C 0 1 N N N 282.686 311.294 369.651 2.744  0.091  -0.251 C08  GFI 11 
GFI C09  C12 C 0 1 N N N 282.767 312.847 369.335 1.247  -0.223 -0.208 C09  GFI 12 
GFI C11  C13 C 0 1 Y N N 281.726 314.886 370.180 -0.848 0.895  -0.115 C11  GFI 13 
GFI C12  C14 C 0 1 Y N N 280.778 315.406 371.091 -1.628 2.043  -0.065 C12  GFI 14 
GFI C14  C15 C 0 1 Y N N 280.159 316.648 370.874 -3.003 1.942  -0.020 C14  GFI 15 
GFI C16  C16 C 0 1 Y N N 281.381 316.912 368.856 -2.823 -0.463 -0.077 C16  GFI 16 
GFI C18  C17 C 0 1 Y N N 279.805 318.731 369.495 -5.087 0.576  0.027  C18  GFI 17 
GFI C29  C18 C 0 1 N N N 287.915 304.632 371.719 9.467  0.061  -1.320 C29  GFI 18 
GFI C30  C19 C 0 1 N N N 285.537 304.877 370.965 10.798 0.072  0.840  C30  GFI 19 
GFI F24  F1  F 0 1 N N N 279.041 321.551 366.278 -7.972 -2.287 -0.567 F24  GFI 20 
GFI F25  F2  F 0 1 N N N 277.717 322.301 367.769 -8.588 -1.408 1.449  F25  GFI 21 
GFI F26  F3  F 0 1 N N N 279.783 322.811 367.824 -9.346 -0.464 -0.488 F26  GFI 22 
GFI N02  N1  N 0 1 Y N N 284.610 307.715 371.320 6.912  -0.482 -1.167 N02  GFI 23 
GFI N19  N2  N 0 1 Y N N 278.947 319.388 370.321 -5.939 1.566  0.083  N19  GFI 24 
GFI N20  N3  N 0 1 Y N N 279.975 319.503 368.289 -5.806 -0.570 0.038  N20  GFI 25 
GFI N28  N4  N 0 1 N N N 286.818 305.524 371.307 9.516  -0.040 0.141  N28  GFI 26 
GFI O01  O1  O 0 1 Y N N 283.834 308.616 370.724 5.759  -0.720 -1.444 O01  GFI 27 
GFI O10  O2  O 0 1 N N N 282.302 313.655 370.440 0.506  0.998  -0.158 O10  GFI 28 
GFI O23  O3  O 0 1 Y N N 278.581 320.519 369.714 -7.074 1.139  0.116  O23  GFI 29 
GFI O27  O4  O 0 1 N N N 288.078 307.489 371.525 8.404  -0.209 2.055  O27  GFI 30 
GFI H131 H1  H 0 0 N N N 281.079 314.929 373.137 -0.848 3.749  -1.083 H131 GFI 31 
GFI H132 H2  H 0 0 N N N 279.370 314.878 372.588 -1.597 4.103  0.493  H132 GFI 32 
GFI H133 H3  H 0 0 N N N 280.505 313.568 372.116 0.004  3.329  0.422  H133 GFI 33 
GFI H171 H4  H 0 0 N N N 282.716 315.327 368.337 -0.840 -1.247 -0.161 H171 GFI 34 
GFI H051 H5  H 0 0 N N N 286.673 309.216 369.222 5.594  -0.844 1.764  H051 GFI 35 
GFI H072 H6  H 0 0 N N N 283.386 309.933 368.133 3.258  -1.775 -1.197 H072 GFI 36 
GFI H071 H7  H 0 0 N N N 284.606 311.130 368.685 3.317  -1.812 0.581  H071 GFI 37 
GFI H082 H8  H 0 0 N N N 281.722 310.919 369.276 3.024  0.650  0.642  H082 GFI 38 
GFI H081 H9  H 0 0 N N N 282.730 311.165 370.743 2.965  0.687  -1.137 H081 GFI 39 
GFI H092 H10 H 0 0 N N N 283.813 313.110 369.119 0.967  -0.782 -1.101 H092 GFI 40 
GFI H091 H11 H 0 0 N N N 282.146 313.062 368.453 1.026  -0.819 0.678  H091 GFI 41 
GFI H141 H12 H 0 0 N N N 279.439 317.010 371.593 -3.609 2.835  0.019  H141 GFI 42 
GFI H161 H13 H 0 0 N N N 281.632 317.482 367.974 -3.290 -1.437 -0.081 H161 GFI 43 
GFI H292 H14 H 0 0 N N N 288.810 305.231 371.946 8.428  0.071  -1.649 H292 GFI 44 
GFI H291 H15 H 0 0 N N N 287.613 304.070 372.615 9.958  0.982  -1.637 H291 GFI 45 
GFI H293 H16 H 0 0 N N N 288.141 303.929 370.904 9.980  -0.794 -1.761 H293 GFI 46 
GFI H303 H17 H 0 0 N N N 285.630 303.788 371.091 11.246 -0.917 0.939  H303 GFI 47 
GFI H302 H18 H 0 0 N N N 284.746 305.256 371.629 11.467 0.718  0.272  H302 GFI 48 
GFI H301 H19 H 0 0 N N N 285.279 305.104 369.920 10.636 0.498  1.831  H301 GFI 49 
# 
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 
GFI F24 C22  SING N N 1  
GFI C22 F25  SING N N 2  
GFI C22 F26  SING N N 3  
GFI C22 C21  SING N N 4  
GFI N20 C21  DOUB Y N 5  
GFI N20 C18  SING Y N 6  
GFI C21 O23  SING Y N 7  
GFI C16 C17  DOUB Y N 8  
GFI C16 C15  SING Y N 9  
GFI C07 C08  SING N N 10 
GFI C07 C06  SING N N 11 
GFI C17 C11  SING Y N 12 
GFI C09 C08  SING N N 13 
GFI C09 O10  SING N N 14 
GFI C18 C15  SING N N 15 
GFI C18 N19  DOUB Y N 16 
GFI O23 N19  SING Y N 17 
GFI C15 C14  DOUB Y N 18 
GFI C06 C05  DOUB Y N 19 
GFI C06 O01  SING Y N 20 
GFI C05 C03  SING Y N 21 
GFI C11 O10  SING N N 22 
GFI C11 C12  DOUB Y N 23 
GFI O01 N02  SING Y N 24 
GFI C03 C04  SING N N 25 
GFI C03 N02  DOUB Y N 26 
GFI C14 C12  SING Y N 27 
GFI C30 N28  SING N N 28 
GFI C12 C13  SING N N 29 
GFI C04 N28  SING N N 30 
GFI C04 O27  DOUB N N 31 
GFI N28 C29  SING N N 32 
GFI C13 H131 SING N N 33 
GFI C13 H132 SING N N 34 
GFI C13 H133 SING N N 35 
GFI C17 H171 SING N N 36 
GFI C05 H051 SING N N 37 
GFI C07 H072 SING N N 38 
GFI C07 H071 SING N N 39 
GFI C08 H082 SING N N 40 
GFI C08 H081 SING N N 41 
GFI C09 H092 SING N N 42 
GFI C09 H091 SING N N 43 
GFI C14 H141 SING N N 44 
GFI C16 H161 SING N N 45 
GFI C29 H292 SING N N 46 
GFI C29 H291 SING N N 47 
GFI C29 H293 SING N N 48 
GFI C30 H303 SING N N 49 
GFI C30 H302 SING N N 50 
GFI C30 H301 SING N N 51 
# 
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 
GFI SMILES           ACDLabs              12.01 "CN(C)C(=O)c1cc(on1)CCCOc1ccc(cc1C)c1nc(on1)C(F)(F)F"                                                                                       
GFI InChI            InChI                1.03  "InChI=1S/C19H19F3N4O4/c1-11-9-12(16-23-18(30-25-16)19(20,21)22)6-7-15(11)28-8-4-5-13-10-14(24-29-13)17(27)26(2)3/h6-7,9-10H,4-5,8H2,1-3H3" 
GFI InChIKey         InChI                1.03  ZDMWUMVBMYLHFC-UHFFFAOYSA-N                                                                                                                 
GFI SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)c1cc(CCCOc2ccc(cc2C)c3noc(n3)C(F)(F)F)on1"                                                                                       
GFI SMILES           CACTVS               3.385 "CN(C)C(=O)c1cc(CCCOc2ccc(cc2C)c3noc(n3)C(F)(F)F)on1"                                                                                       
GFI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1OCCCc2cc(no2)C(=O)N(C)C)c3nc(on3)C(F)(F)F"                                                                                       
GFI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1OCCCc2cc(no2)C(=O)N(C)C)c3nc(on3)C(F)(F)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 
GFI "SYSTEMATIC NAME" ACDLabs              12.01 "N,N-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}propyl)-1,2-oxazole-3-carboxamide"       
GFI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N},~{N}-dimethyl-5-[3-[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-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 
GFI "Create component" 2021-12-21 RCSB 
GFI "Initial release"  2023-01-25 RCSB 
# 
