data_GFQ
# 
_chem_comp.id                                    GFQ 
_chem_comp.name                                  "4-[2-(4-methylpentyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 F3 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-17 
_chem_comp.pdbx_modified_date                    2018-12-21 
_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                        384.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GFQ 
_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        6HO4 
_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 
GFQ C4  C1  C 0 1 N N N -3.979  -28.461 3.684  6.956  -1.904 0.506  C4  GFQ 1  
GFQ C14 C2  C 0 1 Y N N -12.378 -28.391 3.947  -1.134 0.272  0.305  C14 GFQ 2  
GFQ C5  C3  C 0 1 N N N -4.185  -27.014 4.078  5.918  -0.897 0.008  C5  GFQ 3  
GFQ C6  C4  C 0 1 N N N -5.361  -26.405 3.327  5.395  -0.077 1.189  C6  GFQ 4  
GFQ C11 C5  C 0 1 Y N N -10.395 -27.397 2.315  0.143  2.584  -0.567 C11 GFQ 5  
GFQ C7  C6  C 0 1 Y N N -6.618  -26.755 4.041  4.373  0.916  0.698  C7  GFQ 6  
GFQ C8  C7  C 0 1 Y N N -8.770  -27.332 4.221  2.343  1.671  0.165  C8  GFQ 7  
GFQ C9  C8  C 0 1 Y N N -8.549  -27.228 5.556  3.023  2.793  -0.154 C9  GFQ 8  
GFQ C10 C9  C 0 1 Y N N -10.122 -27.626 3.700  0.875  1.548  0.017  C10 GFQ 9  
GFQ C12 C10 C 0 1 Y N N -11.638 -27.611 1.814  -1.216 2.471  -0.705 C12 GFQ 10 
GFQ C13 C11 C 0 1 Y N N -12.646 -28.155 2.575  -1.868 1.311  -0.275 C13 GFQ 11 
GFQ N1  N1  N 0 1 Y N N -7.749  -27.048 3.399  3.108  0.688  0.619  N1  GFQ 12 
GFQ N2  N2  N 0 1 N N N -15.041 -28.702 2.805  -3.957 0.065  -0.019 N2  GFQ 13 
GFQ C3  C12 C 0 1 N N N -1.566  -28.411 2.911  8.605  -3.644 -0.199 C3  GFQ 14 
GFQ C1  C13 C 0 1 N N N -2.044  -28.337 5.379  6.341  -3.568 -1.254 C1  GFQ 15 
GFQ C2  C14 C 0 1 N N N -2.523  -28.867 4.020  7.479  -2.724 -0.675 C2  GFQ 16 
GFQ S1  S1  S 0 1 Y N N -6.893  -26.762 5.761  4.729  2.503  0.175  S1  GFQ 17 
GFQ C15 C15 C 0 1 Y N N -11.126 -28.169 4.471  0.224  0.392  0.451  C15 GFQ 18 
GFQ C16 C16 C 0 1 N N N -13.999 -28.411 2.018  -3.329 1.183  -0.434 C16 GFQ 19 
GFQ O1  O1  O 0 1 N N N -14.154 -28.420 0.751  -3.967 2.087  -0.938 O1  GFQ 20 
GFQ C17 C17 C 0 1 N N N -16.289 -29.101 2.241  -5.408 -0.062 -0.177 C17 GFQ 21 
GFQ C18 C18 C 0 1 N N N -16.299 -30.598 1.929  -5.864 -1.416 0.370  C18 GFQ 22 
GFQ C19 C19 C 0 1 N N N -17.404 -30.949 0.990  -7.379 -1.548 0.206  C19 GFQ 23 
GFQ F1  F1  F 0 1 N N N -17.352 -32.219 0.631  -7.796 -2.787 0.706  F1  GFQ 24 
GFQ F2  F2  F 0 1 N N N -17.424 -30.242 -0.121 -8.017 -0.522 0.911  F2  GFQ 25 
GFQ F3  F3  F 0 1 N N N -18.596 -30.727 1.547  -7.711 -1.458 -1.150 F3  GFQ 26 
GFQ H1  H1  H 0 1 N N N -4.156  -28.579 2.605  7.784  -1.372 0.973  H1  GFQ 27 
GFQ H2  H2  H 0 1 N N N -4.679  -29.100 4.243  6.495  -2.570 1.235  H2  GFQ 28 
GFQ H3  H3  H 0 1 N N N -13.168 -28.750 4.590  -1.637 -0.622 0.641  H3  GFQ 29 
GFQ H4  H4  H 0 1 N N N -3.274  -26.444 3.843  6.379  -0.230 -0.721 H4  GFQ 30 
GFQ H5  H5  H 0 1 N N N -4.382  -26.960 5.159  5.090  -1.429 -0.460 H5  GFQ 31 
GFQ H6  H6  H 0 1 N N N -5.393  -26.806 2.303  4.934  -0.743 1.918  H6  GFQ 32 
GFQ H7  H7  H 0 1 N N N -5.249  -25.311 3.289  6.223  0.456  1.656  H7  GFQ 33 
GFQ H8  H8  H 0 1 N N N -9.606  -27.051 1.663  0.649  3.474  -0.911 H8  GFQ 34 
GFQ H9  H9  H 0 1 N N N -9.269  -27.403 6.342  2.596  3.706  -0.542 H9  GFQ 35 
GFQ H10 H10 H 0 1 N N N -11.842 -27.346 0.787  -1.782 3.272  -1.156 H10 GFQ 36 
GFQ H11 H11 H 0 1 N N N -14.944 -28.639 3.798  -3.448 -0.656 0.384  H11 GFQ 37 
GFQ H12 H12 H 0 1 N N N -0.538  -28.708 3.168  8.224  -4.317 0.570  H12 GFQ 38 
GFQ H13 H13 H 0 1 N N N -1.857  -28.881 1.960  8.977  -4.228 -1.040 H13 GFQ 39 
GFQ H14 H14 H 0 1 N N N -1.617  -27.317 2.810  9.415  -3.043 0.213  H14 GFQ 40 
GFQ H15 H15 H 0 1 N N N -2.736  -28.669 6.167  5.960  -4.240 -0.485 H15 GFQ 41 
GFQ H16 H16 H 0 1 N N N -1.036  -28.725 5.589  5.539  -2.912 -1.593 H16 GFQ 42 
GFQ H17 H17 H 0 1 N N N -2.016  -27.238 5.355  6.714  -4.152 -2.095 H17 GFQ 43 
GFQ H18 H18 H 0 1 N N N -2.487  -29.966 4.060  7.860  -2.052 -1.444 H18 GFQ 44 
GFQ H19 H19 H 0 1 N N N -10.927 -28.424 5.501  0.791  -0.409 0.903  H19 GFQ 45 
GFQ H20 H20 H 0 1 N N N -16.459 -28.539 1.311  -5.905 0.738  0.373  H20 GFQ 46 
GFQ H21 H21 H 0 1 N N N -17.094 -28.878 2.956  -5.666 0.009  -1.233 H21 GFQ 47 
GFQ H22 H22 H 0 1 N N N -16.434 -31.158 2.866  -5.368 -2.216 -0.179 H22 GFQ 48 
GFQ H23 H23 H 0 1 N N N -15.338 -30.875 1.471  -5.606 -1.486 1.427  H23 GFQ 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 
GFQ F2  C19 SING N N 1  
GFQ F1  C19 SING N N 2  
GFQ O1  C16 DOUB N N 3  
GFQ C19 F3  SING N N 4  
GFQ C19 C18 SING N N 5  
GFQ C12 C11 DOUB Y N 6  
GFQ C12 C13 SING Y N 7  
GFQ C18 C17 SING N N 8  
GFQ C16 C13 SING N N 9  
GFQ C16 N2  SING N N 10 
GFQ C17 N2  SING N N 11 
GFQ C11 C10 SING Y N 12 
GFQ C13 C14 DOUB Y N 13 
GFQ C3  C2  SING N N 14 
GFQ C6  C7  SING N N 15 
GFQ C6  C5  SING N N 16 
GFQ N1  C7  DOUB Y N 17 
GFQ N1  C8  SING Y N 18 
GFQ C4  C2  SING N N 19 
GFQ C4  C5  SING N N 20 
GFQ C10 C8  SING N N 21 
GFQ C10 C15 DOUB Y N 22 
GFQ C14 C15 SING Y N 23 
GFQ C2  C1  SING N N 24 
GFQ C7  S1  SING Y N 25 
GFQ C8  C9  DOUB Y N 26 
GFQ C9  S1  SING Y N 27 
GFQ C4  H1  SING N N 28 
GFQ C4  H2  SING N N 29 
GFQ C14 H3  SING N N 30 
GFQ C5  H4  SING N N 31 
GFQ C5  H5  SING N N 32 
GFQ C6  H6  SING N N 33 
GFQ C6  H7  SING N N 34 
GFQ C11 H8  SING N N 35 
GFQ C9  H9  SING N N 36 
GFQ C12 H10 SING N N 37 
GFQ N2  H11 SING N N 38 
GFQ C3  H12 SING N N 39 
GFQ C3  H13 SING N N 40 
GFQ C3  H14 SING N N 41 
GFQ C1  H15 SING N N 42 
GFQ C1  H16 SING N N 43 
GFQ C1  H17 SING N N 44 
GFQ C2  H18 SING N N 45 
GFQ C15 H19 SING N N 46 
GFQ C17 H20 SING N N 47 
GFQ C17 H21 SING N N 48 
GFQ C18 H22 SING N N 49 
GFQ C18 H23 SING N N 50 
# 
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 
GFQ InChI            InChI                1.03  "InChI=1S/C19H23F3N2OS/c1-13(2)4-3-5-17-24-16(12-26-17)14-6-8-15(9-7-14)18(25)23-11-10-19(20,21)22/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,23,25)" 
GFQ InChIKey         InChI                1.03  KTLILWGHLTVHAZ-UHFFFAOYSA-N                                                                                                                 
GFQ SMILES_CANONICAL CACTVS               3.385 "CC(C)CCCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F"                                                                                               
GFQ SMILES           CACTVS               3.385 "CC(C)CCCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F"                                                                                               
GFQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CCCc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F"                                                                                               
GFQ SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)CCCc1nc(cs1)c2ccc(cc2)C(=O)NCCC(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 
GFQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-(4-methylpentyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]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 
GFQ "Create component" 2018-09-17 EBI  
GFQ "Initial release"  2018-12-26 RCSB 
# 
