data_1IF
# 
_chem_comp.id                                    1IF 
_chem_comp.name                                  "3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H14 F3 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-22 
_chem_comp.pdbx_modified_date                    2022-06-24 
_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                        381.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1IF 
_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        5SAU 
_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 
1IF C11 C1  C 0 1 Y N N 26.658 -4.454 -2.240 -3.468 0.131  -0.459 C11 1IF 1  
1IF C13 C2  C 0 1 Y N N 28.070 -6.460 -2.027 -4.450 2.159  -1.279 C13 1IF 2  
1IF C15 C3  C 0 1 Y N N 26.842 -6.074 -4.075 -5.774 0.614  -0.014 C15 1IF 3  
1IF C16 C4  C 0 1 Y N N 26.308 -4.863 -3.569 -4.683 -0.223 0.112  C16 1IF 4  
1IF C17 C5  C 0 1 N N N 26.437 -6.494 -5.483 -7.093 0.230  0.607  C17 1IF 5  
1IF C21 C6  C 0 1 N N N 20.636 1.556  -1.990 4.850  -0.429 0.023  C21 1IF 6  
1IF C22 C7  C 0 1 Y N N 19.284 1.969  -2.199 6.173  0.111  0.116  C22 1IF 7  
1IF C23 C8  C 0 1 Y N N 18.921 2.743  -3.287 6.371  1.491  0.196  C23 1IF 8  
1IF C25 C9  C 0 1 Y N N 16.677 2.777  -2.643 8.659  1.207  0.293  C25 1IF 9  
1IF C26 C10 C 0 1 Y N N 16.965 1.980  -1.518 8.536  -0.178 0.221  C26 1IF 10 
1IF C27 C11 C 0 1 Y N N 18.265 1.590  -1.316 7.290  -0.739 0.132  C27 1IF 11 
1IF C1  C12 C 0 1 Y N N 24.662 -1.179 -1.638 0.055  -1.094 -0.242 C1  1IF 12 
1IF C2  C13 C 0 1 Y N N 25.628 -0.356 -1.075 -0.119 -2.478 -0.322 C2  1IF 13 
1IF C3  C14 C 0 1 Y N N 25.323 0.971  -0.745 0.979  -3.317 -0.312 C3  1IF 14 
1IF C4  C15 C 0 1 Y N N 24.051 1.496  -0.975 2.254  -2.795 -0.224 C4  1IF 15 
1IF C5  C16 C 0 1 Y N N 23.069 0.674  -1.536 2.442  -1.412 -0.144 C5  1IF 16 
1IF C6  C17 C 0 1 Y N N 23.383 -0.652 -1.864 1.338  -0.559 -0.158 C6  1IF 17 
1IF C7  C18 C 0 1 N N N 21.757 1.172  -1.788 3.765  -0.872 -0.052 C7  1IF 18 
1IF C8  C19 C 0 1 N N N 24.899 -2.609 -2.038 -1.122 -0.199 -0.252 C8  1IF 19 
1IF O9  O1  O 0 1 N N N 24.058 -3.226 -2.677 -0.970 1.005  -0.182 O9  1IF 20 
1IF N10 N1  N 0 1 N N N 26.131 -3.225 -1.671 -2.363 -0.717 -0.338 N10 1IF 21 
1IF C12 C20 C 0 1 Y N N 27.538 -5.266 -1.483 -3.355 1.327  -1.157 C12 1IF 22 
1IF C14 C21 C 0 1 Y N N 27.723 -6.876 -3.329 -5.658 1.803  -0.709 C14 1IF 23 
1IF F18 F1  F 0 1 N N N 27.330 -7.291 -6.134 -7.156 0.729  1.912  F18 1IF 24 
1IF F19 F2  F 0 1 N N N 25.278 -7.178 -5.550 -8.139 0.770  -0.150 F19 1IF 25 
1IF F20 F3  F 0 1 N N N 26.187 -5.442 -6.263 -7.208 -1.164 0.633  F20 1IF 26 
1IF N24 N2  N 0 1 Y N N 17.655 3.153  -3.535 7.589  1.988  0.281  N24 1IF 27 
1IF N28 N3  N 0 1 N N N 15.386 3.215  -2.897 9.922  1.778  0.384  N28 1IF 28 
1IF H35 H1  H 0 1 N N N 28.749 -7.059 -1.438 -4.362 3.089  -1.821 H35 1IF 29 
1IF H37 H2  H 0 1 N N N 25.649 -4.258 -4.174 -4.774 -1.153 0.655  H37 1IF 30 
1IF H38 H3  H 0 1 N N N 19.695 3.038  -3.980 5.520  2.155  0.189  H38 1IF 31 
1IF H39 H4  H 0 1 N N N 16.184 1.684  -0.833 9.416  -0.805 0.235  H39 1IF 32 
1IF H40 H5  H 0 1 N N N 18.507 0.979  -0.459 7.169  -1.811 0.075  H40 1IF 33 
1IF H29 H6  H 0 1 N N N 26.620 -0.741 -0.890 -1.113 -2.893 -0.390 H29 1IF 34 
1IF H30 H7  H 0 1 N N N 26.085 1.598  -0.305 0.838  -4.386 -0.373 H30 1IF 35 
1IF H31 H8  H 0 1 N N N 23.828 2.522  -0.723 3.107  -3.457 -0.218 H31 1IF 36 
1IF H32 H9  H 0 1 N N N 22.622 -1.282 -2.301 1.478  0.510  -0.100 H32 1IF 37 
1IF H33 H10 H 0 1 N N N 26.677 -2.775 -0.965 -2.489 -1.679 -0.317 H33 1IF 38 
1IF H34 H11 H 0 1 N N N 27.806 -4.971 -0.479 -2.411 1.606  -1.602 H34 1IF 39 
1IF H36 H12 H 0 1 N N N 28.125 -7.789 -3.743 -6.513 2.456  -0.807 H36 1IF 40 
1IF H42 H13 H 0 1 N N N 15.378 3.763  -3.734 10.710 1.213  0.398  H42 1IF 41 
1IF H41 H14 H 0 1 N N N 14.782 2.426  -3.010 10.015 2.742  0.435  H41 1IF 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 
1IF C1  C8  SING N N 1  
1IF C1  C2  DOUB Y N 2  
1IF C1  C6  SING Y N 3  
1IF C2  C3  SING Y N 4  
1IF C3  C4  DOUB Y N 5  
1IF C4  C5  SING Y N 6  
1IF C5  C7  SING N N 7  
1IF C5  C6  DOUB Y N 8  
1IF C7  C21 TRIP N N 9  
1IF C8  O9  DOUB N N 10 
1IF C8  N10 SING N N 11 
1IF N10 C11 SING N N 12 
1IF C11 C16 DOUB Y N 13 
1IF C11 C12 SING Y N 14 
1IF C12 C13 DOUB Y N 15 
1IF C13 C14 SING Y N 16 
1IF C14 C15 DOUB Y N 17 
1IF C15 C16 SING Y N 18 
1IF C15 C17 SING N N 19 
1IF C17 F18 SING N N 20 
1IF C17 F19 SING N N 21 
1IF C17 F20 SING N N 22 
1IF C21 C22 SING N N 23 
1IF C22 C23 DOUB Y N 24 
1IF C22 C27 SING Y N 25 
1IF C23 N24 SING Y N 26 
1IF N24 C25 DOUB Y N 27 
1IF C25 C26 SING Y N 28 
1IF C25 N28 SING N N 29 
1IF C26 C27 DOUB Y N 30 
1IF C13 H35 SING N N 31 
1IF C16 H37 SING N N 32 
1IF C23 H38 SING N N 33 
1IF C26 H39 SING N N 34 
1IF C27 H40 SING N N 35 
1IF C2  H29 SING N N 36 
1IF C3  H30 SING N N 37 
1IF C4  H31 SING N N 38 
1IF C6  H32 SING N N 39 
1IF N10 H33 SING N N 40 
1IF C12 H34 SING N N 41 
1IF C14 H36 SING N N 42 
1IF N28 H42 SING N N 43 
1IF N28 H41 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 
1IF SMILES           ACDLabs              12.01 "Nc1ccc(C#Cc2cccc(c2)C(=O)Nc2cc(ccc2)C(F)(F)F)cn1"                                                                                         
1IF InChI            InChI                1.03  "InChI=1S/C21H14F3N3O/c22-21(23,24)17-5-2-6-18(12-17)27-20(28)16-4-1-3-14(11-16)7-8-15-9-10-19(25)26-13-15/h1-6,9-13H,(H2,25,26)(H,27,28)" 
1IF InChIKey         InChI                1.03  MWTXIEKNSGTHCF-UHFFFAOYSA-N                                                                                                                
1IF SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(cn1)C#Cc2cccc(c2)C(=O)Nc3cccc(c3)C(F)(F)F"                                                                                         
1IF SMILES           CACTVS               3.385 "Nc1ccc(cn1)C#Cc2cccc(c2)C(=O)Nc3cccc(c3)C(F)(F)F"                                                                                         
1IF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)Nc2cccc(c2)C(F)(F)F)C#Cc3ccc(nc3)N"                                                                                       
1IF SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)Nc2cccc(c2)C(F)(F)F)C#Cc3ccc(nc3)N"                                                                                       
# 
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 
1IF "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide"       
1IF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[2-(6-azanylpyridin-3-yl)ethynyl]-~{N}-[3-(trifluoromethyl)phenyl]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 
1IF "Create component" 2021-06-22 RCSB 
1IF "Initial release"  2022-06-29 RCSB 
# 
