data_A1H7I
# 
_chem_comp.id                                    A1H7I 
_chem_comp.name                                  "~{N}'-[2,2-bis(fluoranyl)ethanoyl]-5-[(4-~{tert}-butyl-1,2,3-triazol-1-yl)methyl]thiophene-2-carbohydrazide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 F2 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-02 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        357.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7I 
_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        9EU0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1H7I C1  C1  C 0 1 N N N N N N -0.826  -5.227 17.350 -5.923 2.225  1.769  C1  A1H7I 1  
A1H7I C2  C2  C 0 1 N N N N N N -1.222  -6.324 16.356 -5.666 1.895  0.298  C2  A1H7I 2  
A1H7I C3  C3  C 0 1 N N N N N N -1.294  -7.667 17.092 -6.998 1.630  -0.406 C3  A1H7I 3  
A1H7I C4  C4  C 0 1 N N N N N N -0.161  -6.426 15.252 -4.960 3.075  -0.374 C4  A1H7I 4  
A1H7I C5  C5  C 0 1 Y N N N N N -2.568  -5.996 15.744 -4.795 0.669  0.202  C5  A1H7I 5  
A1H7I C6  C6  C 0 1 Y N N N N N -3.082  -4.824 15.260 -4.126 0.234  -0.891 C6  A1H7I 6  
A1H7I N1  N1  N 0 1 Y N N N N N -4.315  -5.129 14.808 -3.482 -0.895 -0.514 N1  A1H7I 7  
A1H7I C7  C7  C 0 1 N N N N N N -5.350  -4.272 14.214 -2.630 -1.724 -1.370 C7  A1H7I 8  
A1H7I C8  C8  C 0 1 Y N N N N N -6.620  -4.321 15.029 -1.278 -1.889 -0.725 C8  A1H7I 9  
A1H7I C9  C9  C 0 1 Y N N N N N -7.633  -5.284 15.006 -0.954 -2.879 0.114  C9  A1H7I 10 
A1H7I C10 C10 C 0 1 Y N N N N N -8.679  -4.999 15.950 0.336  -2.842 0.589  C10 A1H7I 11 
A1H7I C11 C11 C 0 1 Y N N N N N -8.498  -3.885 16.795 1.058  -1.787 0.109  C11 A1H7I 12 
A1H7I C12 C12 C 0 1 N N N N N N -9.364  -3.265 17.802 2.456  -1.493 0.440  C12 A1H7I 13 
A1H7I O1  O1  O 0 1 N N N N N N -10.534 -3.262 17.583 3.067  -2.219 1.201  O1  A1H7I 14 
A1H7I N2  N2  N 0 1 N N N N N N -8.925  -2.806 18.987 3.064  -0.417 -0.099 N2  A1H7I 15 
A1H7I N3  N3  N 0 1 N N N N N N -9.853  -2.463 19.974 4.399  -0.136 0.217  N3  A1H7I 16 
A1H7I C13 C13 C 0 1 N N N N N N -11.093 -2.989 20.039 5.007  0.939  -0.322 C13 A1H7I 17 
A1H7I O2  O2  O 0 1 N N N N N N -12.095 -2.322 20.213 4.398  1.663  -1.081 O2  A1H7I 18 
A1H7I C14 C14 C 0 1 N N N N N N -11.184 -4.468 20.319 6.444  1.242  0.018  C14 A1H7I 19 
A1H7I F1  F1  F 0 1 N N N N N N -12.491 -4.812 20.387 6.815  2.458  -0.566 F1  A1H7I 20 
A1H7I F2  F2  F 0 1 N N N N N N -10.709 -4.665 21.568 6.586  1.329  1.407  F2  A1H7I 21 
A1H7I S1  S1  S 0 1 Y N N N N N -6.971  -3.010 16.285 0.046  -0.842 -0.974 S1  A1H7I 22 
A1H7I N4  N4  N 0 1 Y N N N N N -4.559  -6.444 15.011 -3.751 -1.118 0.725  N4  A1H7I 23 
A1H7I N5  N5  N 0 1 Y N N N N N -3.489  -6.962 15.582 -4.527 -0.200 1.183  N5  A1H7I 24 
A1H7I H2  H1  H 0 1 N N N N N N -1.588  -5.155 18.140 -6.425 1.385  2.248  H2  A1H7I 25 
A1H7I H3  H2  H 0 1 N N N N N N 0.147   -5.474 17.800 -4.973 2.414  2.270  H3  A1H7I 26 
A1H7I H1  H3  H 0 1 N N N N N N -0.753  -4.264 16.823 -6.552 3.112  1.838  H1  A1H7I 27 
A1H7I H4  H4  H 0 1 N N N N N N -2.051  -7.610 17.888 -7.628 2.517  -0.337 H4  A1H7I 28 
A1H7I H5  H5  H 0 1 N N N N N N -1.569  -8.460 16.381 -6.815 1.395  -1.454 H5  A1H7I 29 
A1H7I H6  H6  H 0 1 N N N N N N -0.313  -7.895 17.535 -7.501 0.790  0.072  H6  A1H7I 30 
A1H7I H9  H7  H 0 1 N N N N N N 0.814   -6.664 15.701 -5.590 3.962  -0.305 H9  A1H7I 31 
A1H7I H7  H8  H 0 1 N N N N N N -0.443  -7.220 14.545 -4.011 3.264  0.127  H7  A1H7I 32 
A1H7I H8  H9  H 0 1 N N N N N N -0.094  -5.467 14.718 -4.777 2.840  -1.423 H8  A1H7I 33 
A1H7I H10 H10 H 0 1 N N N N N N -2.601  -3.857 15.244 -4.109 0.695  -1.867 H10 A1H7I 34 
A1H7I H11 H11 H 0 1 N N N N N N -4.984  -3.235 14.179 -3.091 -2.703 -1.503 H11 A1H7I 35 
A1H7I H12 H12 H 0 1 N N N N N N -5.563  -4.620 13.192 -2.513 -1.243 -2.341 H12 A1H7I 36 
A1H7I H13 H13 H 0 1 N N N N N N -7.630  -6.144 14.353 -1.655 -3.650 0.399  H13 A1H7I 37 
A1H7I H14 H14 H 0 1 N N N N N N -9.566  -5.612 16.009 0.737  -3.575 1.274  H14 A1H7I 38 
A1H7I H15 H15 H 0 1 N N N N N N -7.945  -2.711 19.160 2.577  0.162  -0.706 H15 A1H7I 39 
A1H7I H16 H16 H 0 1 N N N N N N -9.584  -1.794 20.667 4.886  -0.715 0.824  H16 A1H7I 40 
A1H7I H17 H17 H 0 1 N N N N N N -10.632 -5.037 19.557 7.083  0.445  -0.363 H17 A1H7I 41 
# 
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 
A1H7I C7  N1  SING N N 1  
A1H7I C7  C8  SING N N 2  
A1H7I N1  N4  SING Y N 3  
A1H7I N1  C6  SING Y N 4  
A1H7I C9  C8  DOUB Y N 5  
A1H7I C9  C10 SING Y N 6  
A1H7I N4  N5  DOUB Y N 7  
A1H7I C8  S1  SING Y N 8  
A1H7I C4  C2  SING N N 9  
A1H7I C6  C5  DOUB Y N 10 
A1H7I N5  C5  SING Y N 11 
A1H7I C5  C2  SING N N 12 
A1H7I C10 C11 DOUB Y N 13 
A1H7I S1  C11 SING Y N 14 
A1H7I C2  C3  SING N N 15 
A1H7I C2  C1  SING N N 16 
A1H7I C11 C12 SING N N 17 
A1H7I O1  C12 DOUB N N 18 
A1H7I C12 N2  SING N N 19 
A1H7I N2  N3  SING N N 20 
A1H7I N3  C13 SING N N 21 
A1H7I C13 O2  DOUB N N 22 
A1H7I C13 C14 SING N N 23 
A1H7I C14 F1  SING N N 24 
A1H7I C14 F2  SING N N 25 
A1H7I C1  H2  SING N N 26 
A1H7I C1  H3  SING N N 27 
A1H7I C1  H1  SING N N 28 
A1H7I C3  H4  SING N N 29 
A1H7I C3  H5  SING N N 30 
A1H7I C3  H6  SING N N 31 
A1H7I C4  H9  SING N N 32 
A1H7I C4  H7  SING N N 33 
A1H7I C4  H8  SING N N 34 
A1H7I C6  H10 SING N N 35 
A1H7I C7  H11 SING N N 36 
A1H7I C7  H12 SING N N 37 
A1H7I C9  H13 SING N N 38 
A1H7I C10 H14 SING N N 39 
A1H7I N2  H15 SING N N 40 
A1H7I N3  H16 SING N N 41 
A1H7I C14 H17 SING N N 42 
# 
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 
A1H7I InChI            InChI                1.06  "InChI=1S/C14H17F2N5O2S/c1-14(2,3)10-7-21(20-17-10)6-8-4-5-9(24-8)12(22)18-19-13(23)11(15)16/h4-5,7,11H,6H2,1-3H3,(H,18,22)(H,19,23)" 
A1H7I InChIKey         InChI                1.06  WHYQSTYKVOXDDY-UHFFFAOYSA-N                                                                                                           
A1H7I SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1cn(Cc2sc(cc2)C(=O)NNC(=O)C(F)F)nn1"                                                                                        
A1H7I SMILES           CACTVS               3.385 "CC(C)(C)c1cn(Cc2sc(cc2)C(=O)NNC(=O)C(F)F)nn1"                                                                                        
A1H7I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cn(nn1)Cc2ccc(s2)C(=O)NNC(=O)C(F)F"                                                                                        
A1H7I SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cn(nn1)Cc2ccc(s2)C(=O)NNC(=O)C(F)F"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H7I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}'-[2,2-bis(fluoranyl)ethanoyl]-5-[(4-~{tert}-butyl-1,2,3-triazol-1-yl)methyl]thiophene-2-carbohydrazide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H7I "Create component" 2024-04-02 PDBE 
A1H7I "Initial release"  2024-12-04 RCSB 
# 
