data_A1H07
# 
_chem_comp.id                                    A1H07 
_chem_comp.name                                  "~{N}-[[(4~{R})-4-cyclopropyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-2-(3-fluorophenyl)-1,2,3-triazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 F N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-21 
_chem_comp.pdbx_modified_date                    2024-02-16 
_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                        358.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H07 
_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        8RIJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H07 C2  C1  C 0 1 N N N N N N -15.476 17.842 3.557 -3.378 -0.676 1.310  C2  A1H07 1  
A1H07 C4  C2  C 0 1 N N N N N N -14.317 16.516 4.902 -2.651 -1.930 -0.374 C4  A1H07 2  
A1H07 C7  C3  C 0 1 N N R N N N -14.532 17.024 2.693 -3.666 0.053  0.012  C7  A1H07 3  
A1H07 C8  C4  C 0 1 N N N N N N -13.531 17.985 1.975 -2.924 1.390  -0.031 C8  A1H07 4  
A1H07 C12 C5  C 0 1 Y N N N N N -10.602 18.485 4.407 0.836  1.939  -0.072 C12 A1H07 5  
A1H07 C17 C6  C 0 1 Y N N N N N -9.467  20.896 6.693 3.652  -0.115 -0.027 C17 A1H07 6  
A1H07 C18 C7  C 0 1 Y N N N N N -8.470  20.821 7.685 5.007  0.187  -0.039 C18 A1H07 7  
A1H07 C19 C8  C 0 1 Y N N N N N -8.191  21.931 8.482 5.941  -0.833 -0.010 C19 A1H07 8  
A1H07 C21 C9  C 0 1 Y N N N N N -8.885  23.127 8.324 5.524  -2.153 0.031  C21 A1H07 9  
A1H07 C23 C10 C 0 1 Y N N N N N -10.186 22.102 6.560 3.238  -1.440 0.014  C23 A1H07 10 
A1H07 C24 C11 C 0 1 N N N N N N -15.449 16.240 1.739 -5.171 0.266  -0.163 C24 A1H07 11 
A1H07 O1  O1  O 0 1 N N N N N N -16.276 18.710 3.234 -3.637 -0.301 2.433  O1  A1H07 12 
A1H07 N3  N1  N 0 1 N N N N N N -15.232 17.465 4.824 -2.780 -1.830 0.954  N3  A1H07 13 
A1H07 O5  O2  O 0 1 N N N N N N -13.983 16.064 5.948 -2.142 -2.882 -0.933 O5  A1H07 14 
A1H07 N6  N2  N 0 1 N N N N N N -13.840 16.161 3.690 -3.148 -0.861 -1.020 N6  A1H07 15 
A1H07 N9  N3  N 0 1 N N N N N N -12.593 18.479 3.006 -1.479 1.147  -0.034 N9  A1H07 16 
A1H07 C10 C12 C 0 1 N N N N N N -11.367 17.935 3.267 -0.621 2.185  -0.069 C10 A1H07 17 
A1H07 O11 O3  O 0 1 N N N N N N -10.933 16.953 2.671 -1.045 3.324  -0.098 O11 A1H07 18 
A1H07 C13 C13 C 0 1 Y N N N N N -9.881  17.672 5.291 1.841  2.923  -0.102 C13 A1H07 19 
A1H07 N14 N4  N 0 1 Y N N N N N -9.379  18.459 6.201 2.989  2.287  -0.088 N14 A1H07 20 
A1H07 N15 N5  N 0 1 Y N N N N N -9.781  19.774 5.906 2.703  0.916  -0.051 N15 A1H07 21 
A1H07 N16 N6  N 0 1 Y N N N N N -10.533 19.728 4.852 1.425  0.758  -0.043 N16 A1H07 22 
A1H07 F20 F1  F 0 1 N N N N N N -7.230  21.856 9.409 7.260  -0.541 -0.021 F20 A1H07 23 
A1H07 C22 C14 C 0 1 Y N N N N N -9.878  23.209 7.367 4.175  -2.455 0.043  C22 A1H07 24 
A1H07 C25 C15 C 0 1 N N N N N N -16.322 15.123 2.332 -6.061 -0.978 -0.197 C25 A1H07 25 
A1H07 C26 C16 C 0 1 N N N N N N -15.160 14.775 1.396 -5.800 -0.189 -1.481 C26 A1H07 26 
A1H07 H1  H1  H 0 1 N N N N N N -12.981 17.442 1.193 -3.203 1.932  -0.934 H1  A1H07 27 
A1H07 H2  H2  H 0 1 N N N N N N -14.074 18.828 1.523 -3.190 1.982  0.845  H2  A1H07 28 
A1H07 H3  H3  H 0 1 N N N N N N -7.921  19.902 7.829 5.331  1.217  -0.072 H3  A1H07 29 
A1H07 H4  H4  H 0 1 N N N N N N -8.650  23.981 8.942 6.254  -2.948 0.054  H4  A1H07 30 
A1H07 H5  H5  H 0 1 N N N N N N -10.980 22.175 5.831 2.185  -1.677 0.024  H5  A1H07 31 
A1H07 H6  H6  H 0 1 N N N N N N -15.916 16.832 0.938 -5.577 1.162  0.306  H6  A1H07 32 
A1H07 H7  H7  H 0 1 N N N N N N -15.692 17.859 5.619 -2.479 -2.504 1.584  H7  A1H07 33 
A1H07 H8  H8  H 0 1 N N N N N N -13.156 15.457 3.499 -3.162 -0.719 -1.980 H8  A1H07 34 
A1H07 H9  H9  H 0 1 N N N N N N -12.876 19.268 3.551 -1.140 0.238  -0.011 H9  A1H07 35 
A1H07 H10 H10 H 0 1 N N N N N N -9.764  16.600 5.230 1.696  3.993  -0.130 H10 A1H07 36 
A1H07 H11 H11 H 0 1 N N N N N N -10.422 24.133 7.238 3.853  -3.485 0.075  H11 A1H07 37 
A1H07 H12 H12 H 0 1 N N N N N N -17.360 14.996 1.991 -5.575 -1.948 -0.094 H12 A1H07 38 
A1H07 H13 H13 H 0 1 N N N N N N -16.256 14.883 3.404 -7.052 -0.900 0.250  H13 A1H07 39 
A1H07 H14 H14 H 0 1 N N N N N N -15.364 14.397 0.383 -6.620 0.408  -1.880 H14 A1H07 40 
A1H07 H15 H15 H 0 1 N N N N N N -14.260 14.284 1.796 -5.142 -0.640 -2.224 H15 A1H07 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 
A1H07 C26 C24 SING N N 1  
A1H07 C26 C25 SING N N 2  
A1H07 C24 C25 SING N N 3  
A1H07 C24 C7  SING N N 4  
A1H07 C8  C7  SING N N 5  
A1H07 C8  N9  SING N N 6  
A1H07 O11 C10 DOUB N N 7  
A1H07 C7  C2  SING N N 8  
A1H07 C7  N6  SING N N 9  
A1H07 N9  C10 SING N N 10 
A1H07 O1  C2  DOUB N N 11 
A1H07 C10 C12 SING N N 12 
A1H07 C2  N3  SING N N 13 
A1H07 N6  C4  SING N N 14 
A1H07 C12 N16 DOUB Y N 15 
A1H07 C12 C13 SING Y N 16 
A1H07 N3  C4  SING N N 17 
A1H07 N16 N15 SING Y N 18 
A1H07 C4  O5  DOUB N N 19 
A1H07 C13 N14 DOUB Y N 20 
A1H07 N15 N14 SING Y N 21 
A1H07 N15 C17 SING N N 22 
A1H07 C23 C17 DOUB Y N 23 
A1H07 C23 C22 SING Y N 24 
A1H07 C17 C18 SING Y N 25 
A1H07 C22 C21 DOUB Y N 26 
A1H07 C18 C19 DOUB Y N 27 
A1H07 C21 C19 SING Y N 28 
A1H07 C19 F20 SING N N 29 
A1H07 C8  H1  SING N N 30 
A1H07 C8  H2  SING N N 31 
A1H07 C18 H3  SING N N 32 
A1H07 C21 H4  SING N N 33 
A1H07 C23 H5  SING N N 34 
A1H07 C24 H6  SING N N 35 
A1H07 N3  H7  SING N N 36 
A1H07 N6  H8  SING N N 37 
A1H07 N9  H9  SING N N 38 
A1H07 C13 H10 SING N N 39 
A1H07 C22 H11 SING N N 40 
A1H07 C25 H12 SING N N 41 
A1H07 C25 H13 SING N N 42 
A1H07 C26 H14 SING N N 43 
A1H07 C26 H15 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 
A1H07 InChI            InChI                1.06  "InChI=1S/C16H15FN6O3/c17-10-2-1-3-11(6-10)23-19-7-12(22-23)13(24)18-8-16(9-4-5-9)14(25)20-15(26)21-16/h1-3,6-7,9H,4-5,8H2,(H,18,24)(H2,20,21,25,26)/t16-/m0/s1" 
A1H07 InChIKey         InChI                1.06  ISBGRIYURXSYTK-INIZCTEOSA-N                                                                                                                                      
A1H07 SMILES_CANONICAL CACTVS               3.385 "Fc1cccc(c1)n2ncc(n2)C(=O)NC[C@]3(NC(=O)NC3=O)C4CC4"                                                                                                             
A1H07 SMILES           CACTVS               3.385 "Fc1cccc(c1)n2ncc(n2)C(=O)NC[C]3(NC(=O)NC3=O)C4CC4"                                                                                                              
A1H07 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)n2ncc(n2)C(=O)NC[C@@]3(C(=O)NC(=O)N3)C4CC4"                                                                                                        
A1H07 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)n2ncc(n2)C(=O)NCC3(C(=O)NC(=O)N3)C4CC4"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H07 
_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}-[[(4~{R})-4-cyclopropyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-2-(3-fluorophenyl)-1,2,3-triazole-4-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 
A1H07 "Create component" 2023-12-21 PDBE 
A1H07 "Initial release"  2024-02-21 RCSB 
# 
