data_A1BRB
# 
_chem_comp.id                                    A1BRB 
_chem_comp.name                                  "5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-N-[1-(pyrazin-2-yl)cyclopropyl]pyrazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 Cl F2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        431.823 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRB 
_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        9MUM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BRB C10  C1  C  0 1 Y N N N N N -22.901 -14.902 25.758 -7.950 -1.831 -0.410 C10  A1BRB 1  
A1BRB C11  C2  C  0 1 Y N N N N N -24.037 -14.228 26.152 -8.357 -0.546 -0.727 C11  A1BRB 2  
A1BRB C13  C3  C  0 1 Y N N N N N -19.386 -9.541  27.767 -1.720 0.191  0.367  C13  A1BRB 3  
A1BRB C14  C4  C  0 1 Y N N N N N -18.462 -9.593  28.800 -0.908 -0.249 1.411  C14  A1BRB 4  
A1BRB C16  C5  C  0 1 Y N N N N N -17.000 -8.346  27.528 0.798  -0.612 -0.077 C16  A1BRB 5  
A1BRB C17  C6  C  0 1 Y N N N N N -17.930 -8.296  26.502 -0.014 -0.167 -1.122 C17  A1BRB 6  
A1BRB C2   C7  C  0 1 N N N N N N -20.691 -10.204 27.906 -3.106 0.629  0.642  C2   A1BRB 7  
A1BRB C20  C8  C  0 1 N N N N N N -14.786 -8.360  28.144 2.844  -1.451 0.787  C20  A1BRB 8  
A1BRB C21  C9  C  0 1 N N N N N N -14.121 -9.520  27.425 4.239  -1.860 0.310  C21  A1BRB 9  
A1BRB C24  C10 C  0 1 Y N N N N N -15.047 -10.679 27.467 4.914  -0.680 -0.340 C24  A1BRB 10 
A1BRB C25  C11 C  0 1 Y N N N N N -15.056 -11.552 28.556 4.767  -0.459 -1.696 C25  A1BRB 11 
A1BRB C26  C12 C  0 1 Y N N N N N -15.948 -12.628 28.578 5.386  0.624  -2.293 C26  A1BRB 12 
A1BRB C27  C13 C  0 1 Y N N N N N -16.838 -12.843 27.516 6.152  1.487  -1.533 C27  A1BRB 13 
A1BRB C28  C14 C  0 1 Y N N N N N -16.806 -11.966 26.426 6.300  1.266  -0.175 C28  A1BRB 14 
A1BRB C30  C15 C  0 1 Y N N N N N -15.918 -10.891 26.400 5.676  0.186  0.423  C30  A1BRB 15 
A1BRB C4   C16 C  0 1 N N N N N N -22.759 -10.862 26.789 -5.296 1.386  -0.112 C4   A1BRB 16 
A1BRB C5   C17 C  0 1 N N N N N N -23.827 -10.411 27.779 -5.588 2.458  0.939  C5   A1BRB 17 
A1BRB C6   C18 C  0 1 N N N N N N -23.971 -10.070 26.327 -5.784 2.770  -0.546 C6   A1BRB 18 
A1BRB C7   C19 C  0 1 Y N N N N N -22.816 -12.311 26.431 -6.266 0.239  -0.226 C7   A1BRB 19 
A1BRB C8   C20 C  0 1 Y N N N N N -21.682 -12.986 26.038 -5.863 -1.043 0.101  C8   A1BRB 20 
A1BRB F22  F1  F  0 1 N N N N N N -13.818 -9.124  26.154 4.999  -2.289 1.403  F22  A1BRB 21 
A1BRB F23  F2  F  0 1 N N N N N N -12.946 -9.812  28.055 4.127  -2.901 -0.618 F23  A1BRB 22 
A1BRB N12  N1  N  0 1 Y N N N N N -24.023 -12.922 26.488 -7.506 0.460  -0.627 N12  A1BRB 23 
A1BRB N15  N2  N  0 1 Y N N N N N -17.257 -8.983  28.690 0.330  -0.639 1.163  N15  A1BRB 24 
A1BRB N18  N3  N  0 1 Y N N N N N -19.141 -8.896  26.610 -1.247 0.222  -0.877 N18  A1BRB 25 
A1BRB N3   N4  N  0 1 N N N N N N -21.467 -10.233 26.760 -3.892 1.054  -0.367 N3   A1BRB 26 
A1BRB N9   N5  N  0 1 Y N N N N N -21.696 -14.296 25.695 -6.713 -2.050 -0.004 N9   A1BRB 27 
A1BRB O1   O1  O  0 1 N N N N N N -21.014 -10.698 28.979 -3.536 0.605  1.779  O1   A1BRB 28 
A1BRB O19  O2  O  0 1 N N N N N N -15.780 -7.719  27.339 2.068  -1.013 -0.329 O19  A1BRB 29 
A1BRB CL29 CL1 CL 0 0 N N N N N N -17.871 -12.167 25.083 7.264  2.350  0.781  CL29 A1BRB 30 
A1BRB H1   H1  H  0 1 N N N N N N -22.977 -15.946 25.492 -8.646 -2.653 -0.492 H1   A1BRB 31 
A1BRB H2   H2  H  0 1 N N N N N N -24.973 -14.766 26.193 -9.370 -0.366 -1.055 H2   A1BRB 32 
A1BRB H3   H3  H  0 1 N N N N N N -18.707 -10.128 29.706 -1.289 -0.270 2.421  H3   A1BRB 33 
A1BRB H4   H4  H  0 1 N N N N N N -17.684 -7.766  25.594 0.370  -0.142 -2.131 H4   A1BRB 34 
A1BRB H5   H5  H  0 1 N N N N N N -14.016 -7.621  28.410 2.356  -2.305 1.257  H5   A1BRB 35 
A1BRB H6   H6  H  0 1 N N N N N N -15.263 -8.739  29.060 2.932  -0.639 1.510  H6   A1BRB 36 
A1BRB H7   H7  H  0 1 N N N N N N -14.375 -11.396 29.380 4.168  -1.134 -2.291 H7   A1BRB 37 
A1BRB H8   H8  H  0 1 N N N N N N -15.952 -13.301 29.422 5.270  0.795  -3.353 H8   A1BRB 38 
A1BRB H9   H9  H  0 1 N N N N N N -17.534 -13.669 27.539 6.636  2.332  -1.999 H9   A1BRB 39 
A1BRB H10  H10 H  0 1 N N N N N N -15.905 -10.222 25.552 5.791  0.014  1.482  H10  A1BRB 40 
A1BRB H11  H11 H  0 1 N N N N N N -23.600 -9.620  28.509 -6.483 2.333  1.549  H11  A1BRB 41 
A1BRB H12  H12 H  0 1 N N N N N N -24.498 -11.152 28.238 -4.736 2.915  1.442  H12  A1BRB 42 
A1BRB H13  H13 H  0 1 N N N N N N -23.851 -9.029  25.994 -5.060 3.433  -1.020 H13  A1BRB 43 
A1BRB H14  H14 H  0 1 N N N N N N -24.749 -10.561 25.723 -6.807 2.851  -0.913 H14  A1BRB 44 
A1BRB H15  H15 H  0 1 N N N N N N -20.745 -12.450 26.002 -4.850 -1.224 0.428  H15  A1BRB 45 
A1BRB H16  H16 H  0 1 N N N N N N -21.130 -9.818  25.915 -3.528 1.139  -1.262 H16  A1BRB 46 
# 
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 
A1BRB CL29 C28 SING N N 1  
A1BRB N9   C10 DOUB Y N 2  
A1BRB N9   C8  SING Y N 3  
A1BRB C10  C11 SING Y N 4  
A1BRB C8   C7  DOUB Y N 5  
A1BRB C11  N12 DOUB Y N 6  
A1BRB F22  C21 SING N N 7  
A1BRB C6   C4  SING N N 8  
A1BRB C6   C5  SING N N 9  
A1BRB C30  C28 DOUB Y N 10 
A1BRB C30  C24 SING Y N 11 
A1BRB C28  C27 SING Y N 12 
A1BRB C7   N12 SING Y N 13 
A1BRB C7   C4  SING N N 14 
A1BRB C17  N18 DOUB Y N 15 
A1BRB C17  C16 SING Y N 16 
A1BRB N18  C13 SING Y N 17 
A1BRB N3   C4  SING N N 18 
A1BRB N3   C2  SING N N 19 
A1BRB C4   C5  SING N N 20 
A1BRB O19  C16 SING N N 21 
A1BRB O19  C20 SING N N 22 
A1BRB C21  C24 SING N N 23 
A1BRB C21  F23 SING N N 24 
A1BRB C21  C20 SING N N 25 
A1BRB C24  C25 DOUB Y N 26 
A1BRB C27  C26 DOUB Y N 27 
A1BRB C16  N15 DOUB Y N 28 
A1BRB C13  C2  SING N N 29 
A1BRB C13  C14 DOUB Y N 30 
A1BRB C2   O1  DOUB N N 31 
A1BRB C25  C26 SING Y N 32 
A1BRB N15  C14 SING Y N 33 
A1BRB C10  H1  SING N N 34 
A1BRB C11  H2  SING N N 35 
A1BRB C14  H3  SING N N 36 
A1BRB C17  H4  SING N N 37 
A1BRB C20  H5  SING N N 38 
A1BRB C20  H6  SING N N 39 
A1BRB C25  H7  SING N N 40 
A1BRB C26  H8  SING N N 41 
A1BRB C27  H9  SING N N 42 
A1BRB C30  H10 SING N N 43 
A1BRB C5   H11 SING N N 44 
A1BRB C5   H12 SING N N 45 
A1BRB C6   H13 SING N N 46 
A1BRB C6   H14 SING N N 47 
A1BRB C8   H15 SING N N 48 
A1BRB N3   H16 SING N N 49 
# 
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 
A1BRB SMILES           ACDLabs              14.52   "Clc1cccc(c1)C(F)(F)COc1cnc(cn1)C(=O)NC1(CC1)c1cnccn1"                                                                                                
A1BRB InChI            InChI                1.06    "InChI=1S/C20H16ClF2N5O2/c21-14-3-1-2-13(8-14)20(22,23)12-30-17-11-26-15(9-27-17)18(29)28-19(4-5-19)16-10-24-6-7-25-16/h1-3,6-11H,4-5,12H2,(H,28,29)" 
A1BRB InChIKey         InChI                1.06    QMNWVTZDJYYZOV-UHFFFAOYSA-N                                                                                                                           
A1BRB SMILES_CANONICAL CACTVS               3.385   "FC(F)(COc1cnc(cn1)C(=O)NC2(CC2)c3cnccn3)c4cccc(Cl)c4"                                                                                                
A1BRB SMILES           CACTVS               3.385   "FC(F)(COc1cnc(cn1)C(=O)NC2(CC2)c3cnccn3)c4cccc(Cl)c4"                                                                                                
A1BRB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)Cl)C(COc2cnc(cn2)C(=O)NC3(CC3)c4cnccn4)(F)F"                                                                                              
A1BRB SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)Cl)C(COc2cnc(cn2)C(=O)NC3(CC3)c4cnccn4)(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 
A1BRB "SYSTEMATIC NAME" ACDLabs              14.52   "5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-N-[1-(pyrazin-2-yl)cyclopropyl]pyrazine-2-carboxamide"        
A1BRB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[2-(3-chlorophenyl)-2,2-bis(fluoranyl)ethoxy]-~{N}-(1-pyrazin-2-ylcyclopropyl)pyrazine-2-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 
A1BRB "Create component" 2025-01-14 RCSB 
A1BRB "Initial release"  2025-03-05 RCSB 
# 
