data_A1BMY
# 
_chem_comp.id                                    A1BMY 
_chem_comp.name                                  "(8R,9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8-methyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H12 Cl2 F3 N9 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-24 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        498.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMY 
_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        9MKE 
_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 
A1BMY N1   N1  N  0 1 N N N N N N -82.728 -23.078 -35.930 -1.192 -0.059 -0.148 N1   A1BMY 1  
A1BMY N3   N2  N  0 1 Y N N N N N -83.068 -25.668 -30.985 -6.709 -0.174 0.119  N3   A1BMY 2  
A1BMY C4   C1  C  0 1 Y N N N N N -82.717 -23.737 -34.664 -2.591 -0.052 -0.089 C4   A1BMY 3  
A1BMY C5   C2  C  0 1 Y N N N N N -83.785 -24.579 -34.332 -3.288 -1.217 0.203  C5   A1BMY 4  
A1BMY C6   C3  C  0 1 Y N N N N N -82.908 -25.041 -32.250 -5.312 -0.122 0.046  C6   A1BMY 5  
A1BMY C7   C4  C  0 1 Y N N N N N -83.752 -27.005 -29.574 -8.666 -0.932 0.365  C7   A1BMY 6  
A1BMY C8   C5  C  0 1 Y N N N N N -83.325 -25.848 -28.953 -8.733 0.432  0.066  C8   A1BMY 7  
A1BMY C10  C6  C  0 1 Y N N N N N -81.681 -23.551 -33.726 -3.302 1.125  -0.315 C10  A1BMY 8  
A1BMY C13  C7  C  0 1 Y N N N N N -80.230 -18.106 -41.308 5.655  2.059  0.178  C13  A1BMY 9  
A1BMY C15  C8  C  0 1 Y N N N N N -79.591 -19.841 -40.174 3.418  2.073  0.062  C15  A1BMY 10 
A1BMY C17  C9  C  0 1 N N N N N N -84.059 -19.953 -40.031 3.819  -2.025 1.803  C17  A1BMY 11 
A1BMY CL1  CL1 CL 0 0 N N N N N N -80.167 -16.782 -42.347 7.308  2.590  0.211  CL1  A1BMY 12 
A1BMY N7   N3  N  0 1 Y N N N N N -81.378 -18.440 -40.681 5.250  0.813  0.295  N7   A1BMY 13 
A1BMY C14  C10 C  0 1 Y N N N N N -79.099 -18.951 -41.032 4.548  2.881  0.031  C14  A1BMY 14 
A1BMY N6   N4  N  0 1 Y N N N N N -80.913 -19.521 -39.994 3.853  0.784  0.227  N6   A1BMY 15 
A1BMY C12  C11 C  0 1 Y N N N N N -81.615 -20.300 -39.136 2.946  -0.236 0.294  C12  A1BMY 16 
A1BMY C1   C12 C  0 1 N N R N N N -83.101 -20.040 -38.827 3.133  -1.725 0.468  C1   A1BMY 17 
A1BMY C    C13 C  0 1 N N N N N N -83.262 -18.868 -37.826 3.949  -2.301 -0.692 C    A1BMY 18 
A1BMY F2   F1  F  0 1 N N N N N N -82.531 -19.079 -36.728 3.297  -2.031 -1.899 F2   A1BMY 19 
A1BMY F1   F2  F  0 1 N N N N N N -82.881 -17.701 -38.335 5.219  -1.714 -0.705 F1   A1BMY 20 
A1BMY F    F3  F  0 1 N N N N N N -84.538 -18.800 -37.443 4.076  -3.685 -0.530 F    A1BMY 21 
A1BMY N8   N5  N  0 1 Y N N N N N -79.012 -20.907 -39.517 2.109  2.338  -0.034 N8   A1BMY 22 
A1BMY C16  C14 C  0 1 Y N N N N N -79.773 -21.587 -38.662 1.218  1.380  0.027  C16  A1BMY 23 
A1BMY C11  C15 C  0 1 Y N N N N N -81.109 -21.272 -38.482 1.621  0.035  0.196  C11  A1BMY 24 
A1BMY N    N6  N  0 1 N N N N N N -82.002 -21.869 -37.669 0.838  -1.125 0.285  N    A1BMY 25 
A1BMY C2   C16 C  0 1 N N N N N N -83.391 -21.413 -37.961 1.705  -2.296 0.459  C2   A1BMY 26 
A1BMY C3   C17 C  0 1 N N N N N N -81.670 -22.520 -36.527 -0.507 -1.159 0.221  C3   A1BMY 27 
A1BMY O    O1  O  0 1 N N N N N N -80.521 -22.601 -36.104 -1.104 -2.183 0.496  O    A1BMY 28 
A1BMY C9   C18 C  0 1 Y N N N N N -81.777 -24.203 -32.494 -4.684 1.084  -0.246 C9   A1BMY 29 
A1BMY CL   CL2 CL 0 0 N N N N N N -80.522 -23.997 -31.317 -5.621 2.520  -0.520 CL   A1BMY 30 
A1BMY N2   N7  N  0 1 Y N N N N N -83.865 -25.252 -33.181 -4.605 -1.219 0.261  N2   A1BMY 31 
A1BMY N5   N8  N  0 1 Y N N N N N -82.839 -24.999 -29.802 -7.489 0.831  -0.072 N5   A1BMY 32 
A1BMY N4   N9  N  0 1 Y N N N N N -83.606 -26.939 -30.863 -7.388 -1.234 0.381  N4   A1BMY 33 
A1BMY HN1  H1  H  0 1 N N N N N N -83.603 -23.029 -36.412 -0.717 0.727  -0.459 HN1  A1BMY 34 
A1BMY HC5  H2  H  0 1 N N N N N N -84.588 -24.691 -35.045 -2.745 -2.133 0.383  HC5  A1BMY 35 
A1BMY HC7  H3  H  0 1 N N N N N N -84.157 -27.859 -29.052 -9.496 -1.599 0.547  HC7  A1BMY 36 
A1BMY HC8  H4  H  0 1 N N N N N N -83.388 -25.672 -27.889 -9.624 1.034  -0.032 HC8  A1BMY 37 
A1BMY HC10 H5  H  0 0 N N N N N N -80.834 -22.920 -33.954 -2.786 2.047  -0.540 HC10 A1BMY 38 
A1BMY H173 H6  H  0 0 N N N N N N -85.082 -19.766 -39.673 3.205  -1.646 2.620  H173 A1BMY 39 
A1BMY H172 H7  H  0 0 N N N N N N -83.745 -19.131 -40.691 3.946  -3.102 1.912  H172 A1BMY 40 
A1BMY H171 H8  H  0 0 N N N N N N -84.034 -20.901 -40.589 4.795  -1.540 1.826  H171 A1BMY 41 
A1BMY HC14 H9  H  0 0 N N N N N N -78.096 -18.880 -41.425 4.561  3.954  -0.086 HC14 A1BMY 42 
A1BMY HC16 H10 H  0 0 N N N N N N -79.340 -22.400 -38.098 0.168  1.619  -0.053 HC16 A1BMY 43 
A1BMY H21  H11 H  0 1 N N N N N N -83.947 -21.197 -37.037 1.578  -2.989 -0.373 H21  A1BMY 44 
A1BMY H22  H12 H  0 0 N N N N N N -83.943 -22.156 -38.556 1.487  -2.792 1.405  H2_2 A1BMY 45 
# 
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 
A1BMY CL1 C13  SING N N 1  
A1BMY C13 C14  SING Y N 2  
A1BMY C13 N7   DOUB Y N 3  
A1BMY C14 C15  DOUB Y N 4  
A1BMY N7  N6   SING Y N 5  
A1BMY C15 N6   SING Y N 6  
A1BMY C15 N8   SING Y N 7  
A1BMY C17 C1   SING N N 8  
A1BMY N6  C12  SING Y N 9  
A1BMY N8  C16  DOUB Y N 10 
A1BMY C12 C1   SING N N 11 
A1BMY C12 C11  DOUB Y N 12 
A1BMY C1  C2   SING N N 13 
A1BMY C1  C    SING N N 14 
A1BMY C16 C11  SING Y N 15 
A1BMY C11 N    SING N N 16 
A1BMY F1  C    SING N N 17 
A1BMY C2  N    SING N N 18 
A1BMY C   F    SING N N 19 
A1BMY C   F2   SING N N 20 
A1BMY N   C3   SING N N 21 
A1BMY C3  O    DOUB N N 22 
A1BMY C3  N1   SING N N 23 
A1BMY N1  C4   SING N N 24 
A1BMY C4  C5   DOUB Y N 25 
A1BMY C4  C10  SING Y N 26 
A1BMY C5  N2   SING Y N 27 
A1BMY C10 C9   DOUB Y N 28 
A1BMY N2  C6   DOUB Y N 29 
A1BMY C9  C6   SING Y N 30 
A1BMY C9  CL   SING N N 31 
A1BMY C6  N3   SING N N 32 
A1BMY N3  N4   SING Y N 33 
A1BMY N3  N5   SING Y N 34 
A1BMY N4  C7   DOUB Y N 35 
A1BMY N5  C8   DOUB Y N 36 
A1BMY C7  C8   SING Y N 37 
A1BMY N1  HN1  SING N N 38 
A1BMY C5  HC5  SING N N 39 
A1BMY C7  HC7  SING N N 40 
A1BMY C8  HC8  SING N N 41 
A1BMY C10 HC10 SING N N 42 
A1BMY C17 H173 SING N N 43 
A1BMY C17 H172 SING N N 44 
A1BMY C17 H171 SING N N 45 
A1BMY C14 HC14 SING N N 46 
A1BMY C16 HC16 SING N N 47 
A1BMY C2  H21  SING N N 48 
A1BMY C2  H22  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 
A1BMY SMILES           ACDLabs              14.52   "FC(F)(F)C1(C)CN(c2cnc3cc(Cl)nn3c21)C(=O)Nc1cnc(c(Cl)c1)n1nccn1"                                                                                                      
A1BMY InChI            InChI                1.06    "InChI=1S/C18H12Cl2F3N9O/c1-17(18(21,22)23)8-30(11-7-24-13-5-12(20)29-31(13)14(11)17)16(33)28-9-4-10(19)15(25-6-9)32-26-2-3-27-32/h2-7H,8H2,1H3,(H,28,33)/t17-/m1/s1" 
A1BMY InChIKey         InChI                1.06    LWFJAKMDGYYQHE-QGZVFWFLSA-N                                                                                                                                           
A1BMY SMILES_CANONICAL CACTVS               3.385   "C[C@]1(CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14)C(F)(F)F"                                                                                                   
A1BMY SMILES           CACTVS               3.385   "C[C]1(CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14)C(F)(F)F"                                                                                                    
A1BMY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@]1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C(F)(F)F"                                                                                                 
A1BMY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C(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 
A1BMY "SYSTEMATIC NAME" ACDLabs              14.52   "(8R,9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8-methyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide"                    
A1BMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-11-chloranyl-~{N}-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),7,9,11-tetraene-5-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 
A1BMY "Create component" 2024-12-24 RCSB 
A1BMY "Initial release"  2025-10-29 RCSB 
# 
