data_A1BMX
# 
_chem_comp.id                                    A1BMX 
_chem_comp.name                                  "(9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8,8-dimethyl-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 H15 Cl2 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                        444.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMX 
_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        9MKD 
_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 
A1BMX N1   N1  N  0 1 N N N N N N -81.425 -21.878 -37.164 1.248  1.471  0.171  N1   A1BMX 1  
A1BMX N3   N2  N  0 1 Y N N N N N -83.368 -25.333 -32.768 -4.188 1.207  -0.517 N3   A1BMX 2  
A1BMX C4   C1  C  0 1 N N N N N N -82.801 -21.403 -37.457 2.024  2.711  0.280  C4   A1BMX 3  
A1BMX C5   C2  C  0 1 N N N N N N -81.101 -22.557 -36.032 -0.097 1.395  0.177  C5   A1BMX 4  
A1BMX C6   C3  C  0 1 Y N N N N N -82.183 -23.795 -34.194 -2.107 0.167  -0.164 C6   A1BMX 5  
A1BMX C7   C4  C  0 1 Y N N N N N -83.264 -24.625 -33.897 -2.871 1.271  -0.514 C7   A1BMX 6  
A1BMX C8   C5  C  0 1 Y N N N N N -82.421 -25.170 -31.819 -4.831 0.098  -0.189 C8   A1BMX 7  
A1BMX C10  C6  C  0 1 Y N N N N N -83.272 -27.240 -29.218 -8.231 0.720  -0.436 C10  A1BMX 8  
A1BMX C13  C7  C  0 1 Y N N N N N -80.520 -21.336 -38.012 2.118  0.377  0.053  C13  A1BMX 9  
A1BMX C15  C8  C  0 1 Y N N N N N -79.634 -18.293 -40.951 6.298  -1.313 -0.154 C15  A1BMX 10 
A1BMX C17  C9  C  0 1 Y N N N N N -78.998 -19.978 -39.753 4.065  -1.511 -0.150 C17  A1BMX 11 
A1BMX C1   C10 C  0 1 N N N N N N -82.787 -18.829 -37.832 4.220  2.639  1.514  C1   A1BMX 12 
A1BMX C2   C11 C  0 1 N N N N N N -82.534 -20.186 -38.520 3.493  2.258  0.223  C2   A1BMX 13 
A1BMX C3   C12 C  0 1 N N N N N N -83.447 -20.393 -39.744 4.196  2.878  -0.987 C3   A1BMX 14 
A1BMX O1   O1  O  0 1 N N N N N N -79.955 -22.684 -35.613 -0.759 2.365  0.492  O1   A1BMX 15 
A1BMX N2   N3  N  0 1 N N N N N N -82.181 -23.094 -35.441 -0.709 0.244  -0.164 N2   A1BMX 16 
A1BMX N4   N4  N  0 1 Y N N N N N -82.609 -25.839 -30.575 -6.230 0.079  -0.207 N4   A1BMX 17 
A1BMX N5   N5  N  0 1 Y N N N N N -82.361 -25.227 -29.365 -6.951 -0.942 0.099  N5   A1BMX 18 
A1BMX C9   C13 C  0 1 Y N N N N N -82.819 -26.123 -28.548 -8.218 -0.617 -0.027 C9   A1BMX 19 
A1BMX N6   N6  N  0 1 Y N N N N N -83.168 -27.103 -30.507 -6.971 1.081  -0.525 N6   A1BMX 20 
A1BMX C11  C14 C  0 1 Y N N N N N -81.266 -24.350 -32.027 -4.132 -1.049 0.173  C11  A1BMX 21 
A1BMX CL1  CL1 CL 0 0 N N N N N N -80.016 -24.214 -30.829 -4.985 -2.499 0.601  CL1  A1BMX 22 
A1BMX C12  C15 C  0 1 Y N N N N N -81.146 -23.661 -33.242 -2.748 -1.019 0.187  C12  A1BMX 23 
A1BMX C14  C16 C  0 1 Y N N N N N -81.041 -20.426 -38.750 3.419  0.756  0.077  C14  A1BMX 24 
A1BMX N7   N7  N  0 1 Y N N N N N -80.324 -19.692 -39.633 4.402  -0.188 -0.025 N7   A1BMX 25 
A1BMX N8   N8  N  0 1 Y N N N N N -80.796 -18.652 -40.375 5.799  -0.102 -0.031 N8   A1BMX 26 
A1BMX CL2  CL2 CL 0 0 N N N N N N -79.560 -16.962 -41.974 7.987  -1.707 -0.210 CL2  A1BMX 27 
A1BMX C16  C17 C  0 1 Y N N N N N -78.494 -19.103 -40.618 5.254  -2.225 -0.232 C16  A1BMX 28 
A1BMX N9   N9  N  0 1 Y N N N N N -78.417 -21.006 -39.034 2.779  -1.882 -0.180 N9   A1BMX 29 
A1BMX C18  C18 C  0 1 Y N N N N N -79.181 -21.640 -38.148 1.818  -0.999 -0.082 C18  A1BMX 30 
A1BMX H41  H1  H  0 1 N N N N N N -83.297 -21.035 -36.547 1.798  3.375  -0.554 H41  A1BMX 31 
A1BMX H42  H2  H  0 1 N N N N N N -83.409 -22.200 -37.909 1.815  3.208  1.228  H42  A1BMX 32 
A1BMX HC7  H3  H  0 1 N N N N N N -84.062 -24.700 -34.620 -2.382 2.194  -0.788 HC7  A1BMX 33 
A1BMX HC10 H4  H  0 0 N N N N N N -83.665 -28.121 -28.732 -9.099 1.329  -0.641 HC10 A1BMX 34 
A1BMX H12  H5  H  0 1 N N N N N N -82.116 -18.725 -36.967 3.718  2.177  2.364  H12  A1BMX 35 
A1BMX H11  H6  H  0 1 N N N N N N -82.594 -18.015 -38.546 5.251  2.288  1.467  H11  A1BMX 36 
A1BMX H13  H7  H  0 1 N N N N N N -83.832 -18.779 -37.493 4.210  3.722  1.631  H13  A1BMX 37 
A1BMX H33  H8  H  0 1 N N N N N N -84.491 -20.194 -39.461 5.218  2.503  -1.044 H33  A1BMX 38 
A1BMX H32  H9  H  0 1 N N N N N N -83.146 -19.703 -40.546 3.659  2.608  -1.897 H32  A1BMX 39 
A1BMX H31  H10 H  0 1 N N N N N N -83.355 -21.430 -40.099 4.211  3.962  -0.883 H31  A1BMX 40 
A1BMX HN2  H11 H  0 1 N N N N N N -83.057 -22.995 -35.912 -0.180 -0.532 -0.410 HN2  A1BMX 41 
A1BMX HC9  H12 H  0 1 N N N N N N -82.843 -26.009 -27.474 -9.073 -1.252 0.149  HC9  A1BMX 42 
A1BMX HC12 H13 H  0 0 N N N N N N -80.284 -23.044 -33.446 -2.179 -1.894 0.464  HC12 A1BMX 43 
A1BMX HC16 H14 H  0 0 N N N N N N -77.480 -19.021 -40.980 5.350  -3.295 -0.337 HC16 A1BMX 44 
A1BMX HC18 H15 H  0 0 N N N N N N -78.745 -22.406 -37.524 0.788  -1.323 -0.108 HC18 A1BMX 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 
A1BMX CL2 C15  SING N N 1  
A1BMX C15 C16  SING Y N 2  
A1BMX C15 N8   DOUB Y N 3  
A1BMX C16 C17  DOUB Y N 4  
A1BMX N8  N7   SING Y N 5  
A1BMX C17 N7   SING Y N 6  
A1BMX C17 N9   SING Y N 7  
A1BMX C3  C2   SING N N 8  
A1BMX N7  C14  SING Y N 9  
A1BMX N9  C18  DOUB Y N 10 
A1BMX C14 C2   SING N N 11 
A1BMX C14 C13  DOUB Y N 12 
A1BMX C2  C1   SING N N 13 
A1BMX C2  C4   SING N N 14 
A1BMX C18 C13  SING Y N 15 
A1BMX C13 N1   SING N N 16 
A1BMX C4  N1   SING N N 17 
A1BMX N1  C5   SING N N 18 
A1BMX C5  O1   DOUB N N 19 
A1BMX C5  N2   SING N N 20 
A1BMX N2  C6   SING N N 21 
A1BMX C6  C7   DOUB Y N 22 
A1BMX C6  C12  SING Y N 23 
A1BMX C7  N3   SING Y N 24 
A1BMX C12 C11  DOUB Y N 25 
A1BMX N3  C8   DOUB Y N 26 
A1BMX C11 C8   SING Y N 27 
A1BMX C11 CL1  SING N N 28 
A1BMX C8  N4   SING N N 29 
A1BMX N4  N6   SING Y N 30 
A1BMX N4  N5   SING Y N 31 
A1BMX N6  C10  DOUB Y N 32 
A1BMX N5  C9   DOUB Y N 33 
A1BMX C10 C9   SING Y N 34 
A1BMX C4  H41  SING N N 35 
A1BMX C4  H42  SING N N 36 
A1BMX C7  HC7  SING N N 37 
A1BMX C10 HC10 SING N N 38 
A1BMX C1  H12  SING N N 39 
A1BMX C1  H11  SING N N 40 
A1BMX C1  H13  SING N N 41 
A1BMX C3  H33  SING N N 42 
A1BMX C3  H32  SING N N 43 
A1BMX C3  H31  SING N N 44 
A1BMX N2  HN2  SING N N 45 
A1BMX C9  HC9  SING N N 46 
A1BMX C12 HC12 SING N N 47 
A1BMX C16 HC16 SING N N 48 
A1BMX C18 HC18 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 
A1BMX SMILES           ACDLabs              14.52   "Clc1cc2ncc3c(n2n1)C(C)(C)CN3C(=O)Nc1cnc(c(Cl)c1)n1nccn1"                                                                                          
A1BMX InChI            InChI                1.06    "InChI=1S/C18H15Cl2N9O/c1-18(2)9-27(12-8-21-14-6-13(20)26-28(14)15(12)18)17(30)25-10-5-11(19)16(22-7-10)29-23-3-4-24-29/h3-8H,9H2,1-2H3,(H,25,30)" 
A1BMX InChIKey         InChI                1.06    FUOQPKPHPXKUJT-UHFFFAOYSA-N                                                                                                                        
A1BMX SMILES_CANONICAL CACTVS               3.385   "CC1(C)CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14"                                                                                          
A1BMX SMILES           CACTVS               3.385   "CC1(C)CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14"                                                                                          
A1BMX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C"                                                                                        
A1BMX SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C"                                                                                        
# 
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 
A1BMX "SYSTEMATIC NAME" ACDLabs              14.52   "(9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8,8-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide"               
A1BMX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "11-chloranyl-~{N}-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]-3,3-dimethyl-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 
A1BMX "Create component" 2024-12-24 RCSB 
A1BMX "Initial release"  2025-10-29 RCSB 
# 
