data_A1BM0
# 
_chem_comp.id                                    A1BM0 
_chem_comp.name                                  "N-[(8R)-2-chloro-7-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N'-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 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                     2024-12-26 
_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                        432.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BM0 
_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        9MKC 
_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 
A1BM0 N1   N1  N  0 1 Y N N N N N -80.023 -19.332 -39.754 4.417  0.019  -0.073 N1   A1BM0 1  
A1BM0 N3   N2  N  0 1 Y N N N N N -78.209 -20.803 -39.157 3.305  1.745  -1.227 N3   A1BM0 2  
A1BM0 C4   C1  C  0 1 Y N N N N N -79.095 -18.005 -41.097 6.330  0.969  0.490  C4   A1BM0 3  
A1BM0 C5   C2  C  0 1 Y N N N N N -78.090 -18.892 -40.734 5.580  1.903  -0.208 C5   A1BM0 4  
A1BM0 C6   C3  C  0 1 Y N N N N N -78.663 -19.751 -39.860 4.377  1.301  -0.558 C6   A1BM0 5  
A1BM0 C7   C4  C  0 1 Y N N N N N -79.073 -21.401 -38.335 2.269  0.966  -1.434 C7   A1BM0 6  
A1BM0 C8   C5  C  0 1 Y N N N N N -80.446 -21.027 -38.192 2.270  -0.356 -0.952 C8   A1BM0 7  
A1BM0 C10  C6  C  0 1 Y N N N N N -81.834 -23.691 -34.313 -2.409 -1.150 -0.636 C10  A1BM0 8  
A1BM0 C13  C7  C  0 1 Y N N N N N -81.955 -24.968 -31.865 -4.921 -0.389 0.097  C13  A1BM0 9  
A1BM0 C15  C8  C  0 1 Y N N N N N -82.259 -25.777 -28.527 -7.893 1.192  0.920  C15  A1BM0 10 
A1BM0 C17  C9  C  0 1 N N N N N N -83.348 -20.337 -39.620 4.627  -2.945 -0.275 C17  A1BM0 11 
A1BM0 C1   C10 C  0 1 N N N N N N -82.801 -19.020 -37.472 3.425  -2.201 1.785  C1   A1BM0 12 
A1BM0 C2   C11 C  0 1 N N N N N N -82.352 -19.429 -38.886 3.384  -2.228 0.256  C2   A1BM0 13 
A1BM0 C3   C12 C  0 1 Y N N N N N -80.908 -19.965 -38.944 3.355  -0.817 -0.271 C3   A1BM0 14 
A1BM0 N2   N3  N  0 1 Y N N N N N -80.264 -18.224 -40.559 5.645  -0.151 0.577  N2   A1BM0 15 
A1BM0 CL1  CL1 CL 0 0 N N N N N N -78.868 -16.718 -42.155 7.916  1.234  1.145  CL1  A1BM0 16 
A1BM0 N4   N4  N  0 1 N N N N N N -81.321 -21.736 -37.305 1.164  -1.191 -1.171 N4   A1BM0 17 
A1BM0 C9   C13 C  0 1 N N N N N N -80.914 -22.338 -36.172 -0.052 -0.834 -0.712 C9   A1BM0 18 
A1BM0 O1   O1  O  0 1 N N N N N N -79.780 -22.247 -35.722 -0.174 0.163  -0.027 O1   A1BM0 19 
A1BM0 N5   N5  N  0 1 N N N N N N -81.905 -23.040 -35.598 -1.132 -1.583 -1.011 N5   A1BM0 20 
A1BM0 C11  C14 C  0 1 Y N N N N N -80.815 -23.420 -33.368 -2.722 0.208  -0.635 C11  A1BM0 21 
A1BM0 C12  C15 C  0 1 Y N N N N N -80.874 -24.059 -32.118 -4.000 0.589  -0.262 C12  A1BM0 22 
A1BM0 CL2  CL2 CL 0 0 N N N N N N -79.636 -23.752 -30.941 -4.446 2.266  -0.243 CL2  A1BM0 23 
A1BM0 N6   N6  N  0 1 Y N N N N N -82.105 -25.588 -30.577 -6.216 -0.014 0.476  N6   A1BM0 24 
A1BM0 N7   N7  N  0 1 Y N N N N N -82.734 -26.818 -30.432 -7.141 -0.836 0.825  N7   A1BM0 25 
A1BM0 C14  C16 C  0 1 Y N N N N N -82.820 -26.885 -29.134 -8.225 -0.152 1.116  C14  A1BM0 26 
A1BM0 N8   N8  N  0 1 Y N N N N N -81.762 -24.954 -29.400 -6.641 1.199  0.523  N8   A1BM0 27 
A1BM0 N9   N9  N  0 1 Y N N N N N -82.873 -25.265 -32.809 -4.588 -1.669 0.085  N9   A1BM0 28 
A1BM0 C16  C17 C  0 1 Y N N N N N -82.832 -24.610 -33.976 -3.382 -2.069 -0.265 C16  A1BM0 29 
A1BM0 HC5  H1  H  0 1 N N N N N N -77.066 -18.895 -41.077 5.877  2.915  -0.439 HC5  A1BM0 30 
A1BM0 HC7  H2  H  0 1 N N N N N N -78.711 -22.224 -37.737 1.413  1.341  -1.975 HC7  A1BM0 31 
A1BM0 HC15 H3  H  0 0 N N N N N N -82.237 -25.616 -27.459 -8.536 2.048  1.062  HC15 A1BM0 32 
A1BM0 H171 H4  H  0 0 N N N N N N -84.358 -19.908 -39.547 4.648  -3.966 0.106  H171 A1BM0 33 
A1BM0 H173 H5  H  0 0 N N N N N N -83.060 -20.417 -40.678 4.597  -2.964 -1.365 H173 A1BM0 34 
A1BM0 H172 H6  H  0 0 N N N N N N -83.340 -21.337 -39.161 5.520  -2.416 0.055  H172 A1BM0 35 
A1BM0 H11  H7  H  0 1 N N N N N N -82.036 -18.374 -37.017 4.319  -1.671 2.115  H11  A1BM0 36 
A1BM0 H13  H8  H  0 1 N N N N N N -83.754 -18.473 -37.534 2.540  -1.690 2.163  H13  A1BM0 37 
A1BM0 H12  H9  H  0 1 N N N N N N -82.934 -19.921 -36.855 3.446  -3.222 2.166  H12  A1BM0 38 
A1BM0 HC2  H10 H  0 1 N N N N N N -82.334 -18.493 -39.464 2.490  -2.758 -0.074 HC2  A1BM0 39 
A1BM0 HN4  H11 H  0 1 N N N N N N -82.291 -21.786 -37.542 1.274  -2.026 -1.654 HN4  A1BM0 40 
A1BM0 HN5  H12 H  0 1 N N N N N N -82.764 -23.118 -36.104 -1.024 -2.422 -1.486 HN5  A1BM0 41 
A1BM0 HC11 H13 H  0 0 N N N N N N -80.011 -22.738 -33.603 -1.986 0.945  -0.918 HC11 A1BM0 42 
A1BM0 HC14 H14 H  0 0 N N N N N N -83.274 -27.705 -28.598 -9.176 -0.547 1.441  HC14 A1BM0 43 
A1BM0 HC16 H15 H  0 0 N N N N N N -83.613 -24.802 -34.697 -3.147 -3.123 -0.263 HC16 A1BM0 44 
# 
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 
A1BM0 CL1 C4   SING N N 1  
A1BM0 C4  C5   SING Y N 2  
A1BM0 C4  N2   DOUB Y N 3  
A1BM0 C5  C6   DOUB Y N 4  
A1BM0 N2  N1   SING Y N 5  
A1BM0 C6  N1   SING Y N 6  
A1BM0 C6  N3   SING Y N 7  
A1BM0 N1  C3   SING Y N 8  
A1BM0 C17 C2   SING N N 9  
A1BM0 N3  C7   DOUB Y N 10 
A1BM0 C3  C2   SING N N 11 
A1BM0 C3  C8   DOUB Y N 12 
A1BM0 C2  C1   SING N N 13 
A1BM0 C7  C8   SING Y N 14 
A1BM0 C8  N4   SING N N 15 
A1BM0 N4  C9   SING N N 16 
A1BM0 C9  O1   DOUB N N 17 
A1BM0 C9  N5   SING N N 18 
A1BM0 N5  C10  SING N N 19 
A1BM0 C10 C16  DOUB Y N 20 
A1BM0 C10 C11  SING Y N 21 
A1BM0 C16 N9   SING Y N 22 
A1BM0 C11 C12  DOUB Y N 23 
A1BM0 N9  C13  DOUB Y N 24 
A1BM0 C12 C13  SING Y N 25 
A1BM0 C12 CL2  SING N N 26 
A1BM0 C13 N6   SING N N 27 
A1BM0 N6  N7   SING Y N 28 
A1BM0 N6  N8   SING Y N 29 
A1BM0 N7  C14  DOUB Y N 30 
A1BM0 N8  C15  DOUB Y N 31 
A1BM0 C14 C15  SING Y N 32 
A1BM0 C5  HC5  SING N N 33 
A1BM0 C7  HC7  SING N N 34 
A1BM0 C15 HC15 SING N N 35 
A1BM0 C17 H171 SING N N 36 
A1BM0 C17 H173 SING N N 37 
A1BM0 C17 H172 SING N N 38 
A1BM0 C1  H11  SING N N 39 
A1BM0 C1  H13  SING N N 40 
A1BM0 C1  H12  SING N N 41 
A1BM0 C2  HC2  SING N N 42 
A1BM0 N4  HN4  SING N N 43 
A1BM0 N5  HN5  SING N N 44 
A1BM0 C11 HC11 SING N N 45 
A1BM0 C14 HC14 SING N N 46 
A1BM0 C16 HC16 SING N N 47 
# 
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 
A1BM0 SMILES           ACDLabs              14.52   "CC(C)c1n2nc(Cl)cc2ncc1NC(=O)Nc1cnc(c(Cl)c1)n1nccn1"                                                                                         
A1BM0 InChI            InChI                1.06    "InChI=1S/C17H15Cl2N9O/c1-9(2)15-12(8-20-14-6-13(19)26-27(14)15)25-17(29)24-10-5-11(18)16(21-7-10)28-22-3-4-23-28/h3-9H,1-2H3,(H2,24,25,29)" 
A1BM0 InChIKey         InChI                1.06    GSQOTVHUYJQPDR-UHFFFAOYSA-N                                                                                                                  
A1BM0 SMILES_CANONICAL CACTVS               3.385   "CC(C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3"                                                                                         
A1BM0 SMILES           CACTVS               3.385   "CC(C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3"                                                                                         
A1BM0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)n4nccn4)Cl"                                                                                       
A1BM0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)n4nccn4)Cl"                                                                                       
# 
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 
A1BM0 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(8R)-2-chloro-7-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N'-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]urea" 
A1BM0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-(2-chloranyl-7-propan-2-yl-pyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BM0 "Create component" 2024-12-26 RCSB 
A1BM0 "Initial release"  2025-10-29 RCSB 
# 
