data_A1BM2
# 
_chem_comp.id                                    A1BM2 
_chem_comp.name                                  "(4S)-2-tert-butylimidazo[1,2-a]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-27 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        175.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BM2 
_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        7HTY 
_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 
A1BM2 N1  N1  N 0 1 Y N N N N N -13.846 -17.527 50.781 -1.115 -0.696 0.002  N1  A1BM2 1  
A1BM2 N3  N2  N 0 1 Y N N N N N -15.914 -17.128 50.038 0.166  1.067  0.003  N3  A1BM2 2  
A1BM2 C4  C1  C 0 1 N N N N N N -15.242 -13.485 50.855 2.959  1.410  0.378  C4  A1BM2 3  
A1BM2 C5  C2  C 0 1 Y N N N N N -15.324 -15.931 50.408 0.960  -0.008 0.002  C5  A1BM2 4  
A1BM2 C6  C3  C 0 1 Y N N N N N -14.041 -16.164 50.814 0.187  -1.115 -0.001 C6  A1BM2 5  
A1BM2 C7  C4  C 0 1 Y N N N N N -12.761 -18.325 51.036 -2.304 -1.367 0.001  C7  A1BM2 6  
A1BM2 C8  C5  C 0 1 Y N N N N N -12.881 -19.657 50.843 -3.460 -0.659 -0.001 C8  A1BM2 7  
A1BM2 C10 C6  C 0 1 Y N N N N N -15.024 -18.092 50.272 -1.100 0.675  0.001  C10 A1BM2 8  
A1BM2 C1  C7  C 0 1 N N N N N N -17.440 -14.665 50.823 2.979  -0.349 -1.396 C1  A1BM2 9  
A1BM2 C2  C8  C 0 1 N N N N N N -16.042 -14.613 50.204 2.467  0.012  -0.000 C2  A1BM2 10 
A1BM2 C3  C9  C 0 1 N N N N N N -16.178 -14.335 48.706 2.993  -1.006 1.014  C3  A1BM2 11 
A1BM2 C9  C10 C 0 1 Y N N N N N -14.106 -20.166 50.395 -3.407 0.742  -0.002 C9  A1BM2 12 
A1BM2 N2  N3  N 0 1 Y N N N N N -15.144 -19.419 50.069 -2.251 1.363  -0.001 N2  A1BM2 13 
A1BM2 H8  H1  H 0 1 N N N N N N -14.236 -13.445 50.412 2.585  2.135  -0.345 H8  A1BM2 14 
A1BM2 H7  H2  H 0 1 N N N N N N -15.755 -12.527 50.686 2.594  1.667  1.373  H7  A1BM2 15 
A1BM2 H9  H3  H 0 1 N N N N N N -15.159 -13.671 51.936 4.049  1.425  0.376  H9  A1BM2 16 
A1BM2 H10 H4  H 0 1 N N N N N N -13.315 -15.419 51.106 0.532  -2.139 -0.005 H10 A1BM2 17 
A1BM2 H11 H5  H 0 1 N N N N N N -11.831 -17.899 51.383 -2.323 -2.447 0.002  H11 A1BM2 18 
A1BM2 H12 H6  H 0 1 N N N N N N -12.047 -20.317 51.031 -4.412 -1.169 -0.002 H12 A1BM2 19 
A1BM2 H1  H7  H 0 1 N N N N N N -17.357 -14.865 51.902 2.629  -1.345 -1.666 H1  A1BM2 20 
A1BM2 H3  H8  H 0 1 N N N N N N -17.946 -13.701 50.667 2.605  0.376  -2.119 H3  A1BM2 21 
A1BM2 H2  H9  H 0 1 N N N N N N -18.023 -15.467 50.346 4.069  -0.334 -1.398 H2  A1BM2 22 
A1BM2 H5  H10 H 0 1 N N N N N N -15.179 -14.295 48.248 4.082  -0.991 1.012  H5  A1BM2 23 
A1BM2 H6  H11 H 0 1 N N N N N N -16.765 -15.138 48.236 2.628  -0.749 2.009  H6  A1BM2 24 
A1BM2 H4  H12 H 0 1 N N N N N N -16.689 -13.372 48.557 2.642  -2.002 0.744  H4  A1BM2 25 
A1BM2 H13 H13 H 0 1 N N N N N N -14.208 -21.238 50.311 -4.323 1.314  -0.004 H13 A1BM2 26 
# 
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 
A1BM2 C1  C2  SING N N 1  
A1BM2 C2  C3  SING N N 2  
A1BM2 C2  C4  SING N N 3  
A1BM2 C2  C5  SING N N 4  
A1BM2 C5  C6  DOUB Y N 5  
A1BM2 C6  N1  SING Y N 6  
A1BM2 N1  C7  SING Y N 7  
A1BM2 C7  C8  DOUB Y N 8  
A1BM2 C8  C9  SING Y N 9  
A1BM2 C9  N2  DOUB Y N 10 
A1BM2 N2  C10 SING Y N 11 
A1BM2 C10 N3  DOUB Y N 12 
A1BM2 C5  N3  SING Y N 13 
A1BM2 N1  C10 SING Y N 14 
A1BM2 C4  H8  SING N N 15 
A1BM2 C4  H7  SING N N 16 
A1BM2 C4  H9  SING N N 17 
A1BM2 C6  H10 SING N N 18 
A1BM2 C7  H11 SING N N 19 
A1BM2 C8  H12 SING N N 20 
A1BM2 C1  H1  SING N N 21 
A1BM2 C1  H3  SING N N 22 
A1BM2 C1  H2  SING N N 23 
A1BM2 C3  H5  SING N N 24 
A1BM2 C3  H6  SING N N 25 
A1BM2 C3  H4  SING N N 26 
A1BM2 C9  H13 SING N N 27 
# 
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 
A1BM2 SMILES           ACDLabs              14.52   "CC(C)(C)c1cn2cccnc2n1"                                             
A1BM2 InChI            InChI                1.06    "InChI=1S/C10H13N3/c1-10(2,3)8-7-13-6-4-5-11-9(13)12-8/h4-7H,1-3H3" 
A1BM2 InChIKey         InChI                1.06    QCKNMBVCXLZFHY-UHFFFAOYSA-N                                         
A1BM2 SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)c1cn2cccnc2n1"                                             
A1BM2 SMILES           CACTVS               3.385   "CC(C)(C)c1cn2cccnc2n1"                                             
A1BM2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)c1cn2cccnc2n1"                                             
A1BM2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)c1cn2cccnc2n1"                                             
# 
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 
A1BM2 "SYSTEMATIC NAME" ACDLabs              14.52   "(4S)-2-tert-butylimidazo[1,2-a]pyrimidine" 
A1BM2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-~{tert}-butylimidazo[1,2-a]pyrimidine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BM2 "Create component" 2024-12-27 RCSB 
A1BM2 "Initial release"  2025-08-13 RCSB 
# 
