data_A1AXU
# 
_chem_comp.id                                    A1AXU 
_chem_comp.name                                  "5-bromo-2-(1H-pyrazol-1-yl)pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Br N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        225.045 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXU 
_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        7HBQ 
_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 
A1AXU C1  C1  C  0 1 Y N N N N N 6.235 30.669 23.548 -1.360 -0.001 0.004  C1  A1AXU 1  
A1AXU C2  C2  C  0 1 Y N N N N N 5.356 31.566 24.115 -0.655 -1.196 0.005  C2  A1AXU 2  
A1AXU C3  C3  C  0 1 Y N N N N N 7.092 32.888 24.672 1.317  -0.011 0.000  C3  A1AXU 3  
A1AXU C4  C4  C  0 1 Y N N N N N 8.818 34.542 25.316 3.509  -1.117 -0.001 C4  A1AXU 4  
A1AXU C5  C5  C  0 1 Y N N N N N 8.784 35.690 26.028 4.793  -0.693 -0.004 C5  A1AXU 5  
A1AXU C6  C6  C  0 1 Y N N N N N 7.453 35.854 26.412 4.785  0.707  -0.001 C6  A1AXU 6  
A1AXU C7  C7  C  0 1 Y N N N N N 7.579 30.972 23.592 -0.646 1.188  0.001  C7  A1AXU 7  
A1AXU N1  N1  N  0 1 Y N N N N N 5.781 32.692 24.690 0.667  -1.164 0.003  N1  A1AXU 8  
A1AXU N2  N2  N  0 1 Y N N N N N 7.541 34.070 25.288 2.712  -0.016 -0.002 N2  A1AXU 9  
A1AXU N3  N3  N  0 1 Y N N N N N 6.681 34.877 25.975 3.542  1.113  0.004  N3  A1AXU 10 
A1AXU N4  N4  N  0 1 Y N N N N N 8.024 32.094 24.161 0.676  1.147  -0.001 N4  A1AXU 11 
A1AXU BR1 BR1 BR 0 0 N N N N N N 5.616 29.081 22.743 -3.251 0.006  -0.001 BR1 A1AXU 12 
A1AXU H1  H1  H  0 1 N N N N N N 4.298 31.352 24.093 -1.179 -2.140 0.007  H1  A1AXU 13 
A1AXU H2  H2  H  0 1 N N N N N N 9.686 34.089 24.860 3.177  -2.145 -0.003 H2  A1AXU 14 
A1AXU H3  H3  H  0 1 N N N N N N 9.614 36.344 26.253 5.670  -1.323 -0.009 H3  A1AXU 15 
A1AXU H4  H4  H  0 1 N N N N N N 7.095 36.686 27.000 5.657  1.344  -0.002 H4  A1AXU 16 
A1AXU H5  H5  H  0 1 N N N N N N 8.289 30.285 23.156 -1.163 2.136  -0.000 H5  A1AXU 17 
# 
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 
A1AXU BR1 C1 SING N N 1  
A1AXU C1  C2 DOUB Y N 2  
A1AXU C2  N1 SING Y N 3  
A1AXU N1  C3 DOUB Y N 4  
A1AXU C3  N2 SING N N 5  
A1AXU N2  C4 SING Y N 6  
A1AXU C4  C5 DOUB Y N 7  
A1AXU C5  C6 SING Y N 8  
A1AXU C6  N3 DOUB Y N 9  
A1AXU C3  N4 SING Y N 10 
A1AXU N4  C7 DOUB Y N 11 
A1AXU C1  C7 SING Y N 12 
A1AXU N2  N3 SING Y N 13 
A1AXU C2  H1 SING N N 14 
A1AXU C4  H2 SING N N 15 
A1AXU C5  H3 SING N N 16 
A1AXU C6  H4 SING N N 17 
A1AXU C7  H5 SING N N 18 
# 
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 
A1AXU SMILES           ACDLabs              12.01 "Brc1cnc(nc1)n1cccn1"                                      
A1AXU InChI            InChI                1.06  "InChI=1S/C7H5BrN4/c8-6-4-9-7(10-5-6)12-3-1-2-11-12/h1-5H" 
A1AXU InChIKey         InChI                1.06  XQBZYQWGCLJVAF-UHFFFAOYSA-N                                
A1AXU SMILES_CANONICAL CACTVS               3.385 "Brc1cnc(nc1)n2cccn2"                                      
A1AXU SMILES           CACTVS               3.385 "Brc1cnc(nc1)n2cccn2"                                      
A1AXU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnn(c1)c2ncc(cn2)Br"                                    
A1AXU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnn(c1)c2ncc(cn2)Br"                                    
# 
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 
A1AXU "SYSTEMATIC NAME" ACDLabs              12.01 "5-bromo-2-(1H-pyrazol-1-yl)pyrimidine" 
A1AXU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 5-bromanyl-2-pyrazol-1-yl-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 
A1AXU "Create component" 2024-07-11 RCSB 
A1AXU "Initial release"  2025-03-26 RCSB 
# 
