data_A1IHU
# 
_chem_comp.id                                    A1IHU 
_chem_comp.name                                  4-bromanyl-2-methyl-pyrazol-3-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 Br N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        176.015 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHU 
_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        9G07 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IHU CAA  C1  C  0 1 N N N N N N 3.595 9.626  6.319 3.550  0.451  -0.005 CAA  A1IHU 1  
A1IHU NAB  N1  N  0 1 Y N N N N N 5.016 9.760  6.577 2.205  -0.130 -0.002 NAB  A1IHU 2  
A1IHU NAF  N2  N  0 1 Y N N N N N 5.874 10.209 5.528 1.897  -1.497 0.003  NAF  A1IHU 3  
A1IHU CAE  C2  C  0 1 Y N N N N N 7.108 10.201 6.053 0.595  -1.627 0.003  CAE  A1IHU 4  
A1IHU CAD  C3  C  0 1 Y N N N N N 7.002 9.843  7.349 0.023  -0.352 -0.001 CAD  A1IHU 5  
A1IHU BRAG BR1 BR 0 0 N N N N N N 8.601 9.718  8.421 -1.827 0.038  -0.001 BRAG A1IHU 6  
A1IHU CAC  C4  C  0 1 Y N N N N N 5.741 9.573  7.747 1.035  0.559  0.002  CAC  A1IHU 7  
A1IHU NAH  N3  N  0 1 N N N N N N 5.211 9.178  8.949 0.896  1.945  0.005  NAH  A1IHU 8  
A1IHU H1   H1  H  0 1 N N N N N N 3.382 9.912  5.278 3.886  0.594  1.022  H1   A1IHU 9  
A1IHU H2   H2  H  0 1 N N N N N N 3.290 8.582  6.482 4.235  -0.221 -0.521 H2   A1IHU 10 
A1IHU H3   H3  H  0 1 N N N N N N 3.035 10.282 7.001 3.529  1.413  -0.517 H3   A1IHU 11 
A1IHU H4   H4  H  0 1 N N N N N N 8.023 10.439 5.531 0.054  -2.562 0.006  H4   A1IHU 12 
A1IHU H5   H5  H  0 1 N N N N N N 5.940 9.118  9.631 1.683  2.512  0.004  H5   A1IHU 13 
A1IHU H6   H6  H  0 1 N N N N N N 4.529 9.845  9.248 0.011  2.344  0.007  H6   A1IHU 14 
# 
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 
A1IHU NAF CAE  DOUB Y N 1  
A1IHU NAF NAB  SING Y N 2  
A1IHU CAE CAD  SING Y N 3  
A1IHU CAA NAB  SING N N 4  
A1IHU NAB CAC  SING Y N 5  
A1IHU CAD CAC  DOUB Y N 6  
A1IHU CAD BRAG SING N N 7  
A1IHU CAC NAH  SING N N 8  
A1IHU CAA H1   SING N N 9  
A1IHU CAA H2   SING N N 10 
A1IHU CAA H3   SING N N 11 
A1IHU CAE H4   SING N N 12 
A1IHU NAH H5   SING N N 13 
A1IHU NAH H6   SING N N 14 
# 
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 
A1IHU InChI            InChI                1.06  "InChI=1S/C4H6BrN3/c1-8-4(6)3(5)2-7-8/h2H,6H2,1H3" 
A1IHU InChIKey         InChI                1.06  ODFDZOQJRPDQDF-UHFFFAOYSA-N                        
A1IHU SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(Br)c1N"                                    
A1IHU SMILES           CACTVS               3.385 "Cn1ncc(Br)c1N"                                    
A1IHU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)Br)N"                                  
A1IHU SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)Br)N"                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IHU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        4-bromanyl-2-methyl-pyrazol-3-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHU "Create component" 2024-07-09 PDBE 
A1IHU "Initial release"  2025-07-16 RCSB 
# 
