data_A1AYR
# 
_chem_comp.id                                    A1AYR 
_chem_comp.name                                  "3-(3-bromothiophen-2-yl)-1H-pyrazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Br N2 S" 
_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                        229.097 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYR 
_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        7HC0 
_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 
A1AYR C1  C1  C  0 1 Y N N N N N 1.348  -9.262  -26.550 -1.082 0.278  -0.003 C1  A1AYR 1  
A1AYR C2  C2  C  0 1 Y N N N N N 1.667  -8.598  -27.764 -2.188 1.105  -0.003 C2  A1AYR 2  
A1AYR C3  C3  C  0 1 Y N N N N N 0.748  -8.530  -28.749 -1.917 2.413  -0.000 C3  A1AYR 3  
A1AYR C4  C4  C  0 1 Y N N N N N 0.020  -9.746  -26.605 0.102  0.922  -0.001 C4  A1AYR 4  
A1AYR C5  C5  C  0 1 Y N N N N N -0.767 -10.435 -25.587 1.429  0.270  -0.001 C5  A1AYR 5  
A1AYR C6  C6  C  0 1 Y N N N N N -2.099 -10.729 -25.726 2.677  0.926  0.001  C6  A1AYR 6  
A1AYR C7  C7  C  0 1 Y N N N N N -2.490 -11.392 -24.601 3.641  -0.019 -0.000 C7  A1AYR 7  
A1AYR N1  N1  N  0 1 Y N N N N N -1.414 -11.460 -23.804 3.041  -1.229 -0.003 N1  A1AYR 8  
A1AYR N2  N2  N  0 1 Y N N N N N -0.330 -10.896 -24.398 1.655  -1.029 0.002  N2  A1AYR 9  
A1AYR S1  S1  S  0 1 Y N N N N N -0.665 -9.367  -28.140 -0.176 2.659  0.002  S1  A1AYR 10 
A1AYR BR1 BR1 BR 0 0 N N N N N N 2.493  -9.446  -25.077 -1.218 -1.608 0.001  BR1 A1AYR 11 
A1AYR H1  H1  H  0 1 N N N N N N 2.640  -8.150  -27.898 -3.198 0.722  -0.005 H1  A1AYR 12 
A1AYR H2  H2  H  0 1 N N N N N N 0.860  -8.057  -29.714 -2.656 3.201  0.000  H2  A1AYR 13 
A1AYR H3  H3  H  0 1 N N N N N N -2.724 -10.481 -26.571 2.833  1.995  0.002  H3  A1AYR 14 
A1AYR H4  H4  H  0 1 N N N N N N -3.474 -11.785 -24.392 4.706  0.161  0.001  H4  A1AYR 15 
A1AYR H5  H5  H  0 1 N N N N N N -1.410 -11.872 -22.893 3.492  -2.088 -0.004 H5  A1AYR 16 
# 
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 
A1AYR BR1 C1 SING N N 1  
A1AYR C1  C2 SING Y N 2  
A1AYR C2  C3 DOUB Y N 3  
A1AYR C3  S1 SING Y N 4  
A1AYR S1  C4 SING Y N 5  
A1AYR C4  C5 SING N N 6  
A1AYR C5  C6 SING Y N 7  
A1AYR C6  C7 DOUB Y N 8  
A1AYR C7  N1 SING Y N 9  
A1AYR N1  N2 SING Y N 10 
A1AYR C1  C4 DOUB Y N 11 
A1AYR C5  N2 DOUB Y N 12 
A1AYR C2  H1 SING N N 13 
A1AYR C3  H2 SING N N 14 
A1AYR C6  H3 SING N N 15 
A1AYR C7  H4 SING N N 16 
A1AYR N1  H5 SING N N 17 
# 
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 
A1AYR SMILES           ACDLabs              12.01 "Brc1ccsc1c1n[NH]cc1"                                            
A1AYR InChI            InChI                1.06  "InChI=1S/C7H5BrN2S/c8-5-2-4-11-7(5)6-1-3-9-10-6/h1-4H,(H,9,10)" 
A1AYR InChIKey         InChI                1.06  GHQQEFVAZIMSDU-UHFFFAOYSA-N                                      
A1AYR SMILES_CANONICAL CACTVS               3.385 "Brc1ccsc1c2cc[nH]n2"                                            
A1AYR SMILES           CACTVS               3.385 "Brc1ccsc1c2cc[nH]n2"                                            
A1AYR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]nc1c2c(ccs2)Br"                                          
A1AYR SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]nc1c2c(ccs2)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 
A1AYR "SYSTEMATIC NAME" ACDLabs              12.01 "3-(3-bromothiophen-2-yl)-1H-pyrazole"       
A1AYR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(3-bromanylthiophen-2-yl)-1~{H}-pyrazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYR "Create component" 2024-07-11 RCSB 
A1AYR "Initial release"  2025-03-26 RCSB 
# 
