data_A1D73
# 
_chem_comp.id                                    A1D73 
_chem_comp.name                                  "4-(4-bromanyl-1~{H}-pyrazol-3-yl)pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 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                     2024-04-26 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        224.057 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D73 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D73 C01  C1  C  0 1 Y N N N N N ? ? ? -1.471 0.752  0.657  C01  A1D73 1  
A1D73 C02  C2  C  0 1 Y N N N N N ? ? ? -2.714 1.347  0.607  C02  A1D73 2  
A1D73 C04  C3  C  0 1 Y N N N N N ? ? ? -3.607 -0.440 -0.550 C04  A1D73 3  
A1D73 C05  C4  C  0 1 Y N N N N N ? ? ? -2.395 -1.100 -0.554 C05  A1D73 4  
A1D73 C06  C5  C  0 1 Y N N N N N ? ? ? -1.295 -0.502 0.066  C06  A1D73 5  
A1D73 C07  C6  C  0 1 Y N N N N N ? ? ? 0.025  -1.180 0.095  C07  A1D73 6  
A1D73 C08  C7  C  0 1 Y N N N N N ? ? ? 1.282  -0.549 0.019  C08  A1D73 7  
A1D73 C09  C8  C  0 1 Y N N N N N ? ? ? 2.231  -1.509 0.079  C09  A1D73 8  
A1D73 N03  N1  N  0 1 Y N N N N N ? ? ? -3.729 0.746  0.015  N03  A1D73 9  
A1D73 N10  N2  N  0 1 Y N N N N N ? ? ? 1.609  -2.704 0.189  N10  A1D73 10 
A1D73 N11  N3  N  0 1 Y N N N N N ? ? ? 0.227  -2.476 0.202  N11  A1D73 11 
A1D73 BR12 BR1 BR 0 0 N N N N N N ? ? ? 1.588  1.310  -0.140 BR12 A1D73 12 
A1D73 H1   H1  H  0 1 N N N N N N ? ? ? -0.645 1.250  1.143  H1   A1D73 13 
A1D73 H2   H2  H  0 1 N N N N N N ? ? ? -2.859 2.318  1.058  H2   A1D73 14 
A1D73 H3   H3  H  0 1 N N N N N N ? ? ? -4.464 -0.896 -1.023 H3   A1D73 15 
A1D73 H4   H4  H  0 1 N N N N N N ? ? ? -2.301 -2.069 -1.023 H4   A1D73 16 
A1D73 H5   H5  H  0 1 N N N N N N ? ? ? 3.299  -1.350 0.043  H5   A1D73 17 
A1D73 H6   H6  H  0 1 N N N N N N ? ? ? 2.045  -3.569 0.251  H6   A1D73 18 
# 
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 
A1D73 C09  N10 SING Y N 1  
A1D73 C09  C08 DOUB Y N 2  
A1D73 BR12 C08 SING N N 3  
A1D73 N10  N11 SING Y N 4  
A1D73 C08  C07 SING Y N 5  
A1D73 N11  C07 DOUB Y N 6  
A1D73 C07  C06 SING N N 7  
A1D73 C05  C06 DOUB Y N 8  
A1D73 C05  C04 SING Y N 9  
A1D73 C06  C01 SING Y N 10 
A1D73 C04  N03 DOUB Y N 11 
A1D73 C01  C02 DOUB Y N 12 
A1D73 N03  C02 SING Y N 13 
A1D73 C01  H1  SING N N 14 
A1D73 C02  H2  SING N N 15 
A1D73 C04  H3  SING N N 16 
A1D73 C05  H4  SING N N 17 
A1D73 C09  H5  SING N N 18 
A1D73 N10  H6  SING N N 19 
# 
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 
A1D73 InChI            InChI                1.06  "InChI=1S/C8H6BrN3/c9-7-5-11-12-8(7)6-1-3-10-4-2-6/h1-5H,(H,11,12)" 
A1D73 InChIKey         InChI                1.06  LKKNQJJSEMQTHQ-UHFFFAOYSA-N                                         
A1D73 SMILES_CANONICAL CACTVS               3.385 "Brc1c[nH]nc1c2ccncc2"                                              
A1D73 SMILES           CACTVS               3.385 "Brc1c[nH]nc1c2ccncc2"                                              
A1D73 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1c2c(c[nH]n2)Br"                                            
A1D73 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1c2c(c[nH]n2)Br"                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1D73 
_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-(4-bromanyl-1~{H}-pyrazol-3-yl)pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D73 "Create component" 2024-04-26 PDBC 
A1D73 "Initial release"  2024-11-06 RCSB 
# 
