data_A1BB7
# 
_chem_comp.id                                    A1BB7 
_chem_comp.name                                  "4-(pyridin-4-yl)pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        157.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BB7 
_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        9DUB 
_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 
A1BB7 C9 C1 C 0 1 Y N N N N N 0.570  2.880 -10.403 1.461  -1.180 0.003  C9 A1BB7 1  
A1BB7 N3 N1 N 0 1 Y N N N N N 1.557  2.024 -10.688 2.779  -1.141 0.001  N3 A1BB7 2  
A1BB7 N2 N2 N 0 1 Y N N N N N 1.524  1.301 -11.881 3.432  -0.037 -0.001 N2 A1BB7 3  
A1BB7 C8 C2 C 0 1 Y N N N N N 0.511  1.430 -12.748 2.836  1.140  -0.001 C8 A1BB7 4  
A1BB7 C7 C3 C 0 1 Y N N N N N -0.528 2.320 -12.472 1.453  1.214  0.001  C7 A1BB7 5  
A1BB7 C6 C4 C 0 1 Y N N N N N -0.499 3.060 -11.290 0.734  0.013  -0.002 C6 A1BB7 6  
A1BB7 C4 C5 C 0 1 Y N N N N N -1.588 4.024 -10.956 -0.750 0.007  0.000  C4 A1BB7 7  
A1BB7 C5 C6 C 0 1 Y N N N N N -2.731 4.177 -11.736 -1.472 1.204  -0.001 C5 A1BB7 8  
A1BB7 C1 C7 C 0 1 Y N N N N N -3.711 5.105 -11.376 -2.851 1.153  0.000  C1 A1BB7 9  
A1BB7 C3 C8 C 0 1 Y N N N N N -1.475 4.840 -9.843  -1.463 -1.194 -0.003 C3 A1BB7 10 
A1BB7 C2 C9 C 0 1 Y N N N N N -2.485 5.756 -9.521  -2.842 -1.155 -0.001 C2 A1BB7 11 
A1BB7 N1 N3 N 0 1 Y N N N N N -3.583 5.880 -10.283 -3.486 -0.003 0.003  N1 A1BB7 12 
A1BB7 H1 H1 H 0 1 N N N N N N 0.597  3.439 -9.479  0.946  -2.129 0.005  H1 A1BB7 13 
A1BB7 H2 H2 H 0 1 N N N N N N 0.498  0.847 -13.657 3.425  2.045  0.001  H2 A1BB7 14 
A1BB7 H3 H3 H 0 1 N N N N N N -1.347 2.435 -13.167 0.946  2.168  0.002  H3 A1BB7 15 
A1BB7 H4 H4 H 0 1 N N N N N N -2.861 3.575 -12.624 -0.959 2.154  -0.002 H4 A1BB7 16 
A1BB7 H5 H5 H 0 1 N N N N N N -4.594 5.203 -11.990 -3.418 2.072  -0.000 H5 A1BB7 17 
A1BB7 H6 H6 H 0 1 N N N N N N -0.598 4.770 -9.216  -0.942 -2.141 -0.007 H6 A1BB7 18 
A1BB7 H7 H7 H 0 1 N N N N N N -2.378 6.375 -8.642  -3.402 -2.078 -0.004 H7 A1BB7 19 
# 
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 
A1BB7 C8 C7 SING Y N 1  
A1BB7 C8 N2 DOUB Y N 2  
A1BB7 C7 C6 DOUB Y N 3  
A1BB7 N2 N3 SING Y N 4  
A1BB7 C5 C1 DOUB Y N 5  
A1BB7 C5 C4 SING Y N 6  
A1BB7 C1 N1 SING Y N 7  
A1BB7 C6 C4 SING N N 8  
A1BB7 C6 C9 SING Y N 9  
A1BB7 C4 C3 DOUB Y N 10 
A1BB7 N3 C9 DOUB Y N 11 
A1BB7 N1 C2 DOUB Y N 12 
A1BB7 C3 C2 SING Y N 13 
A1BB7 C9 H1 SING N N 14 
A1BB7 C8 H2 SING N N 15 
A1BB7 C7 H3 SING N N 16 
A1BB7 C5 H4 SING N N 17 
A1BB7 C1 H5 SING N N 18 
A1BB7 C3 H6 SING N N 19 
A1BB7 C2 H7 SING N N 20 
# 
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 
A1BB7 SMILES           ACDLabs              14.52 "c1cc(ccn1)c1cnncc1"                                    
A1BB7 InChI            InChI                1.06  "InChI=1S/C9H7N3/c1-4-10-5-2-8(1)9-3-6-11-12-7-9/h1-7H" 
A1BB7 InChIKey         InChI                1.06  QZBDEUCWKDAUML-UHFFFAOYSA-N                             
A1BB7 SMILES_CANONICAL CACTVS               3.385 "c1cc(ccn1)c2ccnnc2"                                    
A1BB7 SMILES           CACTVS               3.385 "c1cc(ccn1)c2ccnnc2"                                    
A1BB7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cnccc1c2ccnnc2                                        
A1BB7 SMILES           "OpenEye OEToolkits" 2.0.7 c1cnccc1c2ccnnc2                                        
# 
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 
A1BB7 "SYSTEMATIC NAME" ACDLabs              14.52 "4-(pyridin-4-yl)pyridazine" 
A1BB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-pyridin-4-ylpyridazine     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BB7 "Create component" 2024-10-03 RCSB 
A1BB7 "Initial release"  2024-10-09 RCSB 
# 
