data_A1CMY
# 
_chem_comp.id                                    A1CMY 
_chem_comp.name                                  "2-tert-butyl-4,5-dichloropyridazin-3(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 Cl2 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-07 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        221.084 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CMY 
_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        9PXP 
_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 
A1CMY C2   C1  C  0 1 N N N N N N 30.388 -24.415 47.400 -1.448 0.812  0.003  C2   A1CMY 1  
A1CMY C3   C2  C  0 1 N N N N N N 31.496 -23.696 47.052 -1.001 -0.481 0.001  C3   A1CMY 2  
A1CMY C5   C3  C  0 1 N N N N N N 31.494 -22.813 45.915 0.394  -0.694 0.000  C5   A1CMY 3  
A1CMY C12  C4  C  0 1 N N N N N N 29.225 -24.274 46.602 -0.496 1.847  0.003  C12  A1CMY 4  
A1CMY C10  C5  C  0 1 N N N N N N 28.624 -22.085 43.555 3.397  1.488  0.000  C10  A1CMY 5  
A1CMY C7   C6  C  0 1 N N N N N N 30.063 -21.902 44.029 2.671  0.141  -0.001 C7   A1CMY 6  
A1CMY C8   C7  C  0 1 N N N N N N 30.287 -20.440 44.410 3.063  -0.649 -1.251 C8   A1CMY 7  
A1CMY C9   C8  C  0 1 N N N N N N 31.022 -22.316 42.914 3.065  -0.651 1.247  C9   A1CMY 8  
A1CMY N11  N1  N  0 1 N N N N N N 29.151 -23.502 45.571 0.779  1.571  0.002  N11  A1CMY 9  
A1CMY N6   N2  N  0 1 N N N N N N 30.286 -22.776 45.238 1.224  0.367  0.001  N6   A1CMY 10 
A1CMY O13  O1  O  0 1 N N N N N N 32.457 -22.152 45.545 0.845  -1.829 -0.001 O13  A1CMY 11 
A1CMY CL1  CL1 CL 0 0 N N N N N N 30.329 -25.492 48.746 -3.148 1.167  -0.003 CL1  A1CMY 12 
A1CMY CL4  CL2 CL 0 0 N N N N N N 32.967 -23.781 47.937 -2.112 -1.815 0.001  CL4  A1CMY 13 
A1CMY H12  H1  H  0 1 N N N N N N 28.350 -24.846 46.873 -0.822 2.876  0.005  H12  A1CMY 14 
A1CMY H10A H2  H  0 0 N N N N N N 28.445 -21.453 42.672 3.117  2.053  -0.889 H10A A1CMY 15 
A1CMY H10B H3  H  0 0 N N N N N N 28.456 -23.140 43.291 3.118  2.051  0.891  H10B A1CMY 16 
A1CMY H10C H4  H  0 0 N N N N N N 27.933 -21.794 44.360 4.474  1.320  -0.001 H10C A1CMY 17 
A1CMY H8A  H5  H  0 1 N N N N N N 30.125 -19.802 43.529 2.546  -1.608 -1.252 H8A  A1CMY 18 
A1CMY H8B  H6  H  0 1 N N N N N N 29.580 -20.156 45.204 2.783  -0.084 -2.140 H8B  A1CMY 19 
A1CMY H8C  H7  H  0 1 N N N N N N 31.317 -20.309 44.772 4.140  -0.817 -1.252 H8C  A1CMY 20 
A1CMY H9A  H8  H  0 1 N N N N N N 30.858 -21.678 42.033 4.142  -0.819 1.247  H9A  A1CMY 21 
A1CMY H9B  H9  H  0 1 N N N N N N 32.059 -22.202 43.262 2.785  -0.089 2.138  H9B  A1CMY 22 
A1CMY H9C  H10 H  0 1 N N N N N N 30.839 -23.367 42.645 2.547  -1.611 1.247  H9C  A1CMY 23 
# 
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 
A1CMY CL1 C2   SING N N 1  
A1CMY C2  C3   DOUB N N 2  
A1CMY C3  CL4  SING N N 3  
A1CMY C3  C5   SING N N 4  
A1CMY C5  N6   SING N N 5  
A1CMY N6  C7   SING N N 6  
A1CMY C7  C8   SING N N 7  
A1CMY C7  C9   SING N N 8  
A1CMY C7  C10  SING N N 9  
A1CMY N6  N11  SING N N 10 
A1CMY N11 C12  DOUB N N 11 
A1CMY C5  O13  DOUB N N 12 
A1CMY C12 C2   SING N N 13 
A1CMY C12 H12  SING N N 14 
A1CMY C10 H10A SING N N 15 
A1CMY C10 H10B SING N N 16 
A1CMY C10 H10C SING N N 17 
A1CMY C8  H8A  SING N N 18 
A1CMY C8  H8B  SING N N 19 
A1CMY C8  H8C  SING N N 20 
A1CMY C9  H9A  SING N N 21 
A1CMY C9  H9B  SING N N 22 
A1CMY C9  H9C  SING N N 23 
# 
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 
A1CMY SMILES           ACDLabs              14.52   "ClC=1C=NN(C(=O)C=1Cl)C(C)(C)C"                                    
A1CMY InChI            InChI                1.06    "InChI=1S/C8H10Cl2N2O/c1-8(2,3)12-7(13)6(10)5(9)4-11-12/h4H,1-3H3" 
A1CMY InChIKey         InChI                1.06    ANFVZRTXGLHTNI-UHFFFAOYSA-N                                        
A1CMY SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)N1N=CC(=C(Cl)C1=O)Cl"                                     
A1CMY SMILES           CACTVS               3.385   "CC(C)(C)N1N=CC(=C(Cl)C1=O)Cl"                                     
A1CMY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)N1C(=O)C(=C(C=N1)Cl)Cl"                                   
A1CMY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)N1C(=O)C(=C(C=N1)Cl)Cl"                                   
# 
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 
A1CMY "SYSTEMATIC NAME" ACDLabs              14.52   "2-tert-butyl-4,5-dichloropyridazin-3(2H)-one"      
A1CMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-~{tert}-butyl-4,5-bis(chloranyl)pyridazin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CMY "Create component" 2025-08-07 RCSB 
A1CMY "Initial release"  2025-11-26 RCSB 
# 
