data_A1BLJ
# 
_chem_comp.id                                    A1BLJ 
_chem_comp.name                                  "6-chloro-N,N-dimethyl-5-(pyridin-4-yl)pyridazin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 Cl N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-16 
_chem_comp.pdbx_modified_date                    2024-12-20 
_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                        234.685 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLJ 
_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        9MIU 
_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 
A1BLJ N1   N1  N  0 1 Y N N N N N 1.412  1.986 -10.619 1.343  -1.905 0.144  N1   A1BLJ 1  
A1BLJ N2   N2  N  0 1 Y N N N N N 1.679  1.733 -11.918 2.372  -1.143 0.072  N2   A1BLJ 2  
A1BLJ C3   C1  C  0 1 Y N N N N N 0.913  2.268 -12.878 2.274  0.174  -0.034 C3   A1BLJ 3  
A1BLJ C4   C2  C  0 1 Y N N N N N -0.196 3.106 -12.555 1.018  0.774  -0.072 C4   A1BLJ 4  
A1BLJ C5   C3  C  0 1 Y N N N N N -0.470 3.359 -11.240 -0.103 -0.056 0.005  C5   A1BLJ 5  
A1BLJ C6   C4  C  0 1 Y N N N N N 0.402  2.768 -10.313 0.112  -1.435 0.116  C6   A1BLJ 6  
A1BLJ C7   C5  C  0 1 Y N N N N N -1.589 4.255 -10.898 -1.477 0.505  -0.029 C7   A1BLJ 7  
A1BLJ C8   C6  C  0 1 Y N N N N N -1.540 5.129 -9.829  -2.440 -0.009 -0.900 C8   A1BLJ 8  
A1BLJ C9   C7  C  0 1 Y N N N N N -2.623 5.967 -9.593  -3.706 0.541  -0.899 C9   A1BLJ 9  
A1BLJ N10  N3  N  0 1 Y N N N N N -3.711 5.996 -10.371 -4.009 1.539  -0.091 N10  A1BLJ 10 
A1BLJ C11  C8  C  0 1 Y N N N N N -3.742 5.171 -11.427 -3.129 2.053  0.746  C11  A1BLJ 11 
A1BLJ C12  C9  C  0 1 Y N N N N N -2.710 4.302 -11.712 -1.843 1.558  0.814  C12  A1BLJ 12 
A1BLJ N13  N4  N  0 1 N N N N N N 1.276  2.000 -14.164 3.423  0.956  -0.107 N13  A1BLJ 13 
A1BLJ C14  C10 C  0 1 N N N N N N 2.542  1.346 -14.455 3.316  2.417  -0.114 C14  A1BLJ 14 
A1BLJ C15  C11 C  0 1 N N N N N N 0.466  2.426 -15.293 4.740  0.318  -0.178 C15  A1BLJ 15 
A1BLJ CL16 CL1 CL 0 0 N N N N N N 0.117  2.990 -8.624  -1.237 -2.522 0.216  CL16 A1BLJ 16 
A1BLJ H1   H1  H  0 1 N N N N N N -0.808 3.533 -13.336 0.914  1.846  -0.158 H1   A1BLJ 17 
A1BLJ H2   H2  H  0 1 N N N N N N -0.673 5.160 -9.186  -2.198 -0.826 -1.565 H2   A1BLJ 18 
A1BLJ H3   H3  H  0 1 N N N N N N -2.585 6.628 -8.739  -4.457 0.151  -1.569 H3   A1BLJ 19 
A1BLJ H4   H4  H  0 1 N N N N N N -4.605 5.187 -12.077 -3.420 2.870  1.390  H4   A1BLJ 20 
A1BLJ H5   H5  H  0 1 N N N N N N -2.775 3.655 -12.574 -1.128 1.984  1.502  H5   A1BLJ 21 
A1BLJ H6   H6  H  0 1 N N N N N N 3.043  1.081 -13.513 3.348  2.789  0.910  H6   A1BLJ 22 
A1BLJ H7   H7  H  0 1 N N N N N N 2.357  0.434 -15.041 4.145  2.840  -0.680 H7   A1BLJ 23 
A1BLJ H8   H8  H  0 1 N N N N N N 3.183  2.029 -15.032 2.373  2.710  -0.577 H8   A1BLJ 24 
A1BLJ H9   H9  H  0 1 N N N N N N -0.455 2.901 -14.925 4.792  -0.311 -1.067 H9   A1BLJ 25 
A1BLJ H10  H10 H  0 1 N N N N N N 1.033  3.147 -15.900 5.513  1.085  -0.229 H10  A1BLJ 26 
A1BLJ H11  H11 H  0 1 N N N N N N 0.207  1.552 -15.909 4.894  -0.295 0.710  H11  A1BLJ 27 
# 
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 
A1BLJ C15 N13  SING N N 1  
A1BLJ C14 N13  SING N N 2  
A1BLJ N13 C3   SING N N 3  
A1BLJ C3  C4   DOUB Y N 4  
A1BLJ C3  N2   SING Y N 5  
A1BLJ C4  C5   SING Y N 6  
A1BLJ N2  N1   DOUB Y N 7  
A1BLJ C12 C11  DOUB Y N 8  
A1BLJ C12 C7   SING Y N 9  
A1BLJ C11 N10  SING Y N 10 
A1BLJ C5  C7   SING N N 11 
A1BLJ C5  C6   DOUB Y N 12 
A1BLJ C7  C8   DOUB Y N 13 
A1BLJ N1  C6   SING Y N 14 
A1BLJ N10 C9   DOUB Y N 15 
A1BLJ C6  CL16 SING N N 16 
A1BLJ C8  C9   SING Y N 17 
A1BLJ C4  H1   SING N N 18 
A1BLJ C8  H2   SING N N 19 
A1BLJ C9  H3   SING N N 20 
A1BLJ C11 H4   SING N N 21 
A1BLJ C12 H5   SING N N 22 
A1BLJ C14 H6   SING N N 23 
A1BLJ C14 H7   SING N N 24 
A1BLJ C14 H8   SING N N 25 
A1BLJ C15 H9   SING N N 26 
A1BLJ C15 H10  SING N N 27 
A1BLJ C15 H11  SING N N 28 
# 
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 
A1BLJ SMILES           ACDLabs              14.52   "CN(C)c1cc(c2ccncc2)c(Cl)nn1"                                                  
A1BLJ InChI            InChI                1.06    "InChI=1S/C11H11ClN4/c1-16(2)10-7-9(11(12)15-14-10)8-3-5-13-6-4-8/h3-7H,1-2H3" 
A1BLJ InChIKey         InChI                1.06    TXDDCILZWXYXEH-UHFFFAOYSA-N                                                    
A1BLJ SMILES_CANONICAL CACTVS               3.385   "CN(C)c1cc(c(Cl)nn1)c2ccncc2"                                                  
A1BLJ SMILES           CACTVS               3.385   "CN(C)c1cc(c(Cl)nn1)c2ccncc2"                                                  
A1BLJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)c1cc(c(nn1)Cl)c2ccncc2"                                                  
A1BLJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)c1cc(c(nn1)Cl)c2ccncc2"                                                  
# 
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 
A1BLJ "SYSTEMATIC NAME" ACDLabs              14.52   "6-chloro-N,N-dimethyl-5-(pyridin-4-yl)pyridazin-3-amine"         
A1BLJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-chloranyl-~{N},~{N}-dimethyl-5-pyridin-4-yl-pyridazin-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 
A1BLJ "Create component" 2024-12-16 RCSB 
A1BLJ "Initial release"  2024-12-25 RCSB 
# 
