data_K3J
# 
_chem_comp.id                                    K3J 
_chem_comp.name                                  N-ethyl-6-methylpyridazin-3-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-10-25 
_chem_comp.pdbx_modified_date                    2018-12-14 
_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                        137.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K3J 
_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        5QK5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
K3J N1  N1  N 0 1 Y N N -19.027 -14.848 -2.176 1.715  -1.103 -0.000 N1  K3J 1  
K3J C4  C1  C 0 1 Y N N -18.377 -15.393 -4.393 1.428  1.223  -0.000 C4  K3J 2  
K3J C5  C2  C 0 1 Y N N -19.211 -15.583 -3.288 2.247  0.102  -0.000 C5  K3J 3  
K3J C6  C3  C 0 1 N N N -20.294 -16.620 -3.266 3.745  0.264  0.001  C6  K3J 4  
K3J N   N2  N 0 1 N N N -16.271 -12.697 -2.959 -1.783 -0.536 0.000  N   K3J 5  
K3J C   C4  C 0 1 N N N -14.316 -11.316 -3.582 -4.162 0.034  0.000  C   K3J 6  
K3J C1  C5  C 0 1 N N N -15.392 -12.253 -4.059 -2.733 0.580  -0.000 C1  K3J 7  
K3J C2  C6  C 0 1 Y N N -17.186 -13.714 -3.133 -0.416 -0.285 -0.000 C2  K3J 8  
K3J C3  C7  C 0 1 Y N N -17.350 -14.454 -4.334 0.056  1.027  -0.000 C3  K3J 9  
K3J N2  N3  N 0 1 Y N N -18.061 -13.966 -2.077 0.445  -1.292 -0.000 N2  K3J 10 
K3J H1  H1  H 0 1 N N N -18.529 -15.973 -5.291 1.848  2.218  0.000  H1  K3J 11 
K3J H2  H2  H 0 1 N N N -20.792 -16.610 -2.285 4.106  0.303  1.028  H2  K3J 12 
K3J H3  H3  H 0 1 N N N -21.030 -16.398 -4.053 4.202  -0.581 -0.513 H3  K3J 13 
K3J H4  H4  H 0 1 N N N -19.855 -17.613 -3.444 4.011  1.188  -0.513 H4  K3J 14 
K3J H5  H5  H 0 1 N N N -15.668 -12.984 -2.215 -2.109 -1.449 0.000  H5  K3J 15 
K3J H6  H6  H 0 1 N N N -13.689 -11.013 -4.433 -4.318 -0.575 -0.889 H6  K3J 16 
K3J H7  H7  H 0 1 N N N -14.779 -10.425 -3.133 -4.318 -0.575 0.891  H7  K3J 17 
K3J H8  H8  H 0 1 N N N -13.694 -11.824 -2.831 -4.868 0.865  0.000  H8  K3J 18 
K3J H9  H9  H 0 1 N N N -16.003 -11.736 -4.814 -2.576 1.190  0.890  H9  K3J 19 
K3J H10 H10 H 0 1 N N N -14.918 -13.136 -4.512 -2.577 1.190  -0.890 H10 K3J 20 
K3J H11 H11 H 0 1 N N N -16.696 -14.293 -5.178 -0.626 1.865  -0.000 H11 K3J 21 
# 
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 
K3J C4 C3  DOUB Y N 1  
K3J C4 C5  SING Y N 2  
K3J C3 C2  SING Y N 3  
K3J C1 C   SING N N 4  
K3J C1 N   SING N N 5  
K3J C5 C6  SING N N 6  
K3J C5 N1  DOUB Y N 7  
K3J C2 N   SING N N 8  
K3J C2 N2  DOUB Y N 9  
K3J N1 N2  SING Y N 10 
K3J C4 H1  SING N N 11 
K3J C6 H2  SING N N 12 
K3J C6 H3  SING N N 13 
K3J C6 H4  SING N N 14 
K3J N  H5  SING N N 15 
K3J C  H6  SING N N 16 
K3J C  H7  SING N N 17 
K3J C  H8  SING N N 18 
K3J C1 H9  SING N N 19 
K3J C1 H10 SING N N 20 
K3J C3 H11 SING N N 21 
# 
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 
K3J SMILES           ACDLabs              12.01 "n1nc(NCC)ccc1C"                                                    
K3J InChI            InChI                1.03  "InChI=1S/C7H11N3/c1-3-8-7-5-4-6(2)9-10-7/h4-5H,3H2,1-2H3,(H,8,10)" 
K3J InChIKey         InChI                1.03  RNOJUWVVUNEZSV-UHFFFAOYSA-N                                         
K3J SMILES_CANONICAL CACTVS               3.385 "CCNc1ccc(C)nn1"                                                    
K3J SMILES           CACTVS               3.385 "CCNc1ccc(C)nn1"                                                    
K3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNc1ccc(nn1)C"                                                    
K3J SMILES           "OpenEye OEToolkits" 2.0.6 "CCNc1ccc(nn1)C"                                                    
# 
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 
K3J "SYSTEMATIC NAME" ACDLabs              12.01 N-ethyl-6-methylpyridazin-3-amine       
K3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-ethyl-6-methyl-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 
K3J "Create component" 2018-10-25 RCSB 
K3J "Initial release"  2018-12-19 RCSB 
#