data_K2J
# 
_chem_comp.id                                    K2J 
_chem_comp.name                                  4-methoxy-N-methylpyrimidin-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N3 O" 
_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                        139.155 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K2J 
_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        5QJV 
_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 
K2J N1 N1 N 0 1 Y N N -22.278 26.936 -56.973 -1.305 -1.056 0.000  N1 K2J 1  
K2J C4 C1 C 0 1 Y N N -21.711 28.936 -58.793 1.276  -0.280 -0.000 C4 K2J 2  
K2J C5 C2 C 0 1 N N N -20.899 31.221 -59.438 2.814  1.529  -0.000 C5 K2J 3  
K2J N  N2 N 0 1 N N N -22.718 25.514 -58.816 -1.971 1.183  -0.000 N  K2J 4  
K2J C  C3 C 0 1 N N N -23.074 24.383 -57.962 -3.377 0.774  -0.000 C  K2J 5  
K2J O  O1 O 0 1 N N N -21.354 29.891 -59.724 2.571  0.121  0.000  O  K2J 6  
K2J C1 C4 C 0 1 Y N N -22.333 26.738 -58.329 -0.971 0.225  -0.000 C1 K2J 7  
K2J C2 C5 C 0 1 Y N N -21.947 28.185 -56.540 -0.377 -2.001 0.000  C2 K2J 8  
K2J C3 C6 C 0 1 Y N N -21.657 29.246 -57.381 0.957  -1.638 -0.000 C3 K2J 9  
K2J N2 N3 N 0 1 Y N N -22.050 27.708 -59.306 0.295  0.613  0.000  N2 K2J 10 
K2J H1 H1 H 0 1 N N N -20.690 31.748 -60.381 2.370  1.974  -0.890 H1 K2J 11 
K2J H2 H2 H 0 1 N N N -21.677 31.762 -58.879 2.369  1.974  0.890  H2 K2J 12 
K2J H3 H3 H 0 1 N N N -19.981 31.172 -58.834 3.888  1.712  0.000  H3 K2J 13 
K2J H4 H4 H 0 1 N N N -23.519 25.687 -59.389 -1.740 2.125  -0.000 H4 K2J 14 
K2J H5 H5 H 0 1 N N N -23.345 23.521 -58.589 -3.583 0.179  -0.890 H5 K2J 15 
K2J H6 H6 H 0 1 N N N -22.216 24.119 -57.327 -3.583 0.179  0.890  H6 K2J 16 
K2J H7 H7 H 0 1 N N N -23.929 24.658 -57.327 -4.013 1.659  -0.000 H7 K2J 17 
K2J H8 H8 H 0 1 N N N -21.908 28.358 -55.475 -0.658 -3.044 0.001  H8 K2J 18 
K2J H9 H9 H 0 1 N N N -21.409 30.230 -57.011 1.734  -2.388 -0.001 H9 K2J 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 
K2J O  C5 SING N N 1  
K2J O  C4 SING N N 2  
K2J N2 C4 DOUB Y N 3  
K2J N2 C1 SING Y N 4  
K2J N  C1 SING N N 5  
K2J N  C  SING N N 6  
K2J C4 C3 SING Y N 7  
K2J C1 N1 DOUB Y N 8  
K2J C3 C2 DOUB Y N 9  
K2J N1 C2 SING Y N 10 
K2J C5 H1 SING N N 11 
K2J C5 H2 SING N N 12 
K2J C5 H3 SING N N 13 
K2J N  H4 SING N N 14 
K2J C  H5 SING N N 15 
K2J C  H6 SING N N 16 
K2J C  H7 SING N N 17 
K2J C2 H8 SING N N 18 
K2J C3 H9 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 
K2J SMILES           ACDLabs              12.01 "n1ccc(OC)nc1NC"                                                 
K2J InChI            InChI                1.03  "InChI=1S/C6H9N3O/c1-7-6-8-4-3-5(9-6)10-2/h3-4H,1-2H3,(H,7,8,9)" 
K2J InChIKey         InChI                1.03  OPBJFWASRUHSHW-UHFFFAOYSA-N                                      
K2J SMILES_CANONICAL CACTVS               3.385 "CNc1nccc(OC)n1"                                                 
K2J SMILES           CACTVS               3.385 "CNc1nccc(OC)n1"                                                 
K2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNc1nccc(n1)OC"                                                 
K2J SMILES           "OpenEye OEToolkits" 2.0.6 "CNc1nccc(n1)OC"                                                 
# 
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 
K2J "SYSTEMATIC NAME" ACDLabs              12.01 4-methoxy-N-methylpyrimidin-2-amine       
K2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methoxy-~{N}-methyl-pyrimidin-2-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 
K2J "Create component" 2018-10-25 RCSB 
K2J "Initial release"  2018-12-19 RCSB 
#