data_8EJ
# 
_chem_comp.id                                    8EJ 
_chem_comp.name                                  6-methylpyridine-3-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-31 
_chem_comp.pdbx_modified_date                    2017-03-10 
_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                        136.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8EJ 
_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        ? 
_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 
8EJ N1 N1 N 0 1 Y N N 5.530 -19.799 12.583 -1.403 1.151  0.000  N1 8EJ 1  
8EJ C4 C1 C 0 1 Y N N 6.015 -18.167 14.748 -0.087 -1.256 -0.000 C4 8EJ 2  
8EJ C5 C2 C 0 1 Y N N 4.736 -18.627 14.487 0.624  -0.049 -0.000 C5 8EJ 3  
8EJ C6 C3 C 0 1 Y N N 4.522 -19.449 13.391 -0.086 1.151  -0.000 C6 8EJ 4  
8EJ C7 C4 C 0 1 N N N 3.584 -18.250 15.367 2.102  -0.048 0.000  C7 8EJ 5  
8EJ C1 C5 C 0 1 N N N 7.907 -19.753 11.907 -3.605 0.093  -0.000 C1 8EJ 6  
8EJ C2 C6 C 0 1 Y N N 6.778 -19.357 12.813 -2.099 0.030  0.000  C2 8EJ 7  
8EJ C3 C7 C 0 1 Y N N 7.035 -18.540 13.901 -1.470 -1.202 0.000  C3 8EJ 8  
8EJ N2 N2 N 0 1 N N N 2.350 -18.519 14.961 2.775  1.119  -0.000 N2 8EJ 9  
8EJ O1 O1 O 0 1 N N N 3.768 -17.687 16.455 2.711  -1.101 0.000  O1 8EJ 10 
8EJ H1 H1 H 0 1 N N N 6.209 -17.529 15.598 0.430  -2.204 -0.001 H1 8EJ 11 
8EJ H2 H2 H 0 1 N N N 3.526 -19.813 13.186 0.449  2.090  -0.000 H2 8EJ 12 
8EJ H3 H3 H 0 1 N N N 7.526 -20.408 11.110 -3.968 0.108  -1.028 H3 8EJ 13 
8EJ H4 H4 H 0 1 N N N 8.352 -18.852 11.460 -4.005 -0.781 0.514  H4 8EJ 14 
8EJ H5 H5 H 0 1 N N N 8.672 -20.290 12.487 -3.931 0.997  0.514  H5 8EJ 15 
8EJ H6 H6 H 0 1 N N N 8.041 -18.193 14.086 -2.051 -2.112 -0.000 H6 8EJ 16 
8EJ H7 H7 H 0 1 N N N 1.569 -18.267 15.533 2.290  1.959  -0.000 H7 8EJ 17 
8EJ H8 H8 H 0 1 N N N 2.200 -18.973 14.083 3.745  1.120  0.000  H8 8EJ 18 
# 
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 
8EJ C1 C2 SING N N 1  
8EJ N1 C2 DOUB Y N 2  
8EJ N1 C6 SING Y N 3  
8EJ C2 C3 SING Y N 4  
8EJ C6 C5 DOUB Y N 5  
8EJ C3 C4 DOUB Y N 6  
8EJ C5 C4 SING Y N 7  
8EJ C5 C7 SING N N 8  
8EJ N2 C7 SING N N 9  
8EJ C7 O1 DOUB N N 10 
8EJ C4 H1 SING N N 11 
8EJ C6 H2 SING N N 12 
8EJ C1 H3 SING N N 13 
8EJ C1 H4 SING N N 14 
8EJ C1 H5 SING N N 15 
8EJ C3 H6 SING N N 16 
8EJ N2 H7 SING N N 17 
8EJ N2 H8 SING N N 18 
# 
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 
8EJ InChI            InChI                1.03  "InChI=1S/C7H8N2O/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10)" 
8EJ InChIKey         InChI                1.03  IJXDURUAYOKSIS-UHFFFAOYSA-N                                    
8EJ SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cn1)C(N)=O"                                            
8EJ SMILES           CACTVS               3.385 "Cc1ccc(cn1)C(N)=O"                                            
8EJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cn1)C(=O)N"                                            
8EJ SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cn1)C(=O)N"                                            
# 
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 
8EJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 6-methylpyridine-3-carboxamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8EJ "Create component" 2017-01-31 RCSB 
8EJ "Initial release"  2017-03-15 RCSB 
# 
