data_8RY
# 
_chem_comp.id                                    8RY 
_chem_comp.name                                  N-methylpyrimidine-2-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-03 
_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                        137.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8RY 
_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        5POI 
_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 
8RY N1 N1 N 0 1 N N N -29.741 2.807 7.414 -2.047 0.747  0.000  N1 8RY 1  
8RY N3 N2 N 0 1 Y N N -31.508 3.121 5.251 1.057  -1.158 -0.000 N3 8RY 2  
8RY C4 C1 C 0 1 Y N N -30.605 4.159 2.934 2.033  1.354  0.000  C4 8RY 3  
8RY C5 C2 C 0 1 Y N N -31.943 3.918 3.093 2.904  0.273  0.000  C5 8RY 4  
8RY C6 C3 C 0 1 Y N N -32.385 3.388 4.276 2.370  -1.008 -0.000 C6 8RY 5  
8RY C1 C4 C 0 1 N N N -28.908 2.773 8.606 -3.498 0.540  0.000  C1 8RY 6  
8RY C2 C5 C 0 1 N N N -29.236 3.069 6.207 -1.216 -0.314 0.000  C2 8RY 7  
8RY C3 C6 C 0 1 Y N N -30.206 3.354 5.073 0.255  -0.104 -0.000 C3 8RY 8  
8RY N2 N3 N 0 1 Y N N -29.758 3.871 3.928 0.731  1.132  -0.000 N2 8RY 9  
8RY O1 O1 O 0 1 N N N -28.020 3.135 6.037 -1.669 -1.441 0.000  O1 8RY 10 
8RY H1 H1 H 0 1 N N N -30.721 2.629 7.502 -1.686 1.647  -0.004 H1 8RY 11 
8RY H2 H2 H 0 1 N N N -30.235 4.580 2.011 2.416  2.364  0.001  H2 8RY 12 
8RY H3 H3 H 0 1 N N N -32.639 4.142 2.298 3.973  0.425  0.001  H3 8RY 13 
8RY H4 H4 H 0 1 N N N -33.436 3.187 4.421 3.019  -1.871 0.000  H4 8RY 14 
8RY H5 H5 H 0 1 N N N -29.530 2.540 9.482 -4.003 1.506  -0.005 H5 8RY 15 
8RY H6 H6 H 0 1 N N N -28.134 2.000 8.490 -3.785 -0.024 -0.887 H6 8RY 16 
8RY H7 H7 H 0 1 N N N -28.430 3.753 8.747 -3.786 -0.015 0.893  H7 8RY 17 
# 
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 
8RY C4 C5 DOUB Y N 1  
8RY C4 N2 SING Y N 2  
8RY C5 C6 SING Y N 3  
8RY N2 C3 DOUB Y N 4  
8RY C6 N3 DOUB Y N 5  
8RY C3 N3 SING Y N 6  
8RY C3 C2 SING N N 7  
8RY O1 C2 DOUB N N 8  
8RY C2 N1 SING N N 9  
8RY N1 C1 SING N N 10 
8RY N1 H1 SING N N 11 
8RY C4 H2 SING N N 12 
8RY C5 H3 SING N N 13 
8RY C6 H4 SING N N 14 
8RY C1 H5 SING N N 15 
8RY C1 H6 SING N N 16 
8RY C1 H7 SING N N 17 
# 
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 
8RY SMILES           ACDLabs              12.01 "N(C)C(c1ncccn1)=O"                                           
8RY InChI            InChI                1.03  "InChI=1S/C6H7N3O/c1-7-6(10)5-8-3-2-4-9-5/h2-4H,1H3,(H,7,10)" 
8RY InChIKey         InChI                1.03  FJMKLLGSSGMGBM-UHFFFAOYSA-N                                   
8RY SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1ncccn1"                                             
8RY SMILES           CACTVS               3.385 "CNC(=O)c1ncccn1"                                             
8RY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1ncccn1"                                             
8RY SMILES           "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1ncccn1"                                             
# 
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 
8RY "SYSTEMATIC NAME" ACDLabs              12.01 N-methylpyrimidine-2-carboxamide      
8RY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-methylpyrimidine-2-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 
8RY "Create component" 2017-03-03 RCSB 
8RY "Initial release"  2017-03-15 RCSB 
#