data_1MC
# 
_chem_comp.id                                    1MC 
_chem_comp.name                                  1-METHYLCYTOSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        125.129 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1MC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1BKY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
1MC N3   N3   N 0 1 N N N 18.462 14.393 19.933 1.023  -0.002 -0.666 N3   1MC 1  
1MC C4   C4   C 0 1 N N N 18.598 13.050 19.916 0.023  -0.000 -1.537 C4   1MC 2  
1MC N1   N1   N 0 1 N N N 16.775 14.451 21.672 -0.474 -0.001 1.120  N1   1MC 3  
1MC CN1  CN1  C 0 1 N N N 15.851 15.168 22.543 -0.706 -0.001 2.566  CN1  1MC 4  
1MC C2   C2   C 0 1 N N N 17.597 14.997 20.761 0.784  0.002  0.643  C2   1MC 5  
1MC O2   O2   O 0 1 N N N 17.531 16.382 20.674 1.721  0.001  1.424  O2   1MC 6  
1MC N4   N4   N 0 1 N N N 19.434 12.462 19.068 0.282  -0.000 -2.888 N4   1MC 7  
1MC C5   C5   C 0 1 N N N 17.794 12.345 20.829 -1.307 0.001  -1.071 C5   1MC 8  
1MC C6   C6   C 0 1 N N N 16.921 13.119 21.663 -1.534 0.000  0.263  C6   1MC 9  
1MC H11  1H1  H 0 1 N N N 15.168 14.714 23.299 0.251  -0.003 3.087  H11  1MC 10 
1MC H12  2H1  H 0 1 N N N 16.460 15.927 23.087 -1.269 0.889  2.844  H12  1MC 11 
1MC H13  3H1  H 0 1 N N N 15.208 15.787 21.874 -1.272 -0.890 2.843  H13  1MC 12 
1MC HN41 1HN4 H 0 0 N N N 19.536 11.447 19.055 1.198  -0.001 -3.206 HN41 1MC 13 
1MC HN42 2HN4 H 0 0 N N N 20.358 12.873 19.196 -0.451 0.000  -3.523 HN42 1MC 14 
1MC H5   H5   H 0 1 N N N 17.845 11.244 20.887 -2.132 0.002  -1.767 H5   1MC 15 
1MC H6   H6   H 0 1 N N N 16.270 12.619 22.401 -2.544 0.001  0.645  H6   1MC 16 
# 
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 
1MC N3  C4   DOUB N N 1  
1MC N3  C2   SING N N 2  
1MC C4  N4   SING N N 3  
1MC C4  C5   SING N N 4  
1MC N1  CN1  SING N N 5  
1MC N1  C2   SING N N 6  
1MC N1  C6   SING N N 7  
1MC CN1 H11  SING N N 8  
1MC CN1 H12  SING N N 9  
1MC CN1 H13  SING N N 10 
1MC C2  O2   DOUB N N 11 
1MC N4  HN41 SING N N 12 
1MC N4  HN42 SING N N 13 
1MC C5  C6   DOUB N N 14 
1MC C5  H5   SING N N 15 
1MC C6  H6   SING N N 16 
# 
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 
1MC SMILES           ACDLabs              10.04 O=C1N=C(N)C=CN1C                                                 
1MC InChI            InChI                1.02b InChI=1/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)/f/h6H2 
1MC InChIKey         InChI                1.02b HWPZZUQOWRWFDB-MDVJYLRGCA                                        
1MC SMILES_CANONICAL CACTVS               3.341 CN1C=CC(=NC1=O)N                                                 
1MC SMILES           CACTVS               3.341 CN1C=CC(=NC1=O)N                                                 
1MC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1C=CC(=NC1=O)N                                                 
1MC SMILES           "OpenEye OEToolkits" 1.5.0 CN1C=CC(=NC1=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 
1MC "SYSTEMATIC NAME" ACDLabs              10.04 4-amino-1-methylpyrimidin-2(1H)-one 
1MC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-amino-1-methyl-pyrimidin-2-one    
# 
