data_TDR
# 
_chem_comp.id                                    TDR 
_chem_comp.name                                  THYMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 N2 O2" 
_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                        126.113 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TDR 
_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        1TPT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TDR N1   N1   N 0 1 N N N 14.122 33.441 14.446 -1.242 0.001  -1.098 N1   TDR 1  
TDR C2   C2   C 0 1 N N N 15.442 33.075 14.555 0.032  -0.000 -1.526 C2   TDR 2  
TDR O2   O2   O 0 1 N N N 16.201 33.570 15.372 0.264  -0.000 -2.720 O2   TDR 3  
TDR N3   N3   N 0 1 N N N 15.863 32.101 13.672 1.056  -0.002 -0.652 N3   TDR 4  
TDR C4   C4   C 0 1 N N N 15.092 31.477 12.713 0.816  0.002  0.674  C4   TDR 5  
TDR O4   O4   O 0 1 N N N 15.581 30.617 11.977 1.741  0.001  1.466  O4   TDR 6  
TDR C5   C5   C 0 1 N N N 13.721 31.927 12.675 -0.521 -0.001 1.138  C5   TDR 7  
TDR CM5  CM5  C 0 1 N N N 12.812 31.300 11.660 -0.816 -0.001 2.616  CM5  TDR 8  
TDR C6   C6   C 0 1 N N N 13.284 32.873 13.522 -1.528 0.000  0.239  C6   TDR 9  
TDR HN1  HN1  H 0 1 N N N 14.089 34.452 14.314 -1.966 0.002  -1.744 HN1  TDR 10 
TDR HN3  HN3  H 0 1 N N N 16.839 31.814 13.734 1.969  -0.003 -0.977 HN3  TDR 11 
TDR H5M1 1H5M H 0 0 N N N 11.753 31.647 11.630 0.119  -0.003 3.174  H5M1 TDR 12 
TDR H5M2 2H5M H 0 0 N N N 13.262 31.407 10.645 -1.390 0.889  2.872  H5M2 TDR 13 
TDR H5M3 3H5M H 0 0 N N N 12.832 30.191 11.782 -1.393 -0.890 2.871  H5M3 TDR 14 
TDR H6   H6   H 0 1 N N N 12.228 33.186 13.458 -2.555 0.001  0.575  H6   TDR 15 
# 
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 
TDR N1  C2   SING N N 1  
TDR N1  C6   SING N N 2  
TDR N1  HN1  SING N N 3  
TDR C2  O2   DOUB N N 4  
TDR C2  N3   SING N N 5  
TDR N3  C4   SING N N 6  
TDR N3  HN3  SING N N 7  
TDR C4  O4   DOUB N N 8  
TDR C4  C5   SING N N 9  
TDR C5  CM5  SING N N 10 
TDR C5  C6   DOUB N N 11 
TDR CM5 H5M1 SING N N 12 
TDR CM5 H5M2 SING N N 13 
TDR CM5 H5M3 SING N N 14 
TDR C6  H6   SING N N 15 
# 
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 
TDR SMILES           ACDLabs              10.04 O=C1C(=CNC(=O)N1)C                                                 
TDR InChI            InChI                1.02b InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/f/h6-7H 
TDR InChIKey         InChI                1.02b RWQNBRDOKXIBIV-ZDKSUBDRCY                                          
TDR SMILES_CANONICAL CACTVS               3.341 CC1=CNC(=O)NC1=O                                                   
TDR SMILES           CACTVS               3.341 CC1=CNC(=O)NC1=O                                                   
TDR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CNC(=O)NC1=O                                                   
TDR SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CNC(=O)NC1=O                                                   
# 
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 
TDR "SYSTEMATIC NAME" ACDLabs              10.04 5-methylpyrimidine-2,4(1H,3H)-dione 
TDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-methyl-1H-pyrimidine-2,4-dione    
# 
