data_37T
# 
_chem_comp.id                                    37T 
_chem_comp.name                                  THEOBROMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3,7-DIMETHYLXANTHINE, 3,7-DIMETHYLPURINE-2,6-DIONE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        180.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     37T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
37T O6   O6   O 0 1 N N N 7.984 21.918 59.473 -5.960 -0.009 -0.895 O6   37T 1  
37T C6   C6   C 0 1 N N N 7.454 22.194 58.379 -4.753 -0.200 -0.781 C6   37T 2  
37T N1   N1   N 0 1 N N N 8.193 22.637 57.328 -4.199 -1.160 0.078  N1   37T 3  
37T C5   C5   C 0 1 N N N 5.991 22.076 58.137 -3.734 0.506  -1.488 C5   37T 4  
37T N7   N7   N 0 1 N N N 4.948 21.690 58.877 -3.819 1.507  -2.411 N7   37T 5  
37T C13  C13  C 0 1 N N N 5.007 21.245 60.270 -5.017 2.128  -2.924 C13  37T 6  
37T C8   C8   C 0 1 N N N 3.838 21.782 58.105 -2.535 1.825  -2.774 C8   37T 7  
37T N9   N9   N 0 1 N N N 4.140 22.230 56.852 -1.643 1.089  -2.141 N9   37T 8  
37T C4   C4   C 0 1 N N N 5.478 22.430 56.830 -2.391 0.269  -1.341 C4   37T 9  
37T N3   N3   N 0 1 N N N 6.310 22.847 55.872 -1.908 -0.703 -0.468 N3   37T 10 
37T C12  C12  C 0 1 N N N 5.767 23.191 54.561 -0.475 -0.926 -0.339 C12  37T 11 
37T C2   C2   C 0 1 N N N 7.635 22.946 56.120 -2.831 -1.466 0.287  C2   37T 12 
37T O2   O2   O 0 1 N N N 8.393 23.335 55.205 -2.502 -2.348 1.085  O2   37T 13 
37T HN1  HN1  H 0 1 N N N 9.181 22.741 57.443 -4.863 -1.707 0.619  HN1  37T 14 
37T H131 1H13 H 0 0 N N N 5.022 20.146 60.304 -5.865 1.489  -2.664 H131 37T 15 
37T H132 2H13 H 0 0 N N N 5.919 21.639 60.742 -5.134 3.119  -2.477 H132 37T 16 
37T H133 3H13 H 0 0 N N N 4.124 21.616 60.811 -4.933 2.232  -4.009 H133 37T 17 
37T H8   H8   H 0 1 N N N 2.842 21.533 58.439 -2.314 2.595  -3.500 H8   37T 18 
37T H121 1H12 H 0 0 N N N 4.672 23.278 54.628 -0.150 -0.697 0.680  H121 37T 19 
37T H122 2H12 H 0 0 N N N 6.191 24.150 54.229 0.072  -0.285 -1.035 H122 37T 20 
37T H123 3H12 H 0 0 N N N 6.029 22.404 53.838 -0.234 -1.969 -0.559 H123 37T 21 
# 
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 
37T O6  C6   DOUB N N 1  
37T C6  N1   SING N N 2  
37T C6  C5   SING N N 3  
37T N1  C2   SING N N 4  
37T N1  HN1  SING N N 5  
37T C5  C4   DOUB N N 6  
37T C5  N7   SING N N 7  
37T N7  C8   SING N N 8  
37T N7  C13  SING N N 9  
37T C13 H131 SING N N 10 
37T C13 H132 SING N N 11 
37T C13 H133 SING N N 12 
37T C8  N9   DOUB N N 13 
37T C8  H8   SING N N 14 
37T N9  C4   SING N N 15 
37T C4  N3   SING N N 16 
37T N3  C12  SING N N 17 
37T N3  C2   SING N N 18 
37T C12 H121 SING N N 19 
37T C12 H122 SING N N 20 
37T C12 H123 SING N N 21 
37T C2  O2   DOUB N N 22 
# 
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 
37T SMILES           ACDLabs              10.04 O=C2N(c1ncn(c1C(=O)N2)C)C                                                        
37T InChI            InChI                1.02b InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/f/h9H 
37T InChIKey         InChI                1.02b YAPQBXQYLJRXSA-BGGKNDAXCS                                                        
37T SMILES_CANONICAL CACTVS               3.341 Cn1cnc2N(C)C(=O)NC(=O)c12                                                        
37T SMILES           CACTVS               3.341 Cn1cnc2N(C)C(=O)NC(=O)c12                                                        
37T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cnc2c1C(=O)NC(=O)N2C                                                          
37T SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cnc2c1C(=O)NC(=O)N2C                                                          
# 
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 
37T "SYSTEMATIC NAME" ACDLabs              10.04 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione 
37T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,7-dimethylpurine-2,6-dione                 
# 
