data_THB
# 
_chem_comp.id                                    THB 
_chem_comp.name                                  TETRAHYDROBIOPTERIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         5,6,7,8-TETRAHYDROBIOPTERIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      H4B 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        241.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     THB 
_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        1DF1 
_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 
THB N1   N1   N 0 1 Y N N 137.912 118.773 90.293 -1.207 0.564  -2.216 N1   THB 1  
THB N2   N2   N 0 1 N N N 135.758 118.383 91.048 -0.406 1.285  -4.269 N2   THB 2  
THB C2   C2   C 0 1 Y N N 136.617 118.516 90.037 -0.213 0.636  -3.075 C2   THB 3  
THB N3   N3   N 0 1 Y N N 136.182 118.308 88.794 1.000  0.082  -2.809 N3   THB 4  
THB C4   C4   C 0 1 Y N N 137.029 118.338 87.765 1.211  -0.562 -1.641 C4   THB 5  
THB O4   O4   O 0 1 N N N 136.642 118.169 86.609 2.297  -1.064 -1.392 O4   THB 6  
THB C4A  C4A  C 0 1 Y N N 138.408 118.559 87.993 0.158  -0.642 -0.723 C4A  THB 7  
THB C8A  C8A  C 0 1 Y N N 138.809 118.847 89.314 -1.059 -0.059 -1.041 C8A  THB 8  
THB N8   N8   N 0 1 N N N 140.078 119.177 89.583 -2.112 -0.125 -0.142 N8   THB 9  
THB C7   C7   C 0 1 N N N 141.046 119.261 88.587 -2.061 -1.113 0.944  C7   THB 10 
THB C6   C6   C 0 1 N N R 140.704 118.694 87.295 -0.662 -1.066 1.575  C6   THB 11 
THB N5   N5   N 0 1 N N N 139.299 118.488 87.006 0.326  -1.306 0.512  N5   THB 12 
THB C9   C9   C 0 1 N N R 141.557 118.801 86.042 -0.423 0.308  2.202  C9   THB 13 
THB O9   O9   O 0 1 N N N 141.394 120.095 85.480 -1.396 0.542  3.223  O9   THB 14 
THB C10  C10  C 0 1 N N S 143.045 118.565 86.343 0.978  0.353  2.814  C10  THB 15 
THB O10  O10  O 0 1 N N N 143.200 117.333 87.061 1.951  0.119  1.793  O10  THB 16 
THB C11  C11  C 0 1 N N N 143.866 118.538 85.067 1.217  1.728  3.441  C11  THB 17 
THB HN21 1HN2 H 0 0 N N N 134.775 118.188 90.853 -1.267 1.683  -4.471 HN21 THB 18 
THB HN22 2HN2 H 0 0 N N N 135.813 119.216 91.633 0.318  1.345  -4.911 HN22 THB 19 
THB H3   H3   H 0 1 N N N 135.192 118.124 88.628 1.717  0.151  -3.460 H3   THB 20 
THB H8   H8   H 0 1 N N N 140.421 118.534 90.296 -2.872 0.471  -0.229 H8   THB 21 
THB H71  1H7  H 0 1 N N N 141.358 120.323 88.458 -2.251 -2.109 0.545  H71  THB 22 
THB H72  2H7  H 0 1 N N N 141.998 118.810 88.952 -2.811 -0.870 1.697  H72  THB 23 
THB H6   H6   H 0 1 N N N 141.201 117.774 87.681 -0.576 -1.839 2.339  H6   THB 24 
THB H5   H5   H 0 1 N N N 139.020 119.135 86.269 1.074  -1.907 0.655  H5   THB 25 
THB H9   H9   H 0 1 N N N 141.222 118.014 85.326 -0.509 1.077  1.435  H9   THB 26 
THB HO9  HO9  H 0 1 N N N 141.927 120.161 84.696 -1.285 -0.158 3.880  HO9  THB 27 
THB H10  H10  H 0 1 N N N 143.417 119.409 86.968 1.065  -0.415 3.581  H10  THB 28 
THB HO1  HO1  H 0 1 N N N 144.120 117.187 87.247 1.840  0.820  1.136  HO1  THB 29 
THB H111 1H11 H 0 0 N N N 144.945 118.366 85.285 2.216  1.760  3.876  H111 THB 30 
THB H112 2H11 H 0 0 N N N 143.470 117.789 84.341 1.130  2.497  2.673  H112 THB 31 
THB H113 3H11 H 0 0 N N N 143.711 119.461 84.461 0.475  1.906  4.219  H113 THB 32 
# 
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 
THB N1  C2   DOUB Y N 1  
THB N1  C8A  SING Y N 2  
THB N2  C2   SING N N 3  
THB N2  HN21 SING N N 4  
THB N2  HN22 SING N N 5  
THB C2  N3   SING Y N 6  
THB N3  C4   SING Y N 7  
THB N3  H3   SING N N 8  
THB C4  O4   DOUB N N 9  
THB C4  C4A  SING Y N 10 
THB C4A C8A  DOUB Y N 11 
THB C4A N5   SING N N 12 
THB C8A N8   SING N N 13 
THB N8  C7   SING N N 14 
THB N8  H8   SING N N 15 
THB C7  C6   SING N N 16 
THB C7  H71  SING N N 17 
THB C7  H72  SING N N 18 
THB C6  N5   SING N N 19 
THB C6  C9   SING N N 20 
THB C6  H6   SING N N 21 
THB N5  H5   SING N N 22 
THB C9  O9   SING N N 23 
THB C9  C10  SING N N 24 
THB C9  H9   SING N N 25 
THB O9  HO9  SING N N 26 
THB C10 O10  SING N N 27 
THB C10 C11  SING N N 28 
THB C10 H10  SING N N 29 
THB O10 HO1  SING N N 30 
THB C11 H111 SING N N 31 
THB C11 H112 SING N N 32 
THB C11 H113 SING N N 33 
# 
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 
THB SMILES           ACDLabs              10.04 O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C                                                                                                            
THB InChI            InChI                1.02b InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1/f/h11,14H,10H2 
THB InChIKey         InChI                1.02b FNKQXYHWGSIFBK-OAVKMHILDB                                                                                                                    
THB SMILES_CANONICAL CACTVS               3.341 C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N                                                                                               
THB SMILES           CACTVS               3.341 C[CH](O)[CH](O)[CH]1CNC2=C(N1)C(=O)NC(=N2)N                                                                                                  
THB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O                                                                                             
THB SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)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 
THB "SYSTEMATIC NAME" ACDLabs              10.04 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one 
THB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one 
# 
