data_HBL
# 
_chem_comp.id                                    HBL 
_chem_comp.name                                  7,8-DIHYDRO-L-BIOPTERIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-09 
_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                      HBI 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        239.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HBL 
_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        1LTZ 
_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 
HBL N1   N1   N 0 1 Y N N -15.733 11.410 29.601 -1.052 0.259  -2.800 N1   HBL 1  
HBL C2   C2   C 0 1 Y N N -14.445 11.759 29.811 0.018  0.001  -3.526 C2   HBL 2  
HBL N2   N2   N 0 1 N N N -13.956 11.981 31.059 -0.086 0.004  -4.891 N2   HBL 3  
HBL N3   N3   N 0 1 Y N N -13.562 11.861 28.760 1.223  -0.266 -2.955 N3   HBL 4  
HBL C4   C4   C 0 1 Y N N -13.914 11.574 27.483 1.357  -0.282 -1.611 C4   HBL 5  
HBL O4   O4   O 0 1 N N N -13.079 11.589 26.537 2.434  -0.522 -1.092 O4   HBL 6  
HBL C4A  C4A  C 0 1 Y N N -15.259 11.171 27.194 0.220  -0.012 -0.823 C4A  HBL 7  
HBL C8A  C8A  C 0 1 Y N N -16.143 11.129 28.327 -0.990 0.266  -1.471 C8A  HBL 8  
HBL N5   N5   N 0 1 N N N -15.646 10.741 25.931 0.280  -0.021 0.538  N5   HBL 9  
HBL N8   N8   N 0 1 N N N -17.449 10.799 28.098 -2.099 0.547  -0.694 N8   HBL 10 
HBL C6   C6   C 0 1 N N N -17.050 10.500 25.694 -0.783 -0.025 1.263  C6   HBL 11 
HBL C7   C7   C 0 1 N N N -17.969 10.877 26.799 -2.157 -0.066 0.644  C7   HBL 12 
HBL C8   C8   C 0 1 N N R -17.405 9.801  24.363 -0.652 0.005  2.764  C8   HBL 13 
HBL O9   O9   O 0 1 N N N -18.286 8.673  24.664 -1.262 -1.161 3.319  O9   HBL 14 
HBL C9   C9   C 0 1 N N S -18.144 10.679 23.353 0.828  0.037  3.145  C9   HBL 15 
HBL C10  C10  C 0 1 N N N -17.368 11.953 23.099 0.962  0.069  4.669  C10  HBL 16 
HBL O10  O10  O 0 1 N N N -19.454 11.018 23.908 1.438  1.204  2.590  O10  HBL 17 
HBL HN21 1HN2 H 0 0 N N N -12.983 12.244 31.217 -0.939 0.194  -5.312 HN21 HBL 18 
HBL HN22 2HN2 H 0 0 N N N -14.150 11.152 31.621 0.692  -0.183 -5.438 HN22 HBL 19 
HBL HN3  HN3  H 0 1 N N N -12.603 12.162 28.935 1.992  -0.449 -3.518 HN3  HBL 20 
HBL HN8  HN8  H 0 1 N N N -18.037 11.357 28.716 -2.810 1.122  -1.018 HN8  HBL 21 
HBL HC71 1HC7 H 0 0 N N N -18.904 10.273 26.732 -2.494 -1.099 0.557  HC71 HBL 22 
HBL HC72 2HC7 H 0 0 N N N -18.374 11.899 26.617 -2.851 0.492  1.272  HC72 HBL 23 
HBL HC8  HC8  H 0 1 N N N -16.432 9.510  23.900 -1.147 0.894  3.154  HC8  HBL 24 
HBL HO9  HO9  H 0 1 N N N -18.504 8.243  23.845 -0.795 -1.923 2.949  HO9  HBL 25 
HBL HC9  HC9  H 0 1 N N N -18.255 10.127 22.390 1.324  -0.851 2.755  HC9  HBL 26 
HBL H101 1H10 H 0 0 N N N -17.907 12.593 22.362 2.017  0.092  4.941  H101 HBL 27 
HBL H102 2H10 H 0 0 N N N -17.147 12.501 24.044 0.467  0.958  5.059  H102 HBL 28 
HBL H103 3H10 H 0 0 N N N -16.319 11.745 22.781 0.497  -0.821 5.093  H103 HBL 29 
HBL H10O OH10 H 0 0 N N N -19.913 11.563 23.280 0.972  1.966  2.960  H10O HBL 30 
# 
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 
HBL N1  C2   DOUB Y N 1  
HBL N1  C8A  SING Y N 2  
HBL C2  N2   SING N N 3  
HBL C2  N3   SING Y N 4  
HBL N2  HN21 SING N N 5  
HBL N2  HN22 SING N N 6  
HBL N3  C4   SING Y N 7  
HBL N3  HN3  SING N N 8  
HBL C4  O4   DOUB N N 9  
HBL C4  C4A  SING Y N 10 
HBL C4A C8A  DOUB Y N 11 
HBL C4A N5   SING N N 12 
HBL C8A N8   SING N N 13 
HBL N5  C6   DOUB N N 14 
HBL N8  C7   SING N N 15 
HBL N8  HN8  SING N N 16 
HBL C6  C7   SING N N 17 
HBL C6  C8   SING N N 18 
HBL C7  HC71 SING N N 19 
HBL C7  HC72 SING N N 20 
HBL C8  O9   SING N N 21 
HBL C8  C9   SING N N 22 
HBL C8  HC8  SING N N 23 
HBL O9  HO9  SING N N 24 
HBL C9  C10  SING N N 25 
HBL C9  O10  SING N N 26 
HBL C9  HC9  SING N N 27 
HBL C10 H101 SING N N 28 
HBL C10 H102 SING N N 29 
HBL C10 H103 SING N N 30 
HBL O10 H10O SING N N 31 
# 
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 
HBL SMILES           ACDLabs              10.04 O=C1NC(=NC=2NCC(=NC1=2)C(O)C(O)C)N                                                                                                   
HBL InChI            InChI                1.02b InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1/f/h11,14H,10H2 
HBL InChIKey         InChI                1.02b FEMXZDUTFRTWPE-UEMHKTSSDN                                                                                                            
HBL SMILES_CANONICAL CACTVS               3.341 C[C@H](O)[C@H](O)C1=NC2=C(NC1)N=C(N)NC2=O                                                                                            
HBL SMILES           CACTVS               3.341 C[CH](O)[CH](O)C1=NC2=C(NC1)N=C(N)NC2=O                                                                                              
HBL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O                                                                                          
HBL SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C1=NC2=C(NC1)N=C(NC2=O)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 
HBL "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(3H)-one 
HBL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one 
# 
