data_BIO
# 
_chem_comp.id                                    BIO 
_chem_comp.name                                  BIOPTERIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N5 O3" 
_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                    2011-06-04 
_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                        237.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BIO 
_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        1B66 
_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 
BIO N1   N1   N 0 1 Y N N 76.820 23.581 46.706 1.186  0.062  -2.708 N1   BIO 1  
BIO N2   N2   N 0 1 N N N 75.824 23.974 44.556 0.417  0.323  -4.863 N2   BIO 2  
BIO C2   C2   C 0 1 Y N N 75.763 23.448 45.865 0.167  0.170  -3.525 C2   BIO 3  
BIO N3   N3   N 0 1 Y N N 74.647 22.805 46.272 -1.129 0.137  -3.106 N3   BIO 4  
BIO C4   C4   C 0 1 Y N N 74.538 22.291 47.520 -1.421 -0.011 -1.793 C4   BIO 5  
BIO O4   O4   O 0 1 N N N 73.361 21.631 47.904 -2.573 -0.042 -1.402 O4   BIO 6  
BIO C4A  C4A  C 0 1 Y N N 75.611 22.425 48.419 -0.293 -0.135 -0.854 C4A  BIO 7  
BIO C8A  C8A  C 0 1 Y N N 76.770 23.087 47.969 1.018  -0.090 -1.381 C8A  BIO 8  
BIO N8   N8   N 0 1 Y N N 77.872 23.223 48.850 2.059  -0.199 -0.555 N8   BIO 9  
BIO C7   C7   C 0 1 Y N N 77.922 22.373 50.067 1.851  -0.347 0.738  C7   BIO 10 
BIO C6   C6   C 0 1 Y N N 76.556 21.883 50.498 0.558  -0.391 1.250  C6   BIO 11 
BIO N5   N5   N 0 1 Y N N 75.527 21.927 49.687 -0.482 -0.290 0.448  N5   BIO 12 
BIO C9   C9   C 0 1 N N S 76.377 21.316 51.904 0.347  -0.561 2.732  C9   BIO 13 
BIO O9   O9   O 0 1 N N N 75.164 20.515 51.987 -0.401 -1.755 2.973  O9   BIO 14 
BIO C10  C10  C 0 1 N N R 76.404 22.445 53.001 -0.423 0.642  3.279  C10  BIO 15 
BIO O10  O10  O 0 1 N N N 76.223 21.865 54.304 0.324  1.835  3.038  O10  BIO 16 
BIO C11  C11  C 0 1 N N N 75.283 23.493 52.782 -0.638 0.469  4.784  C11  BIO 17 
BIO HN21 1HN2 H 0 0 N N N 75.029 23.874 43.924 1.332  0.350  -5.186 HN21 BIO 18 
BIO HN22 2HN2 H 0 0 N N N 76.650 23.593 44.095 -0.319 0.406  -5.488 HN22 BIO 19 
BIO H3   H3   H 0 1 N N N 73.867 22.705 45.621 -1.847 0.221  -3.753 H3   BIO 20 
BIO H7   H7   H 0 1 N N N 78.863 22.133 50.589 2.694  -0.435 1.407  H7   BIO 21 
BIO H9   H9   H 0 1 N N N 77.244 20.647 52.111 1.313  -0.631 3.231  H9   BIO 22 
BIO HO9  HO9  H 0 1 N N N 75.052 20.162 52.862 -1.246 -1.652 2.515  HO9  BIO 23 
BIO H10  H10  H 0 1 N N N 77.393 22.952 52.923 -1.389 0.712  2.779  H10  BIO 24 
BIO HO1  HO1  H 0 1 N N N 76.239 22.546 54.965 1.170  1.732  3.496  HO1  BIO 25 
BIO H111 1H11 H 0 0 N N N 75.302 24.292 53.558 -1.187 1.326  5.173  H111 BIO 26 
BIO H112 2H11 H 0 0 N N N 75.327 23.925 51.755 -1.208 -0.440 4.967  H112 BIO 27 
BIO H113 3H11 H 0 0 N N N 74.280 23.007 52.724 0.328  0.399  5.283  H113 BIO 28 
# 
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 
BIO N1  C2   DOUB Y N 1  
BIO N1  C8A  SING Y N 2  
BIO N2  C2   SING N N 3  
BIO N2  HN21 SING N N 4  
BIO N2  HN22 SING N N 5  
BIO C2  N3   SING Y N 6  
BIO N3  C4   SING Y N 7  
BIO N3  H3   SING N N 8  
BIO C4  O4   DOUB N N 9  
BIO C4  C4A  SING Y N 10 
BIO C4A C8A  SING Y N 11 
BIO C4A N5   DOUB Y N 12 
BIO C8A N8   DOUB Y N 13 
BIO N8  C7   SING Y N 14 
BIO C7  C6   DOUB Y N 15 
BIO C7  H7   SING N N 16 
BIO C6  N5   SING Y N 17 
BIO C6  C9   SING N N 18 
BIO C9  O9   SING N N 19 
BIO C9  C10  SING N N 20 
BIO C9  H9   SING N N 21 
BIO O9  HO9  SING N N 22 
BIO C10 O10  SING N N 23 
BIO C10 C11  SING N N 24 
BIO C10 H10  SING N N 25 
BIO O10 HO1  SING N N 26 
BIO C11 H111 SING N N 27 
BIO C11 H112 SING N N 28 
BIO C11 H113 SING N N 29 
# 
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 
BIO SMILES           ACDLabs              10.04 "O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)C"                                                                                      
BIO SMILES_CANONICAL CACTVS               3.341 "C[C@@H](O)[C@@H](O)c1cnc2N=C(N)NC(=O)c2n1"                                                                            
BIO SMILES           CACTVS               3.341 "C[CH](O)[CH](O)c1cnc2N=C(N)NC(=O)c2n1"                                                                                
BIO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@H](c1cnc2c(n1)C(=O)NC(=N2)N)O)O"                                                                            
BIO SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(c1cnc2c(n1)C(=O)NC(=N2)N)O)O"                                                                                    
BIO InChI            InChI                1.03  "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1" 
BIO InChIKey         InChI                1.03  LHQIJBMDNUYRAM-AWFVSMACSA-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 
BIO "SYSTEMATIC NAME" ACDLabs              10.04 "2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]pteridin-4(3H)-one" 
BIO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3H-pteridin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BIO "Create component"  1999-07-08 EBI  
BIO "Modify descriptor" 2011-06-04 RCSB 
# 
