data_NPR
# 
_chem_comp.id                                    NPR 
_chem_comp.name                                  2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         7,8-DIHYDRONEOPTERIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-19 
_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                        255.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NPR 
_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        1U68 
_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 
NPR N1   N1   N 0 1 N N N 47.635 44.524 78.439 5.212  0.410  -0.156 N1   NPR 1  
NPR C2   C2   C 0 1 Y N N 47.820 45.363 77.451 3.845  0.338  -0.113 C2   NPR 2  
NPR N3   N3   N 0 1 Y N N 46.924 46.323 77.063 3.146  1.451  -0.091 N3   NPR 3  
NPR C4   C4   C 0 1 Y N N 47.126 47.192 76.023 1.804  1.436  -0.046 C4   NPR 4  
NPR O5   O5   O 0 1 N N N 46.316 48.051 75.705 1.173  2.483  -0.029 O5   NPR 5  
NPR C6   C6   C 0 1 Y N N 48.395 47.103 75.228 1.127  0.190  -0.021 C6   NPR 6  
NPR N7   N7   N 0 1 N N N 48.742 47.968 74.042 -0.234 0.117  0.019  N7   NPR 7  
NPR C8   C8   C 0 1 N N N 49.947 47.792 73.406 -0.845 -0.985 0.288  C8   NPR 8  
NPR C9   C9   C 0 1 N N N 50.940 46.738 73.879 -0.081 -2.245 0.609  C9   NPR 9  
NPR N10  N10  N 0 1 N N N 50.547 45.960 75.022 1.235  -2.186 -0.047 N10  NPR 10 
NPR C11  C11  C 0 1 Y N N 49.263 46.162 75.645 1.885  -0.974 -0.054 C11  NPR 11 
NPR N12  N12  N 0 1 Y N N 48.974 45.274 76.768 3.245  -0.886 -0.100 N12  NPR 12 
NPR C13  C13  C 0 1 N N S 50.584 48.587 72.240 -2.351 -1.015 0.280  C13  NPR 13 
NPR O14  O14  O 0 1 N N N 50.746 49.938 72.557 -2.804 -1.961 -0.691 O14  NPR 14 
NPR C15  C15  C 0 1 N N R 50.296 48.159 70.780 -2.888 0.374  -0.071 C15  NPR 15 
NPR O16  O16  O 0 1 N N N 49.659 46.902 70.753 -2.435 1.319  0.901  O16  NPR 16 
NPR C17  C17  C 0 1 N N N 51.643 47.975 70.034 -4.418 0.343  -0.078 C17  NPR 17 
NPR O18  O18  O 0 1 N N N 51.537 47.695 68.664 -4.918 1.607  -0.519 O18  NPR 18 
NPR HN11 1HN1 H 0 0 N N N 48.425 43.797 78.661 5.652  1.274  -0.170 HN11 NPR 19 
NPR HN12 2HN1 H 0 0 N N N 46.825 43.999 78.276 5.740  -0.403 -0.168 HN12 NPR 20 
NPR H91  1H9  H 0 1 N N N 51.931 47.213 74.070 -0.633 -3.110 0.242  H91  NPR 21 
NPR H92  2H9  H 0 1 N N N 51.200 46.060 73.033 0.052  -2.325 1.688  H92  NPR 22 
NPR H10  H10  H 0 1 N N N 51.267 46.060 75.738 1.629  -2.971 -0.458 H10  NPR 23 
NPR H12  H12  H 0 1 N N N 49.192 44.362 76.295 3.784  -1.692 -0.116 H12  NPR 24 
NPR H13  H13  H 0 1 N N N 51.628 48.203 72.160 -2.714 -1.306 1.266  H13  NPR 25 
NPR H14  H14  H 0 1 N N N 51.137 50.426 71.842 -2.462 -1.667 -1.547 H14  NPR 26 
NPR H15  H15  H 0 1 N N N 51.322 47.306 71.066 -2.526 0.664  -1.057 H15  NPR 27 
NPR H16  H16  H 0 1 N N N 49.482 46.639 69.857 -2.777 1.025  1.756  H16  NPR 28 
NPR H171 1H17 H 0 0 N N N 52.256 47.192 70.538 -4.762 -0.440 -0.754 H171 NPR 29 
NPR H172 2H17 H 0 0 N N N 52.294 48.867 70.193 -4.782 0.139  0.929  H172 NPR 30 
NPR H18  H18  H 0 1 N N N 52.362 47.582 68.207 -5.882 1.545  -0.509 H18  NPR 31 
# 
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 
NPR N1  C2   SING N N 1  
NPR N1  HN11 SING N N 2  
NPR N1  HN12 SING N N 3  
NPR C2  N3   DOUB Y N 4  
NPR C2  N12  SING Y N 5  
NPR N3  C4   SING Y N 6  
NPR C4  O5   DOUB N N 7  
NPR C4  C6   SING Y N 8  
NPR C6  N7   SING N N 9  
NPR C6  C11  DOUB Y N 10 
NPR N7  C8   DOUB N N 11 
NPR C8  C9   SING N N 12 
NPR C8  C13  SING N N 13 
NPR C9  N10  SING N N 14 
NPR C9  H91  SING N N 15 
NPR C9  H92  SING N N 16 
NPR N10 C11  SING N N 17 
NPR N10 H10  SING N N 18 
NPR C11 N12  SING Y N 19 
NPR N12 H12  SING N N 20 
NPR C13 O14  SING N N 21 
NPR C13 C15  SING N N 22 
NPR C13 H13  SING N N 23 
NPR O14 H14  SING N N 24 
NPR C15 O16  SING N N 25 
NPR C15 C17  SING N N 26 
NPR C15 H15  SING N N 27 
NPR O16 H16  SING N N 28 
NPR C17 O18  SING N N 29 
NPR C17 H171 SING N N 30 
NPR C17 H172 SING N N 31 
NPR O18 H18  SING N N 32 
# 
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 
NPR SMILES           ACDLabs              10.04 O=C1N=C(NC=2NCC(=NC1=2)C(O)C(O)CO)N                                                                                                   
NPR InChI            InChI                1.02b InChI=1/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1/f/h11,13H,10H2 
NPR InChIKey         InChI                1.02b YQIFAMYNGGOTFB-GSIFFPIHDN                                                                                                             
NPR SMILES_CANONICAL CACTVS               3.341 NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@@H](O)CO)N1                                                                                         
NPR SMILES           CACTVS               3.341 NC1=NC(=O)C2=C(NCC(=N2)[CH](O)[CH](O)CO)N1                                                                                            
NPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O                                                                                        
NPR SMILES           "OpenEye OEToolkits" 1.5.0 C1C(=NC2=C(N1)NC(=NC2=O)N)C(C(CO)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 
NPR "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(1H)-one 
NPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one 
# 
