data_HHP
# 
_chem_comp.id                                    HHP 
_chem_comp.name                                  6-HYDROXYMETHYL-7,8-DIHYDROPTERIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N5 O2" 
_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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      PH2 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        195.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HHP 
_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        ? 
_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 
HHP C7   C7   C 0 1 N N N -4.882 7.522  5.861  1.876  -0.377 -1.641 C7   HHP 1  
HHP N8   N8   N 0 1 N N N -4.146 8.163  6.740  2.052  0.221  -0.308 N8   HHP 2  
HHP C9   C9   C 0 1 Y N N -3.985 8.021  8.035  0.998  0.116  0.579  C9   HHP 3  
HHP N1   N1   N 0 1 Y N N -3.223 8.714  8.828  1.191  0.091  1.895  N1   HHP 4  
HHP C2   C2   C 0 1 Y N N -3.072 8.573  10.075 0.172  0.009  2.728  C2   HHP 5  
HHP N2   N2   N 0 1 N N N -2.358 9.204  10.887 0.413  -0.013 4.076  N2   HHP 6  
HHP C10  C10  C 0 1 Y N N -4.793 6.919  8.624  -0.301 0.045  0.059  C10  HHP 7  
HHP C4   C4   C 0 1 Y N N -4.672 6.720  9.957  -1.382 -0.036 0.961  C4   HHP 8  
HHP N3   N3   N 0 1 Y N N -3.859 7.497  10.658 -1.112 -0.057 2.285  N3   HHP 9  
HHP O4   O4   O 0 1 N N N -5.295 5.818  10.622 -2.531 -0.092 0.556  O4   HHP 10 
HHP N5   N5   N 0 1 N N N -5.598 6.176  7.827  -0.499 0.054  -1.288 N5   HHP 11 
HHP C6   C6   C 0 1 N N N -5.689 6.394  6.561  0.470  -0.117 -2.117 C6   HHP 12 
HHP C6A  C6A  C 0 1 N N N -6.587 5.558  5.699  0.193  -0.056 -3.597 C6A  HHP 13 
HHP O6A  O6A  O 0 1 N N N -7.325 4.605  6.341  -1.195 0.199  -3.812 O6A  HHP 14 
HHP H71  1H7  H 0 1 N N N -5.542 8.212  5.287  2.048  -1.451 -1.583 H71  HHP 15 
HHP H72  2H7  H 0 1 N N N -4.273 7.133  5.011  2.585  0.069  -2.338 H72  HHP 16 
HHP HN8  HN8  H 0 1 N N N -4.413 9.140  6.626  2.875  0.672  -0.062 HN8  HHP 17 
HHP HN21 1HN2 H 0 0 N N N -2.236 9.090  11.893 1.324  0.029  4.406  HN21 HHP 18 
HHP HN22 2HN2 H 0 0 N N N -2.624 10.181 10.764 -0.326 -0.069 4.700  HN22 HHP 19 
HHP HN3  HN3  H 0 1 N N N -3.838 7.265  11.651 -1.840 -0.112 2.924  HN3  HHP 20 
HHP H6A1 1H6A H 0 0 N N N -7.260 6.218  5.104  0.783  0.743  -4.044 H6A1 HHP 21 
HHP H6A2 2H6A H 0 0 N N N -5.992 5.086  4.881  0.463  -1.007 -4.056 H6A2 HHP 22 
HHP HO6  HO6  H 0 1 N N N -7.893 4.075  5.794  -1.329 0.230  -4.769 HO6  HHP 23 
# 
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 
HHP C7  N8   SING N N 1  
HHP C7  C6   SING N N 2  
HHP C7  H71  SING N N 3  
HHP C7  H72  SING N N 4  
HHP N8  C9   SING N N 5  
HHP N8  HN8  SING N N 6  
HHP C9  N1   SING Y N 7  
HHP C9  C10  DOUB Y N 8  
HHP N1  C2   DOUB Y N 9  
HHP C2  N2   SING N N 10 
HHP C2  N3   SING Y N 11 
HHP N2  HN21 SING N N 12 
HHP N2  HN22 SING N N 13 
HHP C10 C4   SING Y N 14 
HHP C10 N5   SING N N 15 
HHP C4  N3   SING Y N 16 
HHP C4  O4   DOUB N N 17 
HHP N3  HN3  SING N N 18 
HHP N5  C6   DOUB N N 19 
HHP C6  C6A  SING N N 20 
HHP C6A O6A  SING N N 21 
HHP C6A H6A1 SING N N 22 
HHP C6A H6A2 SING N N 23 
HHP O6A HO6  SING N N 24 
# 
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 
HHP SMILES           ACDLabs              10.04 O=C1NC(=NC=2NCC(=NC1=2)CO)N                                                                      
HHP InChI            InChI                1.02b InChI=1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)/f/h9,12H,8H2 
HHP InChIKey         InChI                1.02b CQQNNQTXUGLUEV-AAQHSVFUCM                                                                        
HHP SMILES_CANONICAL CACTVS               3.341 NC1=NC2=C(N=C(CO)CN2)C(=O)N1                                                                     
HHP SMILES           CACTVS               3.341 NC1=NC2=C(N=C(CO)CN2)C(=O)N1                                                                     
HHP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C(=NC2=C(N1)N=C(NC2=O)N)CO                                                                     
HHP SMILES           "OpenEye OEToolkits" 1.5.0 C1C(=NC2=C(N1)N=C(NC2=O)N)CO                                                                     
# 
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 
HHP "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4(3H)-one 
HHP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one 
# 
