data_PH2
# 
_chem_comp.id                                    PH2 
_chem_comp.name                                  2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         HHP 
_chem_comp.formula_weight                        195.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PH2 
_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        1AJ0 
_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 
PH2 N1   N1   N 0 1 N N N 41.738 3.423  6.628  -0.499 0.054  -1.288 N1   PH2 1  
PH2 C2   C2   C 0 1 N N N 42.338 4.532  6.810  0.470  -0.117 -2.117 C2   PH2 2  
PH2 C3   C3   C 0 1 N N N 42.733 4.931  8.182  1.876  -0.377 -1.641 C3   PH2 3  
PH2 N4   N4   N 0 1 N N N 42.501 3.956  9.281  2.052  0.221  -0.308 N4   PH2 4  
PH2 N5   N5   N 0 1 Y N N 41.609 1.843  9.996  1.191  0.091  1.895  N5   PH2 5  
PH2 C6   C6   C 0 1 Y N N 41.046 0.742  9.704  0.172  0.009  2.728  C6   PH2 6  
PH2 N6   N6   N 0 1 N N N 40.864 -0.098 10.725 0.413  -0.013 4.076  N6   PH2 7  
PH2 N7   N7   N 0 1 Y N N 40.628 0.456  8.476  -1.112 -0.057 2.285  N7   PH2 8  
PH2 C8   C8   C 0 1 Y N N 40.858 1.229  7.457  -1.382 -0.036 0.961  C8   PH2 9  
PH2 O8   O8   O 0 1 N N N 40.566 1.040  6.272  -2.531 -0.092 0.556  O8   PH2 10 
PH2 C9   C9   C 0 1 Y N N 41.521 2.534  7.742  -0.301 0.045  0.059  C9   PH2 11 
PH2 C10  C10  C 0 1 Y N N 41.900 2.820  8.992  0.998  0.116  0.579  C10  PH2 12 
PH2 C11  C11  C 0 1 N N N 42.505 5.500  5.664  0.193  -0.056 -3.597 C11  PH2 13 
PH2 O4   O4   O 0 1 N N N 43.451 6.537  5.930  -1.195 0.199  -3.812 O4   PH2 14 
PH2 H31  1H3  H 0 1 N N N 43.805 5.234  8.181  2.048  -1.451 -1.583 H31  PH2 15 
PH2 H32  2H3  H 0 1 N N N 42.240 5.897  8.439  2.585  0.069  -2.338 H32  PH2 16 
PH2 HN4  HN4  H 0 1 N N N 41.992 4.418  10.034 2.875  0.672  -0.062 HN4  PH2 17 
PH2 HN61 1HN6 H 0 0 N N N 40.412 -0.981 10.490 1.324  0.029  4.406  HN61 PH2 18 
PH2 HN62 2HN6 H 0 0 N N N 40.352 0.368  11.474 -0.326 -0.069 4.700  HN62 PH2 19 
PH2 HN7  HN7  H 0 1 N N N 40.103 -0.402 8.306  -1.840 -0.112 2.924  HN7  PH2 20 
PH2 H111 1H11 H 0 0 N N N 42.765 4.959  4.724  0.783  0.743  -4.044 H111 PH2 21 
PH2 H112 2H11 H 0 0 N N N 41.521 5.930  5.363  0.463  -1.007 -4.056 H112 PH2 22 
PH2 HO4  HO4  H 0 1 N N N 43.556 7.146  5.208  -1.329 0.230  -4.769 HO4  PH2 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 
PH2 N1  C2   DOUB N N 1  
PH2 N1  C9   SING N N 2  
PH2 C2  C3   SING N N 3  
PH2 C2  C11  SING N N 4  
PH2 C3  N4   SING N N 5  
PH2 C3  H31  SING N N 6  
PH2 C3  H32  SING N N 7  
PH2 N4  C10  SING N N 8  
PH2 N4  HN4  SING N N 9  
PH2 N5  C6   DOUB Y N 10 
PH2 N5  C10  SING Y N 11 
PH2 C6  N6   SING N N 12 
PH2 C6  N7   SING Y N 13 
PH2 N6  HN61 SING N N 14 
PH2 N6  HN62 SING N N 15 
PH2 N7  C8   SING Y N 16 
PH2 N7  HN7  SING N N 17 
PH2 C8  O8   DOUB N N 18 
PH2 C8  C9   SING Y N 19 
PH2 C9  C10  DOUB Y N 20 
PH2 C11 O4   SING N N 21 
PH2 C11 H111 SING N N 22 
PH2 C11 H112 SING N N 23 
PH2 O4  HO4  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 
PH2 SMILES           ACDLabs              10.04 O=C1NC(=NC=2NCC(=NC1=2)CO)N                                                                      
PH2 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 
PH2 InChIKey         InChI                1.02b CQQNNQTXUGLUEV-AAQHSVFUCM                                                                        
PH2 SMILES_CANONICAL CACTVS               3.341 NC1=NC2=C(N=C(CO)CN2)C(=O)N1                                                                     
PH2 SMILES           CACTVS               3.341 NC1=NC2=C(N=C(CO)CN2)C(=O)N1                                                                     
PH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C(=NC2=C(N1)N=C(NC2=O)N)CO                                                                     
PH2 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 
PH2 "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4(3H)-one 
PH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one 
# 
