data_2PH
# 
_chem_comp.id                                    2PH 
_chem_comp.name                                  "[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N5 O8 P2" 
_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                        355.138 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2PH 
_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        1AJ2 
_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 
2PH N1   N1   N 0 1 N N N 41.348 3.414  6.774  -0.005 -0.037 1.821  N1   2PH 1  
2PH C2   C2   C 0 1 N N N 42.005 4.532  6.941  1.182  -0.172 1.341  C2   2PH 2  
2PH C3   C3   C 0 1 N N N 42.632 4.963  8.201  2.382  -0.319 2.240  C3   2PH 3  
2PH N4   N4   N 0 1 N N N 42.341 4.047  9.270  2.104  0.336  3.527  N4   2PH 4  
2PH N5   N5   N 0 1 Y N N 41.356 1.975  10.177 0.610  0.224  5.364  N5   2PH 5  
2PH C6   C6   C 0 1 Y N N 40.776 0.807  9.905  -0.611 0.103  5.846  C6   2PH 6  
2PH N6   N6   N 0 1 N N N 40.537 -0.098 10.901 -0.799 0.143  7.201  N6   2PH 7  
2PH N7   N7   N 0 1 Y N N 40.356 0.462  8.606  -1.689 -0.065 5.033  N7   2PH 8  
2PH C8   C8   C 0 1 Y N N 40.579 1.300  7.525  -1.535 -0.109 3.691  C8   2PH 9  
2PH O8   O8   O 0 1 N N N 40.344 0.933  6.366  -2.498 -0.257 2.956  O8   2PH 10 
2PH C9   C9   C 0 1 Y N N 41.147 2.525  7.808  -0.235 0.013  3.163  C9   2PH 11 
2PH C10  C10  C 0 1 Y N N 41.591 2.845  9.152  0.833  0.190  4.052  C10  2PH 12 
2PH C11  C11  C 0 1 N N N 42.124 5.453  5.812  1.375  -0.183 -0.153 C11  2PH 13 
2PH O4   O4   O 0 1 N N N 43.043 6.483  6.205  0.109  -0.030 -0.798 O4   2PH 14 
2PH P1   P1   P 0 1 N N R 43.170 7.860  5.435  0.389  -0.050 -2.383 P1   2PH 15 
2PH O1P  O1P  O 0 1 N N N 44.359 8.569  6.027  1.297  1.062  -2.738 O1P  2PH 16 
2PH O2P  O2P  O 0 1 N N N 43.087 7.532  3.988  1.073  -1.450 -2.790 O2P  2PH 17 
2PH O3P  O3P  O 0 1 N N N 41.870 8.603  5.889  -1.001 0.117  -3.176 O3P  2PH 18 
2PH P2   P2   P 0 1 N N N 40.524 8.824  6.576  -0.648 0.088  -4.747 P2   2PH 19 
2PH O4P  O4P  O 0 1 N N N 39.951 10.140 6.265  -0.003 -1.200 -5.084 O4P  2PH 20 
2PH O5P  O5P  O 0 1 N N N 40.760 8.879  8.094  -2.000 0.252  -5.604 O5P  2PH 21 
2PH O6P  O6P  O 0 1 N N N 39.551 7.733  6.327  0.357  1.297  -5.093 O6P  2PH 22 
2PH H31  1H3  H 0 1 N N N 43.729 5.115  8.080  2.585  -1.377 2.406  H31  2PH 23 
2PH H32  2H3  H 0 1 N N N 42.342 6.006  8.466  3.248  0.149  1.771  H32  2PH 24 
2PH HN4  HN4  H 0 1 N N N 41.896 4.594  10.007 2.785  0.850  3.989  HN4  2PH 25 
2PH HN61 1HN6 H 0 0 N N N 40.092 -0.992 10.692 -0.039 0.259  7.793  HN61 2PH 26 
2PH HN62 2HN6 H 0 0 N N N 39.995 0.365  11.630 -1.692 0.059  7.570  HN62 2PH 27 
2PH HN7  HN7  H 0 1 N N N 39.875 -0.422 8.443  -2.575 -0.148 5.419  HN7  2PH 28 
2PH H111 1H11 H 0 0 N N N 42.414 4.946  4.862  2.031  0.638  -0.440 H111 2PH 29 
2PH H112 2H11 H 0 0 N N N 41.141 5.851  5.466  1.825  -1.129 -0.454 H112 2PH 30 
2PH HOP2 2HOP H 0 0 N N N 43.163 8.358  3.525  0.450  -2.148 -2.542 HOP2 2PH 31 
2PH HOP5 5HOP H 0 0 N N N 39.922 9.016  8.521  -1.745 0.230  -6.537 HOP5 2PH 32 
2PH HOP6 6HOP H 0 0 N N N 38.713 7.870  6.754  -0.100 2.116  -4.859 HOP6 2PH 33 
# 
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 
2PH N1  C2   DOUB N N 1  
2PH N1  C9   SING N N 2  
2PH C2  C3   SING N N 3  
2PH C2  C11  SING N N 4  
2PH C3  N4   SING N N 5  
2PH C3  H31  SING N N 6  
2PH C3  H32  SING N N 7  
2PH N4  C10  SING N N 8  
2PH N4  HN4  SING N N 9  
2PH N5  C6   DOUB Y N 10 
2PH N5  C10  SING Y N 11 
2PH C6  N6   SING N N 12 
2PH C6  N7   SING Y N 13 
2PH N6  HN61 SING N N 14 
2PH N6  HN62 SING N N 15 
2PH N7  C8   SING Y N 16 
2PH N7  HN7  SING N N 17 
2PH C8  O8   DOUB N N 18 
2PH C8  C9   SING Y N 19 
2PH C9  C10  DOUB Y N 20 
2PH C11 O4   SING N N 21 
2PH C11 H111 SING N N 22 
2PH C11 H112 SING N N 23 
2PH O4  P1   SING N N 24 
2PH P1  O1P  DOUB N N 25 
2PH P1  O2P  SING N N 26 
2PH P1  O3P  SING N N 27 
2PH O2P HOP2 SING N N 28 
2PH O3P P2   SING N N 29 
2PH P2  O4P  DOUB N N 30 
2PH P2  O5P  SING N N 31 
2PH P2  O6P  SING N N 32 
2PH O5P HOP5 SING N N 33 
2PH O6P HOP6 SING N N 34 
# 
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 
2PH SMILES           ACDLabs              10.04 "O=P(O)(O)OP(=O)(O)OCC1=NC=2C(=O)NC(=NC=2NC1)N"                                                                                     
2PH SMILES_CANONICAL CACTVS               3.341 "NC1=NC2=C(N=C(CN2)CO[P@](O)(=O)O[P](O)(O)=O)C(=O)N1"                                                                               
2PH SMILES           CACTVS               3.341 "NC1=NC2=C(N=C(CN2)CO[P](O)(=O)O[P](O)(O)=O)C(=O)N1"                                                                                
2PH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C(=NC2=C(N1)N=C(NC2=O)N)CO[P@@](=O)(O)OP(=O)(O)O"                                                                                
2PH SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O"                                                                                    
2PH InChI            InChI                1.03  "InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)" 
2PH InChIKey         InChI                1.03  FCQGJGLSOWZZON-UHFFFAOYSA-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 
2PH "SYSTEMATIC NAME" ACDLabs              10.04 "(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl trihydrogen diphosphate"   
2PH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methyl phosphono hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2PH "Create component"  1999-07-08 RCSB 
2PH "Modify descriptor" 2011-06-04 RCSB 
# 
