data_9PP
# 
_chem_comp.id                                    9PP 
_chem_comp.name                                  2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N6 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     2002-06-14 
_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                        300.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9PP 
_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        1LV8 
_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 
9PP N9   N9   N 0  1 Y N N -40.274 -8.683  220.979 0.059  1.424  0.915  N9   9PP 1  
9PP C8   C8   C 0  1 Y N N -39.192 -9.118  220.204 0.158  0.914  2.177  C8   9PP 2  
9PP N7   N7   N 0  1 Y N N -39.614 -9.963  219.248 1.201  0.142  2.264  N7   9PP 3  
9PP C5   C5   C 0  1 Y N N -41.001 -10.090 219.389 1.838  0.108  1.067  C5   9PP 4  
9PP C6   C6   C 0  1 Y N N -42.015 -10.863 218.641 2.987  -0.538 0.579  C6   9PP 5  
9PP N6   N6   N 0  1 N N N -41.831 -11.621 217.656 3.738  -1.359 1.401  N6   9PP 6  
9PP N1   N1   N 0  1 Y N N -43.352 -10.679 219.148 3.335  -0.344 -0.688 N1   9PP 7  
9PP C2   C2   C 0  1 Y N N -43.672 -9.854  220.247 2.620  0.441  -1.483 C2   9PP 8  
9PP N2   N2   N 0  1 N N N -44.963 -9.762  220.622 3.026  0.610  -2.797 N2   9PP 9  
9PP N3   N3   N 0  1 Y N N -42.725 -9.136  220.950 1.532  1.067  -1.065 N3   9PP 10 
9PP C4   C4   C 0  1 Y N N -41.430 -9.294  220.476 1.109  0.925  0.187  C4   9PP 11 
9PP C10  C10  C 0  1 N N N -40.248 -7.779  222.058 -0.981 2.332  0.426  C10  9PP 12 
9PP C11  C11  C 0  1 N N S -39.367 -8.183  223.258 -2.089 1.522  -0.250 C11  9PP 13 
9PP C12  C12  C 0  1 N N N -40.060 -9.357  223.956 -3.113 2.476  -0.869 C12  9PP 14 
9PP O13  O13  O 0  1 N N N -39.282 -7.065  224.200 -2.735 0.696  0.721  O13  9PP 15 
9PP P    P    P 0  1 N N N -38.382 -4.729  224.581 -1.782 -1.562 -0.328 P    9PP 16 
9PP C14  C14  C 0  1 N N N -38.209 -6.112  223.881 -3.196 -0.468 0.031  C14  9PP 17 
9PP O2P  O2P  O 0  1 N N N -37.331 -3.799  224.126 -1.097 -1.988 1.015  O2P  9PP 18 
9PP O3P  O3P  O -1 1 N N N -39.709 -4.088  224.238 -2.288 -2.837 -1.084 O3P  9PP 19 
9PP O1P  O1P  O -1 1 N N N -38.325 -4.875  226.051 -0.747 -0.800 -1.224 O1P  9PP 20 
9PP H81  1H8  H 0  1 N N N -38.165 -8.818  220.353 -0.529 1.121  2.985  H81  9PP 21 
9PP HN61 1HN6 H 0  0 N N N -40.938 -11.800 217.242 3.474  -1.494 2.325  HN61 9PP 22 
9PP HN62 2HN6 H 0  0 N N N -42.690 -12.023 217.338 4.530  -1.800 1.054  HN62 9PP 23 
9PP HN21 1HN2 H 0  0 N N N -45.729 -10.233 220.185 3.821  0.159  -3.121 HN21 9PP 24 
9PP HN22 2HN2 H 0  0 N N N -45.031 -9.147  221.407 2.516  1.181  -3.392 HN22 9PP 25 
9PP H101 1H10 H 0  0 N N N -41.278 -7.740  222.442 -0.548 3.027  -0.294 H101 9PP 26 
9PP H102 2H10 H 0  0 N N N -39.862 -6.823  221.675 -1.399 2.891  1.264  H102 9PP 27 
9PP H111 1H11 H 0  0 N N N -38.355 -8.454  222.922 -1.657 0.896  -1.030 H111 9PP 28 
9PP H121 1H12 H 0  0 N N N -41.027 -9.024  224.361 -2.620 3.106  -1.610 H121 9PP 29 
9PP H122 2H12 H 0  0 N N N -39.425 -9.722  224.776 -3.902 1.899  -1.351 H122 9PP 30 
9PP H123 3H12 H 0  0 N N N -40.226 -10.168 223.232 -3.545 3.102  -0.089 H123 9PP 31 
9PP H141 1H14 H 0  0 N N N -38.240 -5.936  222.796 -3.916 -0.998 0.654  H141 9PP 32 
9PP H142 2H14 H 0  0 N N N -37.254 -6.547  224.211 -3.673 -0.172 -0.903 H142 9PP 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 
9PP N9  C8   SING Y N 1  
9PP N9  C4   SING Y N 2  
9PP N9  C10  SING N N 3  
9PP C8  N7   DOUB Y N 4  
9PP C8  H81  SING N N 5  
9PP N7  C5   SING Y N 6  
9PP C5  C6   SING Y N 7  
9PP C5  C4   DOUB Y N 8  
9PP C6  N6   SING N N 9  
9PP C6  N1   DOUB Y N 10 
9PP N6  HN61 SING N N 11 
9PP N6  HN62 SING N N 12 
9PP N1  C2   SING Y N 13 
9PP C2  N2   SING N N 14 
9PP C2  N3   DOUB Y N 15 
9PP N2  HN21 SING N N 16 
9PP N2  HN22 SING N N 17 
9PP N3  C4   SING Y N 18 
9PP C10 C11  SING N N 19 
9PP C10 H101 SING N N 20 
9PP C10 H102 SING N N 21 
9PP C11 C12  SING N N 22 
9PP C11 O13  SING N N 23 
9PP C11 H111 SING N N 24 
9PP C12 H121 SING N N 25 
9PP C12 H122 SING N N 26 
9PP C12 H123 SING N N 27 
9PP O13 C14  SING N N 28 
9PP P   C14  SING N N 29 
9PP P   O2P  DOUB N N 30 
9PP P   O3P  SING N N 31 
9PP P   O1P  SING N N 32 
9PP C14 H141 SING N N 33 
9PP C14 H142 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 
9PP SMILES           ACDLabs              10.04 [O-]P([O-])(=O)COC(C)Cn1c2nc(nc(c2nc1)N)N                                                                                                                        
9PP InChI            InChI                1.02b InChI=1/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/p-2/t5-/m0/s1/fC9H13N6O4P/h10-11H2/q-2 
9PP InChIKey         InChI                1.02b LWEKFDHXJHJYGB-PJTPASMBDW                                                                                                                                        
9PP SMILES_CANONICAL CACTVS               3.341 C[C@@H](Cn1cnc2c(N)nc(N)nc12)OC[P]([O-])([O-])=O                                                                                                                 
9PP SMILES           CACTVS               3.341 C[CH](Cn1cnc2c(N)nc(N)nc12)OC[P]([O-])([O-])=O                                                                                                                   
9PP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](Cn1cnc2c1nc(nc2N)N)OCP(=O)([O-])[O-]                                                                                                                     
9PP SMILES           "OpenEye OEToolkits" 1.5.0 CC(Cn1cnc2c1nc(nc2N)N)OCP(=O)([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 
9PP "SYSTEMATIC NAME" ACDLabs              10.04 {[(1S)-2-(2,6-diamino-9H-purin-9-yl)-1-methylethoxy]methyl}phosphonate 
9PP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9-[(2S)-2-(phosphonatomethoxy)propyl]purine-2,6-diamine                
# 
