data_HA1
# 
_chem_comp.id                                    HA1 
_chem_comp.name                                  9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 F2 N5 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-17 
_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                        337.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HA1 
_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        1V48 
_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 
HA1 N9   N9   N 0 1 Y N N 72.365 46.488 50.086 -1.209 0.547  -2.425 N9   HA1 1  
HA1 C8   C8   C 0 1 Y N N 71.103 46.989 50.343 -2.365 0.033  -2.937 C8   HA1 2  
HA1 N7   N7   N 0 1 Y N N 71.051 48.270 50.089 -2.134 -0.493 -4.104 N7   HA1 3  
HA1 C5   C5   C 0 1 Y N N 72.295 48.654 49.653 -0.822 -0.349 -4.410 C5   HA1 4  
HA1 C6   C6   C 0 1 N N N 72.805 49.945 49.238 -0.022 -0.718 -5.517 C6   HA1 5  
HA1 O6   O6   O 0 1 N N N 72.175 51.016 49.191 -0.507 -1.301 -6.471 O6   HA1 6  
HA1 N1   N1   N 0 1 N N N 74.180 49.912 48.854 1.291  -0.403 -5.492 N1   HA1 7  
HA1 C2   C2   C 0 1 N N N 74.978 48.745 48.873 1.824  0.243  -4.417 C2   HA1 8  
HA1 N2   N2   N 0 1 N N N 76.284 48.848 48.480 3.163  0.545  -4.418 N2   HA1 9  
HA1 N3   N3   N 0 1 N N N 74.486 47.515 49.270 1.092  0.591  -3.383 N3   HA1 10 
HA1 C4   C4   C 0 1 Y N N 73.145 47.550 49.644 -0.216 0.318  -3.339 C4   HA1 11 
HA1 C10  C10  C 0 1 N N N 72.650 45.132 50.212 -1.058 1.223  -1.134 C10  HA1 12 
HA1 C11  C11  C 0 1 N N N 73.407 44.840 51.534 -0.719 0.191  -0.055 C11  HA1 13 
HA1 C12  C12  C 0 1 N N N 74.364 43.642 51.335 -0.562 0.897  1.292  C12  HA1 14 
HA1 C13  C13  C 0 1 N N N 73.601 42.374 50.835 -0.224 -0.134 2.371  C13  HA1 15 
HA1 C14  C14  C 0 1 N N N 74.471 41.099 50.988 -0.066 0.570  3.719  C14  HA1 16 
HA1 F15  F15  F 0 1 N N N 74.494 40.740 52.283 0.964  1.513  3.635  F15  HA1 17 
HA1 F16  F16  F 0 1 N N N 75.727 41.368 50.597 -1.262 1.216  4.051  F16  HA1 18 
HA1 P    P    P 0 1 N N N 73.918 39.967 50.136 0.336  -0.657 5.004  P    HA1 19 
HA1 O2P  O2P  O 0 1 N N N 72.453 39.805 50.364 -0.849 -1.742 5.101  O2P  HA1 20 
HA1 O1P  O1P  O 0 1 N N N 74.170 40.264 48.697 0.489  0.024  6.309  O1P  HA1 21 
HA1 O3P  O3P  O 0 1 N N N 74.621 38.686 50.498 1.713  -1.400 4.623  O3P  HA1 22 
HA1 H8   H8   H 0 1 N N N 70.229 46.426 50.712 -3.326 0.059  -2.446 H8   HA1 23 
HA1 HN1  HN1  H 0 1 N N N 74.621 50.779 48.546 1.860  -0.646 -6.240 HN1  HA1 24 
HA1 HN21 1HN2 H 0 0 N N N 76.742 49.573 49.032 3.556  1.008  -3.662 HN21 HA1 25 
HA1 HN22 2HN2 H 0 0 N N N 76.860 48.006 48.494 3.717  0.291  -5.173 HN22 HA1 26 
HA1 H101 1H10 H 0 0 N N N 73.207 44.746 49.327 -0.255 1.957  -1.199 H101 HA1 27 
HA1 H102 2H10 H 0 0 N N N 71.730 44.509 50.120 -1.990 1.726  -0.876 H102 HA1 28 
HA1 H111 1H11 H 0 0 N N N 72.710 44.683 52.390 -1.522 -0.542 0.009  H111 HA1 29 
HA1 H112 2H11 H 0 0 N N N 73.938 45.741 51.921 0.212  -0.311 -0.313 H112 HA1 30 
HA1 H121 1H12 H 0 0 N N N 74.947 43.428 52.261 0.240  1.631  1.227  H121 HA1 31 
HA1 H122 2H12 H 0 0 N N N 75.208 43.904 50.656 -1.494 1.399  1.550  H122 HA1 32 
HA1 H131 1H13 H 0 0 N N N 73.239 42.500 49.788 -1.026 -0.868 2.436  H131 HA1 33 
HA1 H132 2H13 H 0 0 N N N 72.616 42.261 51.344 0.708  -0.637 2.113  H132 HA1 34 
HA1 H2P  H2P  H 0 1 N N N 72.108 39.098 49.832 -0.596 -2.371 5.790  H2P  HA1 35 
HA1 H3P  H3P  H 0 1 N N N 74.276 37.979 49.966 1.571  -1.831 3.769  H3P  HA1 36 
# 
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 
HA1 N9  C8   SING Y N 1  
HA1 N9  C4   SING Y N 2  
HA1 N9  C10  SING N N 3  
HA1 C8  N7   DOUB Y N 4  
HA1 C8  H8   SING N N 5  
HA1 N7  C5   SING Y N 6  
HA1 C5  C6   SING N N 7  
HA1 C5  C4   DOUB Y N 8  
HA1 C6  O6   DOUB N N 9  
HA1 C6  N1   SING N N 10 
HA1 N1  C2   SING N N 11 
HA1 N1  HN1  SING N N 12 
HA1 C2  N2   SING N N 13 
HA1 C2  N3   DOUB N N 14 
HA1 N2  HN21 SING N N 15 
HA1 N2  HN22 SING N N 16 
HA1 N3  C4   SING N N 17 
HA1 C10 C11  SING N N 18 
HA1 C10 H101 SING N N 19 
HA1 C10 H102 SING N N 20 
HA1 C11 C12  SING N N 21 
HA1 C11 H111 SING N N 22 
HA1 C11 H112 SING N N 23 
HA1 C12 C13  SING N N 24 
HA1 C12 H121 SING N N 25 
HA1 C12 H122 SING N N 26 
HA1 C13 C14  SING N N 27 
HA1 C13 H131 SING N N 28 
HA1 C13 H132 SING N N 29 
HA1 C14 F15  SING N N 30 
HA1 C14 F16  SING N N 31 
HA1 C14 P    SING N N 32 
HA1 P   O2P  SING N N 33 
HA1 P   O1P  DOUB N N 34 
HA1 P   O3P  SING N N 35 
HA1 O2P H2P  SING N N 36 
HA1 O3P H3P  SING N N 37 
# 
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 
HA1 SMILES           ACDLabs              10.04 FC(F)(P(=O)(O)O)CCCCn1c2N=C(NC(=O)c2nc1)N                                                                                                      
HA1 InChI            InChI                1.02b InChI=1/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)/f/h16,19-20H,13H2 
HA1 InChIKey         InChI                1.02b JANQQPWTLXUSCD-MUMOJEIYCH                                                                                                                      
HA1 SMILES_CANONICAL CACTVS               3.341 NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C(=O)N1                                                                                                    
HA1 SMILES           CACTVS               3.341 NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C(=O)N1                                                                                                    
HA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)N                                                                                                      
HA1 SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)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 
HA1 "SYSTEMATIC NAME" ACDLabs              10.04 "[5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid" 
HA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoro-pentyl]phosphonic acid"            
# 
