data_NI9
# 
_chem_comp.id                                    NI9 
_chem_comp.name                                  3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 F N O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2007-01-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        302.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NI9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
NI9 C1  C1  C 0 1 N N N 27.043 -14.408 10.042 0.944  -1.766 -0.884 C1  NI9 1  
NI9 O1  O1  O 0 1 N N N 26.946 -15.845 7.696  3.654  -1.798 -0.910 O1  NI9 2  
NI9 O2  O2  O 0 1 N N N 27.877 -13.230 10.095 -0.084 -1.782 -1.889 O2  NI9 3  
NI9 C2  C2  C 0 1 N N N 27.934 -15.690 10.233 0.975  -0.306 -0.398 C2  NI9 4  
NI9 O3  O3  O 0 1 N N N 24.908 -14.622 8.287  2.469  -1.053 -3.012 O3  NI9 5  
NI9 C3  C3  C 0 1 Y N N 28.531 -17.194 12.030 -0.517 -0.035 1.477  C3  NI9 6  
NI9 P1  P1  P 0 1 N N N 25.604 -14.296 11.192 0.241  -2.898 0.367  P1  NI9 7  
NI9 P2  P2  P 0 1 N N N 26.425 -14.541 8.279  2.419  -2.199 -1.874 P2  NI9 8  
NI9 O4  O4  O 0 1 N N N 26.185 -14.179 12.615 1.328  -2.876 1.562  O4  NI9 9  
NI9 O5  O5  O 0 1 N N N 26.927 -13.432 7.500  2.452  -3.611 -2.379 O5  NI9 10 
NI9 O6  O6  O 0 1 N N N 24.815 -13.058 10.875 -1.171 -2.595 0.774  O6  NI9 11 
NI9 O7  O7  O 0 1 N N N 24.769 -15.556 11.097 0.455  -4.364 -0.283 O7  NI9 12 
NI9 N   N   N 1 1 Y N N 28.552 -15.900 11.586 -0.316 0.137  0.172  N   NI9 13 
NI9 F   F   F 0 1 N N N 29.084 -18.728 13.718 -1.947 0.211  3.348  F   NI9 14 
NI9 C4  C4  C 0 1 Y N N 29.654 -16.443 14.034 -2.681 0.951  1.218  C4  NI9 15 
NI9 C5  C5  C 0 1 Y N N 29.108 -14.849 12.316 -1.208 0.685  -0.649 C5  NI9 16 
NI9 C6  C6  C 0 1 Y N N 29.670 -15.126 13.570 -2.428 1.111  -0.141 C6  NI9 17 
NI9 C7  C7  C 0 1 Y N N 29.089 -17.463 13.263 -1.718 0.372  2.039  C7  NI9 18 
NI9 HO1 HO1 H 0 1 N N N 27.055 -15.751 6.757  4.570  -1.974 -1.214 HO1 NI9 19 
NI9 HO2 HO2 H 0 1 N N N 28.060 -13.012 11.001 -0.143 -2.691 -2.229 HO2 NI9 20 
NI9 H21 1H2 H 0 1 N N N 27.291 -16.560 10.035 1.746  -0.159 0.368  H21 NI9 21 
NI9 H22 2H2 H 0 1 N N N 28.782 -15.557 9.546  1.230  0.379  -1.216 H22 NI9 22 
NI9 HO3 HO3 H 0 1 N N N 24.596 -14.639 9.184  3.169  -1.093 -3.697 HO3 NI9 23 
NI9 H3  H3  H 0 1 N N N 28.091 -17.980 11.434 0.276  -0.493 2.055  H3  NI9 24 
NI9 HO4 HO4 H 0 1 N N N 27.134 -14.155 12.569 1.150  -3.393 2.376  HO4 NI9 25 
NI9 HO7 HO7 H 0 1 N N N 24.594 -15.752 10.184 0.118  -5.149 0.197  HO7 NI9 26 
NI9 H4  H4  H 0 1 N N N 30.082 -16.676 14.998 -3.628 1.276  1.637  H4  NI9 27 
NI9 H5  H5  H 0 1 N N N 29.105 -13.843 11.923 -0.943 0.776  -1.695 H5  NI9 28 
NI9 H6  H6  H 0 1 N N N 30.106 -14.337 14.165 -3.170 1.560  -0.792 H6  NI9 29 
# 
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 
NI9 C1 P2  SING N N 1  
NI9 C1 O2  SING N N 2  
NI9 C1 C2  SING N N 3  
NI9 C1 P1  SING N N 4  
NI9 O1 P2  SING N N 5  
NI9 O1 HO1 SING N N 6  
NI9 O2 HO2 SING N N 7  
NI9 C2 N   SING N N 8  
NI9 C2 H21 SING N N 9  
NI9 C2 H22 SING N N 10 
NI9 O3 P2  SING N N 11 
NI9 O3 HO3 SING N N 12 
NI9 C3 N   DOUB Y N 13 
NI9 C3 C7  SING Y N 14 
NI9 C3 H3  SING N N 15 
NI9 P1 O6  DOUB N N 16 
NI9 P1 O7  SING N N 17 
NI9 P1 O4  SING N N 18 
NI9 P2 O5  DOUB N N 19 
NI9 O4 HO4 SING N N 20 
NI9 O7 HO7 SING N N 21 
NI9 N  C5  SING Y N 22 
NI9 F  C7  SING N N 23 
NI9 C4 C7  DOUB Y N 24 
NI9 C4 C6  SING Y N 25 
NI9 C4 H4  SING N N 26 
NI9 C5 C6  DOUB Y N 27 
NI9 C5 H5  SING N N 28 
NI9 C6 H6  SING N N 29 
# 
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 
NI9 SMILES           ACDLabs              10.04 Fc1ccc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O                                                                                                     
NI9 InChI            InChI                1.02b InChI=1/C7H10FNO7P2/c8-6-2-1-3-9(4-6)5-7(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H3-,11,12,13,14,15,16)/p+1/fC7H11FNO7P2/h11-12,14-15H/q+1 
NI9 InChIKey         InChI                1.02b LSEAIOLITUIQJU-VDHMPTKUCW                                                                                                                   
NI9 SMILES_CANONICAL CACTVS               3.341 OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O)(O)=O                                                                                                 
NI9 SMILES           CACTVS               3.341 OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O)(O)=O                                                                                                 
NI9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O)F                                                                                                   
NI9 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O)F                                                                                                   
# 
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 
NI9 "SYSTEMATIC NAME" ACDLabs              10.04 3-fluoro-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium                         
NI9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid" 
# 
