data_FNP
# 
_chem_comp.id                                    FNP 
_chem_comp.name                                  "{[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUORO-METHYL}-PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 F4 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-06 
_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                        388.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FNP 
_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        1KAK 
_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 
FNP C1  C1  C 0 1 N N N 24.390 19.753 2.617  -0.351 0.898  3.574  C1  FNP 1  
FNP C2  C2  C 0 1 Y N N 25.665 24.469 -0.901 0.506  -0.571 -2.325 C2  FNP 2  
FNP C3  C3  C 0 1 Y N N 24.995 25.362 -0.079 1.898  -0.504 -2.314 C3  FNP 3  
FNP C4  C4  C 0 1 Y N N 24.277 24.953 1.029  2.575  -0.182 -1.179 C4  FNP 4  
FNP C5  C5  C 0 1 Y N N 24.210 23.591 1.359  1.864  0.087  0.002  C5  FNP 5  
FNP C6  C6  C 0 1 Y N N 23.486 23.155 2.480  2.529  0.423  1.194  C6  FNP 6  
FNP C7  C7  C 0 1 Y N N 23.431 21.819 2.790  1.807  0.677  2.319  C7  FNP 7  
FNP C8  C8  C 0 1 Y N N 24.070 20.885 2.033  0.415  0.610  2.309  C8  FNP 8  
FNP C9  C9  C 0 1 Y N N 24.809 21.285 0.890  -0.262 0.283  1.174  C9  FNP 9  
FNP C10 C10 C 0 1 Y N N 24.881 22.645 0.548  0.448  0.019  -0.008 C10 FNP 10 
FNP C11 C11 C 0 1 Y N N 25.600 23.098 -0.575 -0.216 -0.316 -1.199 C11 FNP 11 
FNP C12 C12 C 0 1 N N N 26.035 24.882 -2.103 -0.210 -0.930 -3.601 C12 FNP 12 
FNP F1  F1  F 0 1 N N N 24.448 18.647 1.653  -1.609 1.417  3.249  F1  FNP 13 
FNP F2  F2  F 0 1 N N N 25.539 19.851 3.222  0.353  1.830  4.344  F2  FNP 14 
FNP P1  P1  P 0 1 N N N 23.169 18.777 3.641  -0.557 -0.643 4.524  P1  FNP 15 
FNP OP1 OP1 O 0 1 N N N 21.960 19.573 3.928  -1.209 -0.341 5.818  OP1 FNP 16 
FNP OP2 OP2 O 0 1 N N N 23.782 18.372 4.938  0.886  -1.304 4.793  OP2 FNP 17 
FNP OP3 OP3 O 0 1 N N N 22.735 17.533 2.941  -1.471 -1.671 3.688  OP3 FNP 18 
FNP F3  F3  F 0 1 N N N 25.057 25.829 -2.691 0.626  -1.718 -4.399 F3  FNP 19 
FNP F4  F4  F 0 1 N N N 26.218 23.889 -2.931 -1.373 -1.646 -3.297 F4  FNP 20 
FNP P2  P2  P 0 1 N N N 27.309 26.206 -2.326 -0.651 0.592  -4.500 P2  FNP 21 
FNP OP4 OP4 O 0 1 N N N 27.081 27.311 -1.359 -1.381 0.240  -5.738 OP4 FNP 22 
FNP OP5 OP5 O 0 1 N N N 27.246 26.778 -3.694 -1.586 1.514  -3.568 OP5 FNP 23 
FNP OP6 OP6 O 0 1 N N N 28.676 25.662 -2.121 0.689  1.399  -4.879 OP6 FNP 24 
FNP HC3 HC3 H 0 1 N N N 25.036 26.416 -0.313 2.447  -0.711 -3.221 HC3 FNP 25 
FNP HC4 HC4 H 0 1 N N N 23.767 25.682 1.641  3.654  -0.133 -1.186 HC4 FNP 26 
FNP HC6 HC6 H 0 1 N N N 22.971 23.873 3.101  3.607  0.479  1.216  HC6 FNP 27 
FNP HC7 HC7 H 0 1 N N N 22.868 21.501 3.655  2.320  0.935  3.234  HC7 FNP 28 
FNP HC9 HC9 H 0 1 N N N 25.314 20.546 0.285  -1.341 0.231  1.182  HC9 FNP 29 
FNP H11 H11 H 0 1 N N N 26.112 22.381 -1.200 -1.294 -0.371 -1.222 H11 FNP 30 
FNP HO2 HO2 H 0 1 N N N 24.722 18.286 4.831  0.732  -2.115 5.297  HO2 FNP 31 
FNP HO3 HO3 H 0 1 N N N 22.643 17.708 2.012  -1.011 -1.840 2.855  HO3 FNP 32 
FNP HO5 HO5 H 0 1 N N N 27.233 27.726 -3.641 -1.795 2.307  -4.080 HO5 FNP 33 
FNP HO6 HO6 H 0 1 N N N 29.101 25.546 -2.963 1.089  1.684  -4.046 HO6 FNP 34 
# 
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 
FNP C1  C8  SING N N 1  
FNP C1  F1  SING N N 2  
FNP C1  F2  SING N N 3  
FNP C1  P1  SING N N 4  
FNP C2  C3  DOUB Y N 5  
FNP C2  C11 SING Y N 6  
FNP C2  C12 SING N N 7  
FNP C3  C4  SING Y N 8  
FNP C3  HC3 SING N N 9  
FNP C4  C5  DOUB Y N 10 
FNP C4  HC4 SING N N 11 
FNP C5  C6  SING Y N 12 
FNP C5  C10 SING Y N 13 
FNP C6  C7  DOUB Y N 14 
FNP C6  HC6 SING N N 15 
FNP C7  C8  SING Y N 16 
FNP C7  HC7 SING N N 17 
FNP C8  C9  DOUB Y N 18 
FNP C9  C10 SING Y N 19 
FNP C9  HC9 SING N N 20 
FNP C10 C11 DOUB Y N 21 
FNP C11 H11 SING N N 22 
FNP C12 F3  SING N N 23 
FNP C12 F4  SING N N 24 
FNP C12 P2  SING N N 25 
FNP P1  OP1 DOUB N N 26 
FNP P1  OP2 SING N N 27 
FNP P1  OP3 SING N N 28 
FNP OP2 HO2 SING N N 29 
FNP OP3 HO3 SING N N 30 
FNP P2  OP4 DOUB N N 31 
FNP P2  OP5 SING N N 32 
FNP P2  OP6 SING N N 33 
FNP OP5 HO5 SING N N 34 
FNP OP6 HO6 SING N N 35 
# 
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 
FNP SMILES           ACDLabs              10.04 FC(F)(c1cc2c(cc1)ccc(c2)C(F)(F)P(=O)(O)O)P(=O)(O)O                                                                                        
FNP InChI            InChI                1.02b InChI=1/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H 
FNP InChIKey         InChI                1.02b VHKBLEYUHBIBNR-UCSXNXESCH                                                                                                                 
FNP SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)[P](O)(O)=O                                                                                      
FNP SMILES           CACTVS               3.341 O[P](O)(=O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)[P](O)(O)=O                                                                                      
FNP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1ccc(c2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O                                                                                        
FNP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1ccc(c2)C(F)(F)P(=O)(O)O)C(F)(F)P(=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 
FNP "SYSTEMATIC NAME" ACDLabs              10.04 "[naphthalene-2,7-diylbis(difluoromethanediyl)]bis(phosphonic acid)"              
FNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[7-(difluoro-phosphono-methyl)naphthalen-2-yl]-difluoro-methyl]phosphonic acid" 
# 
