data_PIC
# 
_chem_comp.id                                    PIC 
_chem_comp.name                                  "6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 F2 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-25 
_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                        302.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PIC 
_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        1BZJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PIC C1   C1   C 0 1 N N N 46.448 15.855 4.227  -0.112 0.832  -2.585 C1   PIC 1  
PIC C2   C2   C 0 1 Y N N 45.855 14.918 3.284  -0.326 0.585  -1.114 C2   PIC 2  
PIC C3   C3   C 0 1 Y N N 44.747 15.297 2.498  -1.608 0.308  -0.644 C3   PIC 3  
PIC C7   C7   C 0 1 Y N N 44.667 10.980 0.354  0.121  -0.054 3.818  C7   PIC 4  
PIC C8   C8   C 0 1 Y N N 45.782 10.611 1.130  1.411  0.226  3.331  C8   PIC 5  
PIC C9   C9   C 0 1 Y N N 46.365 11.467 2.057  1.621  0.451  2.009  C9   PIC 6  
PIC C10  C10  C 0 1 Y N N 45.845 12.741 2.212  0.543  0.406  1.107  C10  PIC 7  
PIC C11  C11  C 0 1 Y N N 46.410 13.632 3.130  0.736  0.635  -0.264 C11  PIC 8  
PIC C12  C12  C 0 1 N N N 44.062 10.009 -0.660 -0.080 -0.295 5.261  C12  PIC 9  
PIC C4   C4   C 0 1 Y N N 44.166 14.432 1.582  -1.835 0.081  0.678  C4   PIC 10 
PIC C5   C5   C 0 1 Y N N 44.707 13.144 1.422  -0.761 0.124  1.585  C5   PIC 11 
PIC C6   C6   C 0 1 Y N N 44.132 12.243 0.507  -0.960 -0.111 2.954  C6   PIC 12 
PIC O1   O1   O 0 1 N N N 43.055 10.337 -1.353 0.968  -0.246 6.105  O1   PIC 13 
PIC O2   O2   O 0 1 N N N 44.579 8.870  -0.761 -1.192 -0.537 5.687  O2   PIC 14 
PIC F1   F1   F 0 1 N N N 46.580 17.087 3.658  -1.265 1.403  -3.135 F1   PIC 15 
PIC F2   F2   F 0 1 N N N 47.697 15.434 4.535  0.968  1.703  -2.760 F2   PIC 16 
PIC P    P    P 0 1 N N N 45.423 16.066 5.700  0.240  -0.748 -3.422 P    PIC 17 
PIC OP1  OP1  O 0 1 N N N 46.064 17.035 6.625  1.504  -1.457 -2.719 OP1  PIC 18 
PIC OP2  OP2  O 0 1 N N N 45.368 14.854 6.569  -1.044 -1.712 -3.313 OP2  PIC 19 
PIC OP3  OP3  O 0 1 N N N 43.847 16.539 5.475  0.547  -0.494 -4.847 OP3  PIC 20 
PIC HC3  HC3  H 0 1 N N N 44.318 16.308 2.603  -2.434 0.274  -1.339 HC3  PIC 21 
PIC HC8  HC8  H 0 1 N N N 46.218 9.605  1.006  2.244  0.262  4.017  HC8  PIC 22 
PIC HC9  HC9  H 0 1 N N N 47.228 11.139 2.661  2.617  0.666  1.650  HC9  PIC 23 
PIC HC11 HC11 H 0 0 N N N 47.284 13.323 3.726  1.724  0.852  -0.644 HC11 PIC 24 
PIC HC4  HC4  H 0 1 N N N 43.292 14.761 0.993  -2.834 -0.131 1.028  HC4  PIC 25 
PIC HC6  HC6  H 0 1 N N N 43.253 12.529 -0.095 -1.947 -0.330 3.331  HC6  PIC 26 
PIC HO1  HO1  H 0 1 N N N 42.679 9.733  -1.983 0.836  -0.404 7.050  HO1  PIC 27 
PIC HOP1 HOP1 H 0 0 N N N 45.525 17.145 7.399  1.657  -2.287 -3.191 HOP1 PIC 28 
PIC HOP2 HOP2 H 0 0 N N N 44.829 14.964 7.343  -1.208 -1.853 -2.370 HOP2 PIC 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 
PIC C1  C2   SING N N 1  
PIC C1  F1   SING N N 2  
PIC C1  F2   SING N N 3  
PIC C1  P    SING N N 4  
PIC C2  C3   SING Y N 5  
PIC C2  C11  DOUB Y N 6  
PIC C3  C4   DOUB Y N 7  
PIC C3  HC3  SING N N 8  
PIC C7  C8   SING Y N 9  
PIC C7  C12  SING N N 10 
PIC C7  C6   DOUB Y N 11 
PIC C8  C9   DOUB Y N 12 
PIC C8  HC8  SING N N 13 
PIC C9  C10  SING Y N 14 
PIC C9  HC9  SING N N 15 
PIC C10 C11  SING Y N 16 
PIC C10 C5   DOUB Y N 17 
PIC C11 HC11 SING N N 18 
PIC C12 O1   SING N N 19 
PIC C12 O2   DOUB N N 20 
PIC C4  C5   SING Y N 21 
PIC C4  HC4  SING N N 22 
PIC C5  C6   SING Y N 23 
PIC C6  HC6  SING N N 24 
PIC O1  HO1  SING N N 25 
PIC P   OP1  SING N N 26 
PIC P   OP2  SING N N 27 
PIC P   OP3  DOUB N N 28 
PIC OP1 HOP1 SING N N 29 
PIC OP2 HOP2 SING N N 30 
# 
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 
PIC SMILES           ACDLabs              10.04 FC(F)(c2ccc1c(ccc(c1)C(=O)O)c2)P(=O)(O)O                                                                              
PIC InChI            InChI                1.02b InChI=1/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)/f/h15,17-18H 
PIC InChIKey         InChI                1.02b NKGNOWNPXBURRW-PEXXNLCRCL                                                                                             
PIC SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O                                                                              
PIC SMILES           CACTVS               3.341 OC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O                                                                              
PIC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)O                                                                              
PIC SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=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 
PIC "SYSTEMATIC NAME" ACDLabs              10.04 "6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid" 
PIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(difluoro-phosphono-methyl)naphthalene-2-carboxylic acid" 
# 
