data_FII
# 
_chem_comp.id                                    FII 
_chem_comp.name                                  "[(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H30 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "FPP ANALOG" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-27 
_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                        359.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FII 
_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        1D8D 
_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 
FII C1   C1   C 0 1 N N N 97.382  26.331 34.422 -1.279 1.156  9.914  C1   FII 1  
FII C2   C2   C 0 1 N N N 97.517  27.501 33.468 -1.056 1.102  8.425  C2   FII 2  
FII C6   C6   C 0 1 N N N 96.215  28.205 33.205 -0.405 2.262  7.717  C6   FII 3  
FII C10  C10  C 0 1 N N N 98.670  27.912 32.886 -1.428 0.045  7.745  C10  FII 4  
FII C11  C11  C 0 1 N N N 100.035 27.297 33.066 -1.092 -0.064 6.280  C11  FII 5  
FII C12  C12  C 0 1 N N N 100.711 27.088 31.711 -0.354 -1.379 6.024  C12  FII 6  
FII C15  C15  C 0 1 N N N 102.130 26.549 31.789 -0.018 -1.490 4.559  C15  FII 7  
FII C18  C18  C 0 1 N N N 102.674 26.124 30.434 -0.990 -2.143 3.610  C18  FII 8  
FII C22  C22  C 0 1 N N N 102.861 26.448 32.938 1.118  -1.018 4.111  C22  FII 9  
FII C23  C23  C 0 1 N N N 104.280 25.903 32.980 1.400  -1.013 2.630  C23  FII 10 
FII C24  C24  C 0 1 N N N 104.786 25.657 34.390 1.771  0.403  2.187  C24  FII 11 
FII C27  C27  C 0 1 N N N 106.238 25.224 34.424 2.053  0.408  0.706  C27  FII 12 
FII C30  C30  C 0 1 N N N 107.230 26.303 34.102 3.451  0.156  0.205  C30  FII 13 
FII C34  C34  C 0 1 N N N 106.616 23.966 34.722 1.082  0.632  -0.143 C34  FII 14 
FII C35  C35  C 0 1 N N N 108.061 23.510 34.763 1.338  0.525  -1.625 C35  FII 15 
FII O36  O36  O 0 1 N N N 108.227 22.339 33.981 0.269  -0.194 -2.242 O36  FII 16 
FII N42  N42  N 0 1 N N N 108.094 22.651 32.623 0.566  -0.261 -3.625 N42  FII 17 
FII C43  C43  C 0 1 N N N 109.178 22.844 31.849 -0.278 -0.891 -4.466 C43  FII 18 
FII O44  O44  O 0 1 N N N 110.345 22.803 32.229 -1.292 -1.399 -4.038 O44  FII 19 
FII C45  C45  C 0 1 N N N 108.815 23.063 30.387 0.037  -0.962 -5.937 C45  FII 20 
FII P46  P46  P 0 1 N N N 109.991 24.160 29.544 -0.680 0.482  -6.784 P46  FII 21 
FII O49  O49  O 0 1 N N N 109.425 24.481 28.239 -0.106 1.723  -6.216 O49  FII 22 
FII O50  O50  O 0 1 N N N 111.276 23.511 29.357 -0.342 0.406  -8.357 O50  FII 23 
FII O51  O51  O 0 1 N N N 110.180 25.363 30.347 -2.277 0.487  -6.578 O51  FII 24 
FII H11  1H1  H 0 1 N N N 98.347  25.808 34.617 -0.745 0.335  10.392 H11  FII 25 
FII H12  2H1  H 0 1 N N N 96.904  26.651 35.377 -0.908 2.105  10.303 H12  FII 26 
FII H13  3H1  H 0 1 N N N 96.608  25.613 34.061 -2.344 1.069  10.126 H13  FII 27 
FII H61  1H6  H 0 1 N N N 96.314  29.065 32.503 -1.051 2.602  6.907  H61  FII 28 
FII H62  2H6  H 0 1 N N N 95.441  27.487 32.844 -0.250 3.078  8.423  H62  FII 29 
FII H63  3H6  H 0 1 N N N 95.737  28.525 34.160 0.554  1.947  7.309  H63  FII 30 
FII H101 1H10 H 0 0 N N N 98.489  28.785 32.237 -1.976 -0.745 8.235  H101 FII 31 
FII H111 1H11 H 0 0 N N N 100.671 27.895 33.758 -2.011 -0.043 5.694  H111 FII 32 
FII H112 2H11 H 0 0 N N N 99.989  26.352 33.656 -0.457 0.771  5.989  H112 FII 33 
FII H121 1H12 H 0 0 N N N 100.083 26.434 31.061 0.564  -1.400 6.610  H121 FII 34 
FII H122 2H12 H 0 0 N N N 100.686 28.030 31.116 -0.990 -2.216 6.315  H122 FII 35 
FII H181 1H18 H 0 0 N N N 103.715 25.728 30.491 -0.488 -2.947 3.073  H181 FII 36 
FII H182 2H18 H 0 0 N N N 101.994 25.389 29.943 -1.829 -2.550 4.174  H182 FII 37 
FII H183 3H18 H 0 0 N N N 102.603 26.956 29.696 -1.355 -1.403 2.898  H183 FII 38 
FII H221 1H22 H 0 0 N N N 102.309 26.803 33.824 1.853  -0.633 4.802  H221 FII 39 
FII H231 1H23 H 0 0 N N N 104.368 24.980 32.360 2.227  -1.689 2.415  H231 FII 40 
FII H232 2H23 H 0 0 N N N 104.977 26.568 32.419 0.512  -1.342 2.090  H232 FII 41 
FII H241 1H24 H 0 0 N N N 104.620 26.550 35.035 0.944  1.079  2.402  H241 FII 42 
FII H242 2H24 H 0 0 N N N 104.137 24.924 34.925 2.659  0.732  2.727  H242 FII 43 
FII H301 1H30 H 0 0 N N N 108.298 25.984 34.127 4.106  -0.059 1.048  H301 FII 44 
FII H302 2H30 H 0 0 N N N 106.989 26.765 33.116 3.445  -0.693 -0.476 H302 FII 45 
FII H303 3H30 H 0 0 N N N 107.074 27.180 34.771 3.814  1.040  -0.319 H303 FII 46 
FII H341 1H34 H 0 0 N N N 105.750 23.315 34.930 0.098  0.894  0.216  H341 FII 47 
FII H351 1H35 H 0 0 N N N 108.762 24.320 34.454 1.401  1.524  -2.056 H351 FII 48 
FII H352 2H35 H 0 0 N N N 108.423 23.368 35.807 2.277  -0.003 -1.793 H352 FII 49 
FII HN1  1HN  H 0 1 N N N 107.178 22.740 32.183 1.378  0.144  -3.967 HN1  FII 50 
FII H451 1H45 H 0 0 N N N 108.711 22.092 29.847 1.118  -0.965 -6.077 H451 FII 51 
FII H452 2H45 H 0 0 N N N 107.769 23.436 30.282 -0.385 -1.876 -6.356 H452 FII 52 
FII H501 1H50 H 0 0 N N N 111.891 24.084 28.915 -0.739 1.187  -8.766 H501 FII 53 
FII H511 1H51 H 0 0 N N N 110.795 25.936 29.905 -2.610 -0.335 -6.961 H511 FII 54 
# 
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 
FII C1  C2   SING N N 1  
FII C1  H11  SING N N 2  
FII C1  H12  SING N N 3  
FII C1  H13  SING N N 4  
FII C2  C6   SING N N 5  
FII C2  C10  DOUB N N 6  
FII C6  H61  SING N N 7  
FII C6  H62  SING N N 8  
FII C6  H63  SING N N 9  
FII C10 C11  SING N N 10 
FII C10 H101 SING N N 11 
FII C11 C12  SING N N 12 
FII C11 H111 SING N N 13 
FII C11 H112 SING N N 14 
FII C12 C15  SING N N 15 
FII C12 H121 SING N N 16 
FII C12 H122 SING N N 17 
FII C15 C18  SING N N 18 
FII C15 C22  DOUB N E 19 
FII C18 H181 SING N N 20 
FII C18 H182 SING N N 21 
FII C18 H183 SING N N 22 
FII C22 C23  SING N N 23 
FII C22 H221 SING N N 24 
FII C23 C24  SING N N 25 
FII C23 H231 SING N N 26 
FII C23 H232 SING N N 27 
FII C24 C27  SING N N 28 
FII C24 H241 SING N N 29 
FII C24 H242 SING N N 30 
FII C27 C30  SING N N 31 
FII C27 C34  DOUB N E 32 
FII C30 H301 SING N N 33 
FII C30 H302 SING N N 34 
FII C30 H303 SING N N 35 
FII C34 C35  SING N N 36 
FII C34 H341 SING N N 37 
FII C35 O36  SING N N 38 
FII C35 H351 SING N N 39 
FII C35 H352 SING N N 40 
FII O36 N42  SING N N 41 
FII N42 C43  SING N N 42 
FII N42 HN1  SING N N 43 
FII C43 O44  DOUB N N 44 
FII C43 C45  SING N N 45 
FII C45 P46  SING N N 46 
FII C45 H451 SING N N 47 
FII C45 H452 SING N N 48 
FII P46 O49  DOUB N N 49 
FII P46 O50  SING N N 50 
FII P46 O51  SING N N 51 
FII O50 H501 SING N N 52 
FII O51 H511 SING N N 53 
# 
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 
FII SMILES           ACDLabs              10.04 O=C(NOC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)CP(=O)(O)O                                                                                                                      
FII InChI            InChI                1.02b InChI=1/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+/f/h18,20-21H 
FII InChIKey         InChI                1.02b JAOBYUCYSAOLHS-YEWJROCVDB                                                                                                                                            
FII SMILES_CANONICAL CACTVS               3.341 CC(C)=CCC\C(C)=C\CC\C(C)=C\CONC(=O)C[P](O)(O)=O                                                                                                                      
FII SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCONC(=O)C[P](O)(O)=O                                                                                                                          
FII SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=CCC/C(=C/CC/C(=C/CONC(=O)CP(=O)(O)O)/C)/C)C                                                                                                                      
FII SMILES           "OpenEye OEToolkits" 1.5.0 CC(=CCCC(=CCCC(=CCONC(=O)CP(=O)(O)O)C)C)C                                                                                                                            
# 
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 
FII "SYSTEMATIC NAME" ACDLabs              10.04 "[2-oxo-2-({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}amino)ethyl]phosphonic acid" 
FII "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-oxo-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]amino]ethyl]phosphonic acid"        
# 
