data_YI1
# 
_chem_comp.id                                    YI1 
_chem_comp.name                                  "[4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 F2 N O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2010-12-14 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        330.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YI1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2Y2F 
_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 
YI1 FAG  FAG  F 0 1 N N N -4.692 9.810  -26.807 -4.006 -0.443 -1.670 FAG  YI1 1  
YI1 CAE  CAE  C 0 1 N N N -4.399 9.170  -25.668 -3.045 0.235  -0.913 CAE  YI1 2  
YI1 FAF  FAF  F 0 1 N N N -3.849 7.986  -25.878 -2.502 1.276  -1.674 FAF  YI1 3  
YI1 PAB  PAB  P 0 1 N N N -5.970 8.806  -24.730 -3.824 0.921  0.585  PAB  YI1 4  
YI1 OAC  OAC  O 0 1 N N N -5.497 8.219  -23.434 -4.940 1.812  0.197  OAC  YI1 5  
YI1 OAA  OAA  O 0 1 N N N -6.769 10.121 -24.562 -4.389 -0.282 1.495  OAA  YI1 6  
YI1 OAD  OAD  O 0 1 N N N -6.598 7.788  -25.666 -2.733 1.760  1.421  OAD  YI1 7  
YI1 CAH  CAH  C 0 1 Y N N -3.356 10.043 -24.977 -1.950 -0.722 -0.517 CAH  YI1 8  
YI1 CAJ  CAJ  C 0 1 Y N N -2.571 9.550  -23.938 -2.244 -2.057 -0.303 CAJ  YI1 9  
YI1 CAK  CAK  C 0 1 Y N N -1.627 10.380 -23.336 -1.244 -2.940 0.060  CAK  YI1 10 
YI1 CAL  CAL  C 0 1 Y N N -1.436 11.691 -23.788 0.054  -2.494 0.212  CAL  YI1 11 
YI1 CAM  CAM  C 0 1 Y N N -2.177 12.195 -24.852 0.355  -1.151 -0.002 CAM  YI1 12 
YI1 CAI  CAI  C 0 1 Y N N -3.141 11.352 -25.443 -0.655 -0.266 -0.374 CAI  YI1 13 
YI1 CAN  CAN  C 0 1 Y N N -1.979 13.515 -25.327 1.748  -0.665 0.160  CAN  YI1 14 
YI1 CAQ  CAQ  C 0 1 Y N N -2.692 13.987 -26.433 2.759  -1.551 0.526  CAQ  YI1 15 
YI1 CAR  CAR  C 0 1 Y N N -2.542 15.276 -26.921 4.053  -1.094 0.675  CAR  YI1 16 
YI1 CAS  CAS  C 0 1 Y N N -1.634 16.143 -26.348 4.346  0.241  0.461  CAS  YI1 17 
YI1 CAP  CAP  C 0 1 Y N N -0.897 15.699 -25.250 3.346  1.124  0.097  CAP  YI1 18 
YI1 CAO  CAO  C 0 1 Y N N -1.059 14.405 -24.745 2.050  0.677  -0.060 CAO  YI1 19 
YI1 CAT  CAT  C 0 1 N N N -1.538 17.536 -26.937 5.761  0.734  0.626  CAT  YI1 20 
YI1 OAU  OAU  O 0 1 N N N -0.189 17.956 -27.035 6.451  0.628  -0.621 OAU  YI1 21 
YI1 NAV  NAV  N 1 1 N N N 0.617  18.103 -25.842 7.840  1.083  -0.573 NAV  YI1 22 
YI1 HAA  HAA  H 0 1 N N N -6.933 10.277 -23.639 -4.818 0.010  2.311  HAA  YI1 23 
YI1 HAD  HAD  H 0 1 N N N -6.729 8.182  -26.521 -2.014 1.222  1.780  HAD  YI1 24 
YI1 HAJ  HAJ  H 0 1 N N N -2.693 8.531  -23.601 -3.258 -2.410 -0.420 HAJ  YI1 25 
YI1 HAI  HAI  H 0 1 N N N -3.727 11.720 -26.272 -0.426 0.775  -0.546 HAI  YI1 26 
YI1 HAK  HAK  H 0 1 N N N -1.037 10.008 -22.512 -1.479 -3.981 0.226  HAK  YI1 27 
YI1 HAL  HAL  H 0 1 N N N -0.703 12.320 -23.304 0.833  -3.185 0.497  HAL  YI1 28 
YI1 HAQ  HAQ  H 0 1 N N N -3.386 13.322 -26.926 2.531  -2.593 0.694  HAQ  YI1 29 
YI1 HAO  HAO  H 0 1 N N N -0.470 14.085 -23.898 1.271  1.367  -0.349 HAO  YI1 30 
YI1 HAR  HAR  H 0 1 N N N -3.141 15.605 -27.757 4.837  -1.780 0.960  HAR  YI1 31 
YI1 HAP  HAP  H 0 1 N N N -0.189 16.366 -24.782 3.581  2.165  -0.068 HAP  YI1 32 
YI1 HAT1 HAT1 H 0 0 N N N -1.984 17.530 -27.943 5.747  1.776  0.947  HAT1 YI1 33 
YI1 HAT2 HAT2 H 0 0 N N N -2.075 18.233 -26.277 6.271  0.129  1.376  HAT2 YI1 34 
YI1 HAV1 HAV1 H 0 0 N N N 1.584  18.137 -26.095 8.260  0.979  -1.484 HAV1 YI1 35 
YI1 HAV2 HAV2 H 0 0 N N N 0.365  18.949 -25.372 7.867  2.054  -0.299 HAV2 YI1 36 
YI1 HAV3 HAV3 H 0 0 N N N 0.458  17.324 -25.235 8.352  0.530  0.098  HAV3 YI1 37 
# 
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 
YI1 FAG CAE  SING N N 1  
YI1 CAE FAF  SING N N 2  
YI1 CAE PAB  SING N N 3  
YI1 CAE CAH  SING N N 4  
YI1 PAB OAC  DOUB N N 5  
YI1 PAB OAA  SING N N 6  
YI1 PAB OAD  SING N N 7  
YI1 CAH CAJ  SING Y N 8  
YI1 CAH CAI  DOUB Y N 9  
YI1 CAJ CAK  DOUB Y N 10 
YI1 CAK CAL  SING Y N 11 
YI1 CAL CAM  DOUB Y N 12 
YI1 CAM CAI  SING Y N 13 
YI1 CAM CAN  SING Y N 14 
YI1 CAN CAQ  SING Y N 15 
YI1 CAN CAO  DOUB Y N 16 
YI1 CAQ CAR  DOUB Y N 17 
YI1 CAR CAS  SING Y N 18 
YI1 CAS CAP  DOUB Y N 19 
YI1 CAS CAT  SING N N 20 
YI1 CAP CAO  SING Y N 21 
YI1 CAT OAU  SING N N 22 
YI1 OAU NAV  SING N N 23 
YI1 OAA HAA  SING N N 24 
YI1 OAD HAD  SING N N 25 
YI1 CAJ HAJ  SING N N 26 
YI1 CAI HAI  SING N N 27 
YI1 CAK HAK  SING N N 28 
YI1 CAL HAL  SING N N 29 
YI1 CAQ HAQ  SING N N 30 
YI1 CAO HAO  SING N N 31 
YI1 CAR HAR  SING N N 32 
YI1 CAP HAP  SING N N 33 
YI1 CAT HAT1 SING N N 34 
YI1 CAT HAT2 SING N N 35 
YI1 NAV HAV1 SING N N 36 
YI1 NAV HAV2 SING N N 37 
YI1 NAV HAV3 SING N N 38 
# 
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 
YI1 SMILES_CANONICAL CACTVS               3.352 "[NH3+]OCc1ccc(cc1)c2cccc(c2)C(F)(F)[P](O)(O)=O"                                                                         
YI1 SMILES           CACTVS               3.352 "[NH3+]OCc1ccc(cc1)c2cccc(c2)C(F)(F)[P](O)(O)=O"                                                                         
YI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2ccc(cc2)CO[NH3+]"                                                                         
YI1 SMILES           "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2ccc(cc2)CO[NH3+]"                                                                         
YI1 InChI            InChI                1.03  "InChI=1S/C14H14F2NO4P/c15-14(16,22(18,19)20)13-3-1-2-12(8-13)11-6-4-10(5-7-11)9-21-17/h1-8H,9H2,17H3,(H-,18,19,20)/p+1" 
YI1 InChIKey         InChI                1.03  FWYIUZIHUWHORI-UHFFFAOYSA-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 
YI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[4-[3-(difluoro-phosphono-methyl)phenyl]phenyl]methoxyazanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YI1 "Create component"     2010-12-14 EBI  
YI1 "Modify aromatic_flag" 2011-06-04 RCSB 
YI1 "Modify descriptor"    2011-06-04 RCSB 
# 
