data_364
# 
_chem_comp.id                                    364 
_chem_comp.name                                  3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-PYRIDINIUM 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2007-01-30 
_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                        436.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     364 
_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 
364 CAM  CAM  C 0 1 Y N N 35.318 53.067 10.562 0.990  -5.587 4.827  CAM  364 1  
364 CAI  CAI  C 0 1 Y N N 36.137 53.531 11.584 -0.085 -6.380 5.229  CAI  364 2  
364 CAH  CAH  C 0 1 Y N N 36.488 52.682 12.629 -0.915 -5.955 6.267  CAH  364 3  
364 CAJ  CAJ  C 0 1 Y N N 36.017 51.374 12.648 -0.670 -4.738 6.902  CAJ  364 4  
364 CAN  CAN  C 0 1 Y N N 35.197 50.912 11.624 0.405  -3.945 6.500  CAN  364 5  
364 CAV  CAV  C 0 1 Y N N 34.846 51.757 10.576 1.235  -4.369 5.462  CAV  364 6  
364 CAW  CAW  C 0 1 Y N N 34.092 51.275 9.514  2.350  -3.547 5.045  CAW  364 7  
364 CAS  CAS  C 0 1 Y N N 33.020 50.415 9.735  2.175  -2.591 4.045  CAS  364 8  
364 CAO  CAO  C 0 1 Y N N 34.409 51.659 8.214  3.599  -3.711 5.643  CAO  364 9  
364 CAK  CAK  C 0 1 Y N N 33.664 51.181 7.143  4.674  -2.919 5.241  CAK  364 10 
364 CAP  CAP  C 0 1 Y N N 32.597 50.318 7.369  4.500  -1.963 4.240  CAP  364 11 
364 CAX  CAX  C 0 1 Y N N 32.271 49.935 8.665  3.251  -1.797 3.641  CAX  364 12 
364 CAY  CAY  C 0 1 Y N N 31.176 49.105 8.882  3.071  -0.808 2.604  CAY  364 13 
364 CAT  CAT  C 0 1 Y N N 30.928 48.042 8.019  2.131  -1.000 1.601  CAT  364 14 
364 CAQ  CAQ  C 0 1 Y N N 30.364 49.290 9.996  3.836  0.355  2.591  CAQ  364 15 
364 CAL  CAL  C 0 1 Y N N 29.310 48.423 10.257 3.649  1.297  1.584  CAL  364 16 
364 CAR  CAR  C 0 1 Y N N 29.060 47.355 9.403  2.695  1.052  0.608  CAR  364 17 
364 NAZ  NAZ  N 1 1 Y N N 29.873 47.158 8.280  1.985  -0.073 0.657  NAZ  364 18 
364 CAU  CAU  C 0 1 N N N 29.679 45.955 7.437  0.975  -0.306 -0.398 CAU  364 19 
364 CBA  CBA  C 0 1 N N N 29.248 46.237 5.994  -0.412 0.252  -0.033 CBA  364 20 
364 PBB  PBB  P 0 1 N N N 29.259 44.591 5.111  -1.556 0.253  -1.459 PBB  364 21 
364 OAD  OAD  O 0 1 N N N 29.039 44.884 3.544  -2.928 0.786  -1.170 OAD  364 22 
364 OAE  OAE  O 0 1 N N N 30.759 44.024 5.238  -1.522 -1.280 -1.974 OAE  364 23 
364 OAA  OAA  O 0 1 N N N 28.257 43.644 5.650  -0.736 1.034  -2.611 OAA  364 24 
364 PBC  PBC  P 0 1 N N N 27.566 47.045 5.907  -0.940 -0.247 1.644  PBC  364 25 
364 OAF  OAF  O 0 1 N N N 26.477 46.017 6.500  -1.149 -1.844 1.523  OAF  364 26 
364 OAG  OAG  O 0 1 N N N 27.615 48.279 6.942  -2.457 0.305  1.744  OAG  364 27 
364 OAB  OAB  O 0 1 N N N 27.242 47.504 4.538  -0.036 0.202  2.753  OAB  364 28 
364 OAC  OAC  O 0 1 N N N 30.186 47.117 5.364  -0.187 1.660  0.149  OAC  364 29 
364 HAM  HAM  H 0 1 N N N 35.046 53.727 9.751  1.629  -5.931 4.017  HAM  364 30 
364 HAI  HAI  H 0 1 N N N 36.500 54.548 11.567 -0.275 -7.327 4.734  HAI  364 31 
364 HAH  HAH  H 0 1 N N N 37.126 53.039 13.424 -1.752 -6.573 6.579  HAH  364 32 
364 HAJ  HAJ  H 0 1 N N N 36.288 50.715 13.460 -1.316 -4.408 7.710  HAJ  364 33 
364 HAN  HAN  H 0 1 N N N 34.832 49.896 11.642 0.583  -2.999 7.005  HAN  364 34 
364 HAS  HAS  H 0 1 N N N 32.768 50.119 10.743 1.200  -2.462 3.578  HAS  364 35 
364 HAO  HAO  H 0 1 N N N 35.236 52.330 8.037  3.751  -4.452 6.424  HAO  364 36 
364 HAK  HAK  H 0 1 N N N 33.913 51.479 6.135  5.647  -3.047 5.706  HAK  364 37 
364 HAP  HAP  H 0 1 N N N 32.020 49.945 6.536  5.348  -1.354 3.937  HAP  364 38 
364 HAT  HAT  H 0 1 N N N 31.549 47.898 7.147  1.496  -1.876 1.537  HAT  364 39 
364 HAQ  HAQ  H 0 1 N N N 30.555 50.116 10.665 4.583  0.541  3.359  HAQ  364 40 
364 HAL  HAL  H 0 1 N N N 28.685 48.579 11.124 4.239  2.207  1.563  HAL  364 41 
364 HAR  HAR  H 0 1 N N N 28.242 46.680 9.605  2.496  1.740  -0.205 HAR  364 42 
364 HAU1 1HAU H 0 0 N N N 28.895 45.342 7.906  0.931  -1.387 -0.584 HAU1 364 43 
364 HAU2 2HAU H 0 0 N N N 30.658 45.457 7.377  1.352  0.143  -1.325 HAU2 364 44 
364 HOAE HOAE H 0 0 N N N 31.130 43.912 4.371  -2.096 -1.541 -2.725 HOAE 364 45 
364 HOAA HOAA H 0 0 N N N 28.467 43.441 6.554  -1.167 1.192  -3.477 HOAA 364 46 
364 HOAF HOAF H 0 0 N N N 26.691 45.815 7.403  -1.406 -2.352 2.322  HOAF 364 47 
364 HOAG HOAG H 0 0 N N N 27.625 47.946 7.832  -2.950 0.187  2.584  HOAG 364 48 
364 HOAC HOAC H 0 0 N N N 29.894 47.312 4.481  -1.042 2.062  0.383  HOAC 364 49 
# 
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 
364 CAM CAV  DOUB Y N 1  
364 CAM CAI  SING Y N 2  
364 CAM HAM  SING N N 3  
364 CAI CAH  DOUB Y N 4  
364 CAI HAI  SING N N 5  
364 CAH CAJ  SING Y N 6  
364 CAH HAH  SING N N 7  
364 CAJ CAN  DOUB Y N 8  
364 CAJ HAJ  SING N N 9  
364 CAN CAV  SING Y N 10 
364 CAN HAN  SING N N 11 
364 CAV CAW  SING N N 12 
364 CAW CAO  DOUB Y N 13 
364 CAW CAS  SING Y N 14 
364 CAS CAX  DOUB Y N 15 
364 CAS HAS  SING N N 16 
364 CAO CAK  SING Y N 17 
364 CAO HAO  SING N N 18 
364 CAK CAP  DOUB Y N 19 
364 CAK HAK  SING N N 20 
364 CAP CAX  SING Y N 21 
364 CAP HAP  SING N N 22 
364 CAX CAY  SING N N 23 
364 CAY CAT  SING Y N 24 
364 CAY CAQ  DOUB Y N 25 
364 CAT NAZ  DOUB Y N 26 
364 CAT HAT  SING N N 27 
364 CAQ CAL  SING Y N 28 
364 CAQ HAQ  SING N N 29 
364 CAL CAR  DOUB Y N 30 
364 CAL HAL  SING N N 31 
364 CAR NAZ  SING Y N 32 
364 CAR HAR  SING N N 33 
364 NAZ CAU  SING N N 34 
364 CAU CBA  SING N N 35 
364 CAU HAU1 SING N N 36 
364 CAU HAU2 SING N N 37 
364 CBA PBB  SING N N 38 
364 CBA OAC  SING N N 39 
364 CBA PBC  SING N N 40 
364 PBB OAD  DOUB N N 41 
364 PBB OAE  SING N N 42 
364 PBB OAA  SING N N 43 
364 OAE HOAE SING N N 44 
364 OAA HOAA SING N N 45 
364 PBC OAB  DOUB N N 46 
364 PBC OAF  SING N N 47 
364 PBC OAG  SING N N 48 
364 OAF HOAF SING N N 49 
364 OAG HOAG SING N N 50 
364 OAC HOAC SING N N 51 
# 
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 
364 SMILES           ACDLabs              10.04 O=P(O)(O)C(O)(P(=O)(O)O)C[n+]3cccc(c2cc(c1ccccc1)ccc2)c3                                                                                                                              
364 InChI            InChI                1.02b InChI=1/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)/p+1/fC19H20NO7P2/h22-23,25-26H/q+1 
364 InChIKey         InChI                1.02b SFGYQDTXSJEVCC-SGZZIUGDCG                                                                                                                                                             
364 SMILES_CANONICAL CACTVS               3.341 OC(C[n+]1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O                                                                                                                          
364 SMILES           CACTVS               3.341 OC(C[n+]1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O                                                                                                                          
364 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc(c2)c3ccc[n+](c3)CC(O)(P(=O)(O)O)P(=O)(O)O                                                                                                                            
364 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc(c2)c3ccc[n+](c3)CC(O)(P(=O)(O)O)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 
364 "SYSTEMATIC NAME" ACDLabs              10.04 3-biphenyl-3-yl-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium                            
364 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-hydroxy-2-[3-(3-phenylphenyl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid" 
# 
