data_742
# 
_chem_comp.id                                    742 
_chem_comp.name                                  (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H38 O6 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2007-09-04 
_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                        419.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     742 
_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        2Z7I 
_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 
742 CAA  CAA  C 0 1 N N N 26.389 34.437 43.192 13.434 -0.236 0.283  CAA  742 1  
742 CAJ  CAJ  C 0 1 N N N 24.971 34.195 42.671 12.190 0.018  -0.570 CAJ  742 2  
742 CAK  CAK  C 0 1 N N N 24.982 33.843 41.182 10.937 -0.153 0.291  CAK  742 3  
742 CAL  CAL  C 0 1 N N N 23.552 33.654 40.675 9.693  0.101  -0.562 CAL  742 4  
742 CAM  CAM  C 0 1 N N N 23.516 33.370 39.173 8.439  -0.070 0.299  CAM  742 5  
742 CAN  CAN  C 0 1 N N N 24.187 32.036 38.841 7.195  0.184  -0.555 CAN  742 6  
742 CAO  CAO  C 0 1 N N N 24.068 31.730 37.348 5.942  0.013  0.306  CAO  742 7  
742 CAP  CAP  C 0 1 N N N 24.733 30.396 37.007 4.698  0.267  -0.547 CAP  742 8  
742 CAQ  CAQ  C 0 1 N N N 24.586 30.104 35.514 3.445  0.096  0.314  CAQ  742 9  
742 CAR  CAR  C 0 1 N N N 25.329 28.829 35.110 2.201  0.350  -0.540 CAR  742 10 
742 CAS  CAS  C 0 1 N N N 25.264 28.633 33.593 0.948  0.179  0.321  CAS  742 11 
742 CAT  CAT  C 0 1 N N N 26.228 27.522 33.177 -0.296 0.433  -0.532 CAT  742 12 
742 PAY  PAY  P 1 1 N N N 26.327 27.265 31.387 -1.789 0.229  0.494  PAY  742 13 
742 CAB  CAB  C 0 1 N N N 28.072 27.287 30.982 -1.843 -1.469 1.156  CAB  742 14 
742 CAC  CAC  C 0 1 N N N 25.478 28.575 30.506 -1.745 1.419  1.874  CAC  742 15 
742 CAU  CAU  C 0 1 N N N 25.622 25.629 31.052 -3.271 0.532  -0.523 CAU  742 16 
742 CAV  CAV  C 0 1 N N N 25.254 25.430 29.579 -4.520 0.125  0.261  CAV  742 17 
742 PAX  PAX  P 0 1 N N N 26.627 24.668 28.620 -5.888 1.261  -0.142 PAX  742 18 
742 OAH  OAH  O 0 1 N N N 27.706 25.838 28.363 -5.640 2.678  0.582  OAH  742 19 
742 OAI  OAI  O 0 1 N N N 27.348 23.622 29.601 -5.954 1.477  -1.736 OAI  742 20 
742 OAE  OAE  O 0 1 N N N 26.130 24.035 27.378 -7.165 0.682  0.331  OAE  742 21 
742 PAW  PAW  P 0 1 N N N 23.739 24.400 29.423 -4.992 -1.578 -0.187 PAW  742 22 
742 OAF  OAF  O 0 1 N N N 23.329 24.348 27.869 -4.838 -1.764 -1.647 OAF  742 23 
742 OAG  OAG  O 0 1 N N N 24.081 22.882 29.832 -4.042 -2.620 0.590  OAG  742 24 
742 OAD  OAD  O 0 1 N N N 22.644 24.973 30.239 -6.526 -1.837 0.228  OAD  742 25 
742 HOAH HOAH H 0 0 N N N 27.918 26.260 29.187 -4.819 3.115  0.319  HOAH 742 26 
742 HOAI HOAI H 0 0 N N N 27.490 22.803 29.142 -6.609 2.129  -2.018 HOAI 742 27 
742 HAV  HAV  H 0 1 N N N 25.062 26.428 29.158 -4.310 0.175  1.330  HAV  742 28 
742 HAU1 1HAU H 0 0 N N N 26.366 24.868 31.329 -3.329 1.591  -0.775 HAU1 742 29 
742 HAU2 2HAU H 0 0 N N N 24.697 25.539 31.641 -3.210 -0.056 -1.439 HAU2 742 30 
742 HAC1 1HAC H 0 0 N N N 25.304 29.422 31.186 -1.801 2.434  1.480  HAC1 742 31 
742 HAC2 2HAC H 0 0 N N N 26.095 28.906 29.658 -2.592 1.239  2.536  HAC2 742 32 
742 HAC3 3HAC H 0 0 N N N 24.513 28.200 30.133 -0.816 1.296  2.431  HAC3 742 33 
742 HAB1 1HAB H 0 0 N N N 28.195 27.292 29.889 -0.928 -1.671 1.713  HAB1 742 34 
742 HAB2 2HAB H 0 0 N N N 28.535 28.190 31.407 -2.702 -1.572 1.819  HAB2 742 35 
742 HAB3 3HAB H 0 0 N N N 28.557 26.393 31.402 -1.932 -2.177 0.333  HAB3 742 36 
742 HAT1 1HAT H 0 0 N N N 27.232 27.790 33.538 -0.263 1.448  -0.929 HAT1 742 37 
742 HAT2 2HAT H 0 0 N N N 25.848 26.587 33.615 -0.322 -0.279 -1.358 HAT2 742 38 
742 HAS1 1HAS H 0 0 N N N 24.240 28.356 33.304 0.916  -0.836 0.717  HAS1 742 39 
742 HAS2 2HAS H 0 0 N N N 25.548 29.570 33.091 0.974  0.890  1.146  HAS2 742 40 
742 HAR1 1HAR H 0 0 N N N 26.382 28.911 35.419 2.234  1.365  -0.936 HAR1 742 41 
742 HAR2 2HAR H 0 0 N N N 24.855 27.967 35.603 2.175  -0.362 -1.365 HAR2 742 42 
742 HAQ1 1HAQ H 0 0 N N N 23.518 29.979 35.282 3.413  -0.919 0.710  HAQ1 742 43 
742 HAQ2 2HAQ H 0 0 N N N 25.019 30.946 34.955 3.471  0.807  1.139  HAQ2 742 44 
742 HAP1 1HAP H 0 0 N N N 25.801 30.447 37.264 4.731  1.282  -0.944 HAP1 742 45 
742 HAP2 2HAP H 0 0 N N N 24.247 29.593 37.581 4.672  -0.445 -1.373 HAP2 742 46 
742 HAO1 1HAO H 0 0 N N N 23.003 31.678 37.078 5.910  -1.002 0.702  HAO1 742 47 
742 HAO2 2HAO H 0 0 N N N 24.573 32.528 36.785 5.969  0.724  1.131  HAO2 742 48 
742 HAN1 1HAN H 0 0 N N N 25.251 32.091 39.113 7.228  1.199  -0.951 HAN1 742 49 
742 HAN2 2HAN H 0 0 N N N 23.688 31.237 39.408 7.169  -0.528 -1.380 HAN2 742 50 
742 HAM1 1HAM H 0 0 N N N 22.467 33.332 38.844 8.407  -1.085 0.695  HAM1 742 51 
742 HAM2 2HAM H 0 0 N N N 24.062 34.172 38.655 8.466  0.641  1.124  HAM2 742 52 
742 HAL1 1HAL H 0 0 N N N 23.099 32.804 41.206 9.725  1.116  -0.959 HAL1 742 53 
742 HAL2 2HAL H 0 0 N N N 22.995 34.584 40.862 9.666  -0.611 -1.388 HAL2 742 54 
742 HAK1 1HAK H 0 0 N N N 25.461 34.658 40.620 10.904 -1.168 0.687  HAK1 742 55 
742 HAK2 2HAK H 0 0 N N N 25.542 32.907 41.038 10.963 0.558  1.116  HAK2 742 56 
742 HAJ1 1HAJ H 0 0 N N N 24.523 33.361 43.231 12.222 1.033  -0.966 HAJ1 742 57 
742 HAJ2 2HAJ H 0 0 N N N 24.386 35.117 42.808 12.163 -0.694 -1.395 HAJ2 742 58 
742 HAA1 1HAA H 0 0 N N N 27.087 34.495 42.344 13.460 0.475  1.109  HAA1 742 59 
742 HAA2 2HAA H 0 0 N N N 26.416 35.382 43.755 13.401 -1.251 0.680  HAA2 742 60 
742 HAA3 3HAA H 0 0 N N N 26.683 33.608 43.852 14.326 -0.114 -0.330 HAA3 742 61 
742 HOAG HOAG H 0 0 N N N 24.148 22.350 29.048 -4.189 -2.649 1.545  HOAG 742 62 
742 HOAD HOAD H 0 0 N N N 22.945 25.096 31.132 -6.845 -2.725 0.019  HOAD 742 63 
# 
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 
742 CAA CAJ  SING N N 1  
742 CAA HAA1 SING N N 2  
742 CAA HAA2 SING N N 3  
742 CAA HAA3 SING N N 4  
742 CAJ CAK  SING N N 5  
742 CAJ HAJ1 SING N N 6  
742 CAJ HAJ2 SING N N 7  
742 CAK CAL  SING N N 8  
742 CAK HAK1 SING N N 9  
742 CAK HAK2 SING N N 10 
742 CAL CAM  SING N N 11 
742 CAL HAL1 SING N N 12 
742 CAL HAL2 SING N N 13 
742 CAM CAN  SING N N 14 
742 CAM HAM1 SING N N 15 
742 CAM HAM2 SING N N 16 
742 CAN CAO  SING N N 17 
742 CAN HAN1 SING N N 18 
742 CAN HAN2 SING N N 19 
742 CAO CAP  SING N N 20 
742 CAO HAO1 SING N N 21 
742 CAO HAO2 SING N N 22 
742 CAP CAQ  SING N N 23 
742 CAP HAP1 SING N N 24 
742 CAP HAP2 SING N N 25 
742 CAQ CAR  SING N N 26 
742 CAQ HAQ1 SING N N 27 
742 CAQ HAQ2 SING N N 28 
742 CAR CAS  SING N N 29 
742 CAR HAR1 SING N N 30 
742 CAR HAR2 SING N N 31 
742 CAS CAT  SING N N 32 
742 CAS HAS1 SING N N 33 
742 CAS HAS2 SING N N 34 
742 CAT PAY  SING N N 35 
742 CAT HAT1 SING N N 36 
742 CAT HAT2 SING N N 37 
742 PAY CAU  SING N N 38 
742 PAY CAC  SING N N 39 
742 PAY CAB  SING N N 40 
742 CAB HAB1 SING N N 41 
742 CAB HAB2 SING N N 42 
742 CAB HAB3 SING N N 43 
742 CAC HAC1 SING N N 44 
742 CAC HAC2 SING N N 45 
742 CAC HAC3 SING N N 46 
742 CAU CAV  SING N N 47 
742 CAU HAU1 SING N N 48 
742 CAU HAU2 SING N N 49 
742 CAV PAX  SING N N 50 
742 CAV HAV  SING N N 51 
742 CAV PAW  SING N N 52 
742 PAX OAH  SING N N 53 
742 PAX OAE  DOUB N N 54 
742 PAX OAI  SING N N 55 
742 OAH HOAH SING N N 56 
742 OAI HOAI SING N N 57 
742 PAW OAF  DOUB N N 58 
742 PAW OAG  SING N N 59 
742 PAW OAD  SING N N 60 
742 OAG HOAG SING N N 61 
742 OAD HOAD SING N N 62 
# 
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 
742 SMILES           ACDLabs              10.04 O=P(O)(O)C(C[P+](CCCCCCCCCCCC)(C)C)P(=O)(O)O                                                                                                                      
742 InChI            InChI                1.02b InChI=1/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1/fC16H38O6P3/h17-18,20-21H/q+1 
742 InChIKey         InChI                1.02b QCMHKGWUOSRYCF-WUOYKFETCO                                                                                                                                         
742 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCC[P+](C)(C)CC([P](O)(O)=O)[P](O)(O)=O                                                                                                                  
742 SMILES           CACTVS               3.341 CCCCCCCCCCCC[P+](C)(C)CC([P](O)(O)=O)[P](O)(O)=O                                                                                                                  
742 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O                                                                                                                      
742 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC[P+](C)(C)CC(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 
742 "SYSTEMATIC NAME" ACDLabs              10.04 (2,2-diphosphonoethyl)(dodecyl)dimethylphosphonium 
742 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,2-diphosphonoethyl-dodecyl-dimethyl-phosphanium  
# 
