data_749
# 
_chem_comp.id                                    749 
_chem_comp.name                                  "[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H38 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-28 
_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                        448.470 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     749 
_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        2Z4W 
_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 
749 CAA  CAA  C 0 1 N N N 27.469 32.369 25.906 6.937  -0.951 1.119  CAA  749 1  
749 CAB  CAB  C 0 1 N N N 29.956 32.859 26.661 8.085  -2.375 -0.743 CAB  749 2  
749 CAC  CAC  C 0 1 N N N 24.576 30.650 36.805 -6.541 -3.971 0.922  CAC  749 3  
749 CAD  CAD  C 0 1 N N N 21.960 30.391 36.552 -5.100 -2.014 1.873  CAD  749 4  
749 CAE  CAE  C 0 1 N N N 25.009 29.648 30.269 1.149  -2.450 0.717  CAE  749 5  
749 CAF  CAF  C 0 1 N N N 25.281 27.924 32.963 -2.570 0.412  -2.986 CAF  749 6  
749 OAG  OAG  O 0 1 N N N 25.867 24.564 27.470 -1.442 2.696  1.927  OAG  749 7  
749 OAH  OAH  O 0 1 N N N 21.928 25.596 30.173 1.525  3.238  1.308  OAH  749 8  
749 OAI  OAI  O 0 1 N N N 27.306 24.659 29.634 -2.519 0.535  1.190  OAI  749 9  
749 OAJ  OAJ  O 0 1 N N N 25.419 22.908 29.368 -2.508 2.658  -0.361 OAJ  749 10 
749 OAK  OAK  O 0 1 N N N 22.779 24.708 27.920 0.249  3.869  -0.775 OAK  749 11 
749 OAL  OAL  O 0 1 N N N 22.983 23.242 30.037 2.267  2.381  -1.064 OAL  749 12 
749 CAM  CAM  C 0 1 N N N 28.482 31.233 27.930 5.723  -2.626 -0.177 CAM  749 13 
749 CAN  CAN  C 0 1 N N N 23.577 29.429 34.836 -5.370 -2.390 -0.524 CAN  749 14 
749 CAO  CAO  C 0 1 N N N 25.864 27.548 29.162 1.895  -0.148 0.390  CAO  749 15 
749 CAP  CAP  C 0 1 N N N 23.997 25.914 32.121 -1.224 -0.517 -1.173 CAP  749 16 
749 CAQ  CAQ  C 0 1 N N N 27.322 30.518 28.213 4.469  -2.184 0.533  CAQ  749 17 
749 CAR  CAR  C 0 1 N N N 22.603 28.898 33.997 -4.396 -1.263 -0.752 CAR  749 18 
749 CAS  CAS  C 0 1 N N N 24.636 26.914 29.304 0.583  0.300  0.981  CAS  749 19 
749 CAT  CAT  C 0 1 N N N 25.020 25.439 31.310 -0.308 0.669  -1.324 CAT  749 20 
749 CAU  CAU  C 0 1 N N N 27.480 29.505 29.349 3.384  -1.867 -0.498 CAU  749 21 
749 CAV  CAV  C 0 1 N N N 22.785 27.398 33.751 -3.277 -1.736 -1.683 CAV  749 22 
749 CAW  CAW  C 0 1 N N N 28.634 32.121 26.869 6.858  -2.015 0.055  CAW  749 23 
749 CAX  CAX  C 0 1 N N N 23.371 30.134 36.017 -5.656 -2.773 0.696  CAX  749 24 
749 CAY  CAY  C 0 1 N N N 26.115 28.851 29.574 2.131  -1.424 0.212  CAY  749 25 
749 CAZ  CAZ  C 0 1 N N N 24.025 27.051 32.921 -2.303 -0.609 -1.910 CAZ  749 26 
749 CBA  CBA  C 0 1 N N N 24.657 25.475 29.824 -0.079 1.314  0.045  CBA  749 27 
749 PBB  PBB  P 0 1 N N N 25.880 24.387 28.938 -1.678 1.835  0.747  PBB  749 28 
749 PBC  PBC  P 0 1 N N N 22.962 24.766 29.516 1.006  2.767  -0.141 PBC  749 29 
749 HAA  HAA  H 0 1 N N N 26.606 31.757 26.208 7.970  -0.623 1.229  HAA  749 30 
749 HAAA HAAA H 0 0 N N N 27.191 33.433 25.933 6.315  -0.103 0.832  HAAA 749 31 
749 HAAB HAAB H 0 0 N N N 27.773 32.095 24.885 6.582  -1.357 2.066  HAAB 749 32 
749 HAB  HAB  H 0 1 N N N 30.671 32.559 27.441 8.926  -1.766 -0.411 HAB  749 33 
749 HABA HABA H 0 0 N N N 30.365 32.606 25.672 8.318  -3.429 -0.594 HABA 749 34 
749 HABB HABB H 0 0 N N N 29.783 33.944 26.720 7.898  -2.191 -1.801 HABB 749 35 
749 HAC  HAC  H 0 1 N N N 25.503 30.378 36.279 -5.928 -4.870 0.979  HAC  749 36 
749 HACA HACA H 0 0 N N N 24.514 31.745 36.895 -7.091 -3.846 1.855  HACA 749 37 
749 HACB HACB H 0 0 N N N 24.578 30.199 37.808 -7.245 -4.064 0.095  HACB 749 38 
749 HAD  HAD  H 0 1 N N N 21.221 29.954 35.864 -5.504 -1.002 1.876  HAD  749 39 
749 HADA HADA H 0 0 N N N 21.855 29.929 37.545 -5.380 -2.520 2.797  HADA 749 40 
749 HADB HADB H 0 0 N N N 21.790 31.475 36.632 -4.013 -1.971 1.797  HADB 749 41 
749 HAE  HAE  H 0 1 N N N 25.383 30.651 30.523 0.400  -2.645 -0.050 HAE  749 42 
749 HAEA HAEA H 0 0 N N N 24.144 29.739 29.595 1.677  -3.374 0.952  HAEA 749 43 
749 HAEB HAEB H 0 0 N N N 24.705 29.127 31.189 0.659  -2.073 1.615  HAEB 749 44 
749 HAF  HAF  H 0 1 N N N 25.117 28.771 33.645 -2.047 0.124  -3.898 HAF  749 45 
749 HAFA HAFA H 0 0 N N N 26.132 27.325 33.321 -3.641 0.462  -3.182 HAFA 749 46 
749 HAFB HAFB H 0 0 N N N 25.498 28.303 31.953 -2.216 1.388  -2.656 HAFB 749 47 
749 HOAH HOAH H 0 0 N N N 21.338 25.946 29.516 2.096  2.594  1.750  HOAH 749 48 
749 HOAI HOAI H 0 0 N N N 27.942 24.900 28.971 -3.383 0.737  1.573  HOAI 749 49 
749 HOAJ HOAJ H 0 0 N N N 25.216 22.401 28.591 -2.783 2.127  -1.121 HOAJ 749 50 
749 HOAL HOAL H 0 0 N N N 22.884 22.653 29.298 2.888  3.109  -1.206 HOAL 749 51 
749 HAM  HAM  H 0 1 N N N 29.329 31.088 28.584 5.685  -3.448 -0.878 HAM  749 52 
749 HAN  HAN  H 0 1 N N N 24.604 29.278 34.538 -5.832 -2.883 -1.367 HAN  749 53 
749 HAO  HAO  H 0 1 N N N 26.671 26.995 28.704 2.640  0.583  0.112  HAO  749 54 
749 HAP  HAP  H 0 1 N N N 23.083 25.339 32.131 -0.991 -1.292 -0.458 HAP  749 55 
749 HAQ  HAQ  H 0 1 N N N 26.542 31.237 28.504 4.124  -2.981 1.191  HAQ  749 56 
749 HAQA HAQA H 0 0 N N N 27.031 29.969 27.305 4.682  -1.292 1.122  HAQA 749 57 
749 HAR  HAR  H 0 1 N N N 21.620 29.056 34.464 -4.915 -0.420 -1.207 HAR  749 58 
749 HARA HARA H 0 0 N N N 22.659 29.417 33.029 -3.968 -0.955 0.202  HARA 749 59 
749 HAS  HAS  H 0 1 N N N 24.047 27.507 30.019 -0.073 -0.561 1.106  HAS  749 60 
749 HASA HASA H 0 0 N N N 24.167 26.891 28.309 0.762  0.765  1.951  HASA 749 61 
749 HAT  HAT  H 0 1 N N N 25.909 26.068 31.466 0.647  0.342  -1.735 HAT  749 62 
749 HATA HATA H 0 0 N N N 25.232 24.397 31.591 -0.763 1.397  -1.996 HATA 749 63 
749 HAU  HAU  H 0 1 N N N 28.225 28.743 29.076 3.729  -1.070 -1.156 HAU  749 64 
749 HAUA HAUA H 0 0 N N N 27.813 30.013 30.266 3.172  -2.759 -1.088 HAUA 749 65 
749 HAV  HAV  H 0 1 N N N 22.880 26.902 34.728 -2.758 -2.579 -1.228 HAV  749 66 
749 HAVA HAVA H 0 0 N N N 21.900 27.032 33.210 -3.705 -2.045 -2.637 HAVA 749 67 
# 
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 
749 CAA CAW  SING N N 1  
749 CAA HAA  SING N N 2  
749 CAA HAAA SING N N 3  
749 CAA HAAB SING N N 4  
749 CAB CAW  SING N N 5  
749 CAB HAB  SING N N 6  
749 CAB HABA SING N N 7  
749 CAB HABB SING N N 8  
749 CAX CAC  SING N N 9  
749 CAC HAC  SING N N 10 
749 CAC HACA SING N N 11 
749 CAC HACB SING N N 12 
749 CAX CAD  SING N N 13 
749 CAD HAD  SING N N 14 
749 CAD HADA SING N N 15 
749 CAD HADB SING N N 16 
749 CAY CAE  SING N N 17 
749 CAE HAE  SING N N 18 
749 CAE HAEA SING N N 19 
749 CAE HAEB SING N N 20 
749 CAZ CAF  SING N N 21 
749 CAF HAF  SING N N 22 
749 CAF HAFA SING N N 23 
749 CAF HAFB SING N N 24 
749 OAG PBB  DOUB N N 25 
749 PBC OAH  SING N N 26 
749 OAH HOAH SING N N 27 
749 PBB OAI  SING N N 28 
749 OAI HOAI SING N N 29 
749 PBB OAJ  SING N N 30 
749 OAJ HOAJ SING N N 31 
749 OAK PBC  DOUB N E 32 
749 PBC OAL  SING N N 33 
749 OAL HOAL SING N E 34 
749 CAW CAM  DOUB N N 35 
749 CAM CAQ  SING N N 36 
749 CAM HAM  SING N N 37 
749 CAR CAN  SING N N 38 
749 CAN CAX  DOUB N N 39 
749 CAN HAN  SING N N 40 
749 CAO CAS  SING N N 41 
749 CAO CAY  DOUB N N 42 
749 CAO HAO  SING N N 43 
749 CAT CAP  SING N N 44 
749 CAP CAZ  DOUB N N 45 
749 CAP HAP  SING N N 46 
749 CAQ CAU  SING N N 47 
749 CAQ HAQ  SING N N 48 
749 CAQ HAQA SING N N 49 
749 CAV CAR  SING N N 50 
749 CAR HAR  SING N N 51 
749 CAR HARA SING N N 52 
749 CAS CBA  SING N N 53 
749 CAS HAS  SING N N 54 
749 CAS HASA SING N N 55 
749 CBA CAT  SING N N 56 
749 CAT HAT  SING N N 57 
749 CAT HATA SING N N 58 
749 CAU CAY  SING N N 59 
749 CAU HAU  SING N N 60 
749 CAU HAUA SING N N 61 
749 CAZ CAV  SING N N 62 
749 CAV HAV  SING N N 63 
749 CAV HAVA SING N N 64 
749 PBB CBA  SING N N 65 
749 PBC CBA  SING N N 66 
# 
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 
749 SMILES           ACDLabs              12.01 "O=P(O)(O)C(C/C=C(\C)CC\C=C(/C)C)(P(=O)(O)O)C\C=C(/C)CC\C=C(/C)C"                                                                                                                   
749 SMILES_CANONICAL CACTVS               3.370 "CC(C)=CCCC(/C)=C/CC(C\C=C(/C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O"                                                                                                                   
749 SMILES           CACTVS               3.370 "CC(C)=CCCC(C)=CCC(CC=C(C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O"                                                                                                                       
749 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=CCC/C(=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C(/CCC=C(C)C)\C)/C)C"                                                                                                                     
749 SMILES           "OpenEye OEToolkits" 1.7.0 "CC(=CCCC(=CCC(CC=C(C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O)C)C"                                                                                                                           
749 InChI            InChI                1.03  "InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+" 
749 InChIKey         InChI                1.03  SQERRIVHBWCION-IWGRKNQJSA-N                                                                                                                                                         
# 
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 
749 "SYSTEMATIC NAME" ACDLabs              12.01 "[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)"    
749 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(6E,11E)-2,6,12,16-tetramethyl-9-phosphono-heptadeca-2,6,11,15-tetraen-9-yl]phosphonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
749 "Create component"  2007-06-28 RCSB 
749 "Modify formula"    2010-12-23 PDBJ 
749 "Modify descriptor" 2011-06-04 RCSB 
# 
