data_SC0
# 
_chem_comp.id                                    SC0 
_chem_comp.name                                  "(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H34 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                    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                        396.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SC0 
_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        ? 
_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 
SC0 CAA  CAA  C 0 1 N N N 35.968 51.069 8.520  8.229  2.630  0.156  CAA  SC0 1  
SC0 CAM  CAM  C 0 1 N N N 34.497 51.497 8.553  7.099  1.747  0.687  CAM  SC0 2  
SC0 CAS  CAS  C 0 1 N N N 33.563 50.287 8.643  6.404  1.049  -0.483 CAS  SC0 3  
SC0 CAU  CAU  C 0 1 N N N 32.103 50.727 8.790  5.273  0.166  0.049  CAU  SC0 4  
SC0 CAO  CAO  C 0 1 N N N 31.141 49.549 8.969  4.578  -0.533 -1.122 CAO  SC0 5  
SC0 CAI  CAI  C 0 1 N N N 31.042 48.755 7.829  3.464  -1.402 -0.598 CAI  SC0 6  
SC0 CAK  CAK  C 0 1 N N N 29.807 48.266 7.424  2.245  -1.249 -1.052 CAK  SC0 7  
SC0 CAQ  CAQ  C 0 1 N N N 29.723 47.471 6.284  1.131  -2.119 -0.529 CAQ  SC0 8  
SC0 CAW  CAW  C 0 1 N N N 28.929 46.177 6.491  -0.000 -1.235 0.001  CAW  SC0 9  
SC0 PAX  PAX  P 0 1 N N N 29.461 44.906 5.237  0.632  -0.181 1.348  PAX  SC0 10 
SC0 OAE  OAE  O 0 1 N N N 30.957 44.451 5.609  1.070  -1.104 2.592  OAE  SC0 11 
SC0 OAF  OAF  O 0 1 N N N 28.527 43.616 5.483  1.907  0.652  0.823  OAF  SC0 12 
SC0 OAC  OAC  O 0 1 N N N 29.350 45.428 3.856  -0.427 0.758  1.779  OAC  SC0 13 
SC0 PAY  PAY  P 0 1 N N N 27.115 46.461 6.173  -0.632 -0.184 -1.347 PAY  SC0 14 
SC0 OAG  OAG  O 0 1 N N N 26.336 45.162 6.712  -1.070 -1.110 -2.589 OAG  SC0 15 
SC0 OAH  OAH  O 0 1 N N N 26.688 47.723 7.074  -1.907 0.650  -0.825 OAH  SC0 16 
SC0 OAD  OAD  O 0 1 N N N 26.866 46.726 4.739  0.427  0.754  -1.780 OAD  SC0 17 
SC0 CAR  CAR  C 0 1 N N N 29.244 45.519 7.839  -1.131 -2.118 0.533  CAR  SC0 18 
SC0 CAL  CAL  C 0 1 N N N 28.490 45.946 8.923  -2.245 -1.247 1.055  CAL  SC0 19 
SC0 CAJ  CAJ  C 0 1 N N N 29.124 46.002 10.161 -3.464 -1.401 0.601  CAJ  SC0 20 
SC0 CAP  CAP  C 0 1 N N N 28.454 46.380 11.317 -4.578 -0.530 1.123  CAP  SC0 21 
SC0 CAV  CAV  C 0 1 N N N 28.273 45.125 12.177 -5.273 0.166  -0.049 CAV  SC0 22 
SC0 CAT  CAT  C 0 1 N N N 27.729 45.401 13.581 -6.404 1.050  0.481  CAT  SC0 23 
SC0 CAN  CAN  C 0 1 N N N 27.641 44.095 14.373 -7.099 1.746  -0.691 CAN  SC0 24 
SC0 CAB  CAB  C 0 1 N N N 27.079 44.332 15.777 -8.229 2.630  -0.161 CAB  SC0 25 
SC0 HAA1 1HAA H 0 0 N N N 36.297 50.966 7.475  7.818  3.378  -0.522 HAA1 SC0 26 
SC0 HAA2 2HAA H 0 0 N N N 36.582 51.829 9.025  8.725  3.128  0.989  HAA2 SC0 27 
SC0 HAA3 3HAA H 0 0 N N N 36.080 50.104 9.036  8.951  2.013  -0.380 HAA3 SC0 28 
SC0 HAM1 1HAM H 0 0 N N N 34.334 52.137 9.432  7.510  0.999  1.365  HAM1 SC0 29 
SC0 HAM2 2HAM H 0 0 N N N 34.273 52.039 7.622  6.377  2.365  1.223  HAM2 SC0 30 
SC0 HAS1 1HAS H 0 0 N N N 33.665 49.689 7.726  5.992  1.797  -1.160 HAS1 SC0 31 
SC0 HAS2 2HAS H 0 0 N N N 33.841 49.695 9.527  7.125  0.432  -1.018 HAS2 SC0 32 
SC0 HAU1 1HAU H 0 0 N N N 32.024 51.376 9.675  5.684  -0.582 0.726  HAU1 SC0 33 
SC0 HAU2 2HAU H 0 0 N N N 31.819 51.250 7.865  4.551  0.783  0.584  HAU2 SC0 34 
SC0 HAO1 1HAO H 0 0 N N N 31.508 48.924 9.796  4.167  0.216  -1.799 HAO1 SC0 35 
SC0 HAO2 2HAO H 0 0 N N N 30.143 49.963 9.174  5.299  -1.150 -1.657 HAO2 SC0 36 
SC0 HAI  HAI  H 0 1 N N N 31.928 48.519 7.258  3.671  -2.151 0.152  HAI  SC0 37 
SC0 HAK  HAK  H 0 1 N N N 28.917 48.501 7.990  2.038  -0.500 -1.802 HAK  SC0 38 
SC0 HAQ1 1HAQ H 0 0 N N N 29.224 48.055 5.497  0.753  -2.749 -1.333 HAQ1 SC0 39 
SC0 HAQ2 2HAQ H 0 0 N N N 30.750 47.181 6.016  1.509  -2.747 0.278  HAQ2 SC0 40 
SC0 HAR1 1HAR H 0 0 N N N 29.068 44.439 7.724  -1.509 -2.748 -0.272 HAR1 SC0 41 
SC0 HAR2 2HAR H 0 0 N N N 30.282 45.798 8.071  -0.753 -2.746 1.339  HAR2 SC0 42 
SC0 HAL  HAL  H 0 1 N N N 27.452 46.224 8.811  -2.038 -0.496 1.804  HAL  SC0 43 
SC0 HAJ  HAJ  H 0 1 N N N 30.171 45.743 10.224 -3.671 -2.151 -0.148 HAJ  SC0 44 
SC0 HAP1 1HAP H 0 0 N N N 29.040 47.133 11.865 -5.299 -1.146 1.659  HAP1 SC0 45 
SC0 HAP2 2HAP H 0 0 N N N 27.478 46.823 11.070 -4.167 0.220  1.798  HAP2 SC0 46 
SC0 HAV1 1HAV H 0 0 N N N 27.562 44.461 11.663 -4.551 0.782  -0.586 HAV1 SC0 47 
SC0 HAV2 2HAV H 0 0 N N N 29.270 44.678 12.303 -5.684 -0.584 -0.725 HAV2 SC0 48 
SC0 HAT1 1HAT H 0 0 N N N 28.403 46.097 14.102 -7.125 0.434  1.017  HAT1 SC0 49 
SC0 HAT2 2HAT H 0 0 N N N 26.725 45.843 13.500 -5.992 1.800  1.156  HAT2 SC0 50 
SC0 HAN1 1HAN H 0 0 N N N 26.979 43.399 13.838 -6.377 2.362  -1.228 HAN1 SC0 51 
SC0 HAN2 2HAN H 0 0 N N N 28.654 43.678 14.470 -7.510 0.996  -1.367 HAN2 SC0 52 
SC0 HAB1 1HAB H 0 0 N N N 27.907 44.389 16.499 -8.951 2.014  0.375  HAB1 SC0 53 
SC0 HAB2 2HAB H 0 0 N N N 26.515 45.276 15.791 -7.818 3.380  0.514  HAB2 SC0 54 
SC0 HAB3 3HAB H 0 0 N N N 26.412 43.501 16.050 -8.725 3.126  -0.996 HAB3 SC0 55 
SC0 HAE  HAE  H 0 1 N N N 31.468 44.361 4.813  1.417  -0.609 3.346  HAE  SC0 56 
SC0 HAF  HAF  H 0 1 N N N 28.343 43.194 4.652  2.642  0.100  0.524  HAF  SC0 57 
SC0 HAG  HAG  H 0 1 N N N 26.182 44.563 5.991  -1.417 -0.617 -3.345 HAG  SC0 58 
SC0 HAH  HAH  H 0 1 N N N 26.604 47.451 7.980  -2.642 0.098  -0.525 HAH  SC0 59 
# 
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 
SC0 CAA CAM  SING N N 1  
SC0 CAA HAA1 SING N N 2  
SC0 CAA HAA2 SING N N 3  
SC0 CAA HAA3 SING N N 4  
SC0 CAM CAS  SING N N 5  
SC0 CAM HAM1 SING N N 6  
SC0 CAM HAM2 SING N N 7  
SC0 CAS CAU  SING N N 8  
SC0 CAS HAS1 SING N N 9  
SC0 CAS HAS2 SING N N 10 
SC0 CAU CAO  SING N N 11 
SC0 CAU HAU1 SING N N 12 
SC0 CAU HAU2 SING N N 13 
SC0 CAO CAI  SING N N 14 
SC0 CAO HAO1 SING N N 15 
SC0 CAO HAO2 SING N N 16 
SC0 CAI CAK  DOUB N E 17 
SC0 CAI HAI  SING N N 18 
SC0 CAK CAQ  SING N N 19 
SC0 CAK HAK  SING N N 20 
SC0 CAQ CAW  SING N N 21 
SC0 CAQ HAQ1 SING N N 22 
SC0 CAQ HAQ2 SING N N 23 
SC0 CAW CAR  SING N N 24 
SC0 CAW PAX  SING N N 25 
SC0 CAW PAY  SING N N 26 
SC0 PAX OAE  SING N N 27 
SC0 PAX OAF  SING N N 28 
SC0 PAX OAC  DOUB N N 29 
SC0 OAE HAE  SING N N 30 
SC0 OAF HAF  SING N N 31 
SC0 PAY OAG  SING N N 32 
SC0 PAY OAH  SING N N 33 
SC0 PAY OAD  DOUB N N 34 
SC0 OAG HAG  SING N N 35 
SC0 OAH HAH  SING N N 36 
SC0 CAR CAL  SING N N 37 
SC0 CAR HAR1 SING N N 38 
SC0 CAR HAR2 SING N N 39 
SC0 CAL CAJ  DOUB N E 40 
SC0 CAL HAL  SING N N 41 
SC0 CAJ CAP  SING N N 42 
SC0 CAJ HAJ  SING N N 43 
SC0 CAP CAV  SING N N 44 
SC0 CAP HAP1 SING N N 45 
SC0 CAP HAP2 SING N N 46 
SC0 CAV CAT  SING N N 47 
SC0 CAV HAV1 SING N N 48 
SC0 CAV HAV2 SING N N 49 
SC0 CAT CAN  SING N N 50 
SC0 CAT HAT1 SING N N 51 
SC0 CAT HAT2 SING N N 52 
SC0 CAN CAB  SING N N 53 
SC0 CAN HAN1 SING N N 54 
SC0 CAN HAN2 SING N N 55 
SC0 CAB HAB1 SING N N 56 
SC0 CAB HAB2 SING N N 57 
SC0 CAB HAB3 SING N N 58 
# 
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 
SC0 SMILES           ACDLabs              10.04 O=P(O)(O)C(C/C=C/CCCCC)(C/C=C/CCCCC)P(=O)(O)O                                                                                                                              
SC0 InChI            InChI                1.02b InChI=1/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+/f/h18-19,21-22H 
SC0 InChIKey         InChI                1.02b PFKBXXKNHWTTCS-MLIJRXKJDW                                                                                                                                                  
SC0 SMILES_CANONICAL CACTVS               3.341 CCCCC\C=C\CC(C\C=C\CCCCC)([P](O)(O)=O)[P](O)(O)=O                                                                                                                          
SC0 SMILES           CACTVS               3.341 CCCCCC=CCC(CC=CCCCCC)([P](O)(O)=O)[P](O)(O)=O                                                                                                                              
SC0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C\CC(C\C=C\CCCCC)(P(=O)(O)O)P(=O)(O)O                                                                                                                              
SC0 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CCC(CC=CCCCCC)(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 
SC0 "SYSTEMATIC NAME" ACDLabs              10.04 "(6E,11E)-heptadeca-6,11-diene-9,9-diylbis(phosphonic acid)"    
SC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid" 
# 
