data_6R2
#

_chem_comp.id                                   6R2
_chem_comp.name                                 "[bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H28 Cl2 O6 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-06-21
_chem_comp.pdbx_modified_date                   2019-06-07
_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                       449.243
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6R2
_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       5GH2
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
6R2  OAG  O1   O   0  1  N  N  N   -3.944  -28.367  -1.331    6.515   2.157  -0.152  OAG  6R2   1  
6R2  PAY  P1   P   0  1  N  N  N   -3.759  -27.072  -0.581    5.856   0.689  -0.083  PAY  6R2   2  
6R2  OAH  O2   O   0  1  N  N  N   -3.309  -26.016  -1.588    6.282  -0.098  -1.261  OAH  6R2   3  
6R2  OAE  O3   O   0  1  N  N  N   -2.827  -27.315   0.442    6.338  -0.053   1.262  OAE  6R2   4  
6R2  CAX  C1   C   0  1  N  N  N   -5.355  -26.601   0.016    4.039   0.839  -0.076  CAX  6R2   5  
6R2  CLJ  CL1  CL  0  0  N  N  N   -5.112  -25.137   0.756    3.520   1.798   1.359  CLJ  6R2   6  
6R2  CLK  CL2  CL  0  0  N  N  N   -5.921  -27.801   1.160    3.499   1.670  -1.582  CLK  6R2   7  
6R2  PAZ  P2   P   0  1  N  N  N   -6.590  -26.420  -1.300    3.293  -0.823   0.001  PAZ  6R2   8  
6R2  OAI  O4   O   0  1  N  N  N   -7.137  -27.806  -1.456    3.775  -1.565   1.346  OAI  6R2   9  
6R2  OAF  O5   O   0  1  N  N  N   -5.887  -25.969  -2.466    3.719  -1.610  -1.177  OAF  6R2  10  
6R2  OAT  O6   O   0  1  N  N  N   -7.608  -25.476  -0.755    1.689  -0.691   0.007  OAT  6R2  11  
6R2  CAQ  C2   C   0  1  N  N  N   -8.834  -25.611  -0.113    0.814  -1.820  -0.042  CAQ  6R2  12  
6R2  CAN  C3   C   0  1  N  N  N   -8.615  -25.288   1.332   -0.617  -1.349  -0.022  CAN  6R2  13  
6R2  CAW  C4   C   0  1  N  N  N   -9.510  -24.410   2.178   -1.490  -1.941   0.754  CAW  6R2  14  
6R2  CAD  C5   C   0  1  N  N  N  -10.756  -23.706   1.674   -1.097  -3.171   1.531  CAD  6R2  15  
6R2  CAS  C6   C   0  1  N  N  N   -9.142  -24.246   3.637   -2.889  -1.393   0.870  CAS  6R2  16  
6R2  CAP  C7   C   0  1  N  N  N   -8.889  -22.798   4.026   -3.807  -2.127  -0.109  CAP  6R2  17  
6R2  CAM  C8   C   0  1  N  N  N  -10.240  -22.125   4.038   -5.206  -1.578   0.007  CAM  6R2  18  
6R2  CAV  C9   C   0  1  N  N  N  -10.250  -20.698   3.732   -5.791  -1.048  -1.039  CAV  6R2  19  
6R2  CAC  C10  C   0  1  N  N  N   -8.954  -20.005   3.381   -5.020  -0.866  -2.321  CAC  6R2  20  
6R2  CAR  C11  C   0  1  N  N  N  -11.540  -19.996   3.641   -7.233  -0.620  -0.960  CAR  6R2  21  
6R2  CAO  C12  C   0  1  N  N  N  -11.745  -18.985   4.669   -7.305   0.870  -0.620  CAO  6R2  22  
6R2  CAL  C13  C   0  1  N  N  N  -11.883  -19.603   5.977   -8.748   1.299  -0.541  CAL  6R2  23  
6R2  CAU  C14  C   0  1  N  N  N  -12.421  -18.692   7.081   -9.198   1.885   0.541  CAU  6R2  24  
6R2  CAB  C15  C   0  1  N  N  N  -12.807  -17.263   6.861  -10.641   2.313   0.620  CAB  6R2  25  
6R2  CAA  C16  C   0  1  N  N  N  -12.579  -19.239   8.422   -8.274   2.130   1.706  CAA  6R2  26  
6R2  H1   H1   H   0  1  N  N  N   -3.741  -28.233  -2.249    7.482   2.154  -0.158  H1   6R2  27  
6R2  H2   H2   H   0  1  N  N  N   -2.066  -26.761   0.315    6.093   0.408   2.076  H2   6R2  28  
6R2  H3   H3   H   0  1  N  N  N   -6.914  -28.140  -2.317    3.530  -1.104   2.160  H3   6R2  29  
6R2  H4   H4   H   0  1  N  N  N   -9.566  -24.915  -0.548    0.999  -2.383  -0.957  H4   6R2  30  
6R2  H5   H5   H   0  1  N  N  N   -9.202  -26.642  -0.217    0.999  -2.460   0.821  H5   6R2  31  
6R2  H6   H6   H   0  1  N  N  N   -7.747  -25.717   1.810   -0.923  -0.523  -0.647  H6   6R2  32  
6R2  H7   H7   H   0  1  N  N  N  -11.214  -23.137   2.496   -0.620  -2.873   2.466  H7   6R2  33  
6R2  H8   H8   H   0  1  N  N  N  -10.484  -23.019   0.859   -1.985  -3.763   1.749  H8   6R2  34  
6R2  H9   H9   H   0  1  N  N  N  -11.473  -24.452   1.301   -0.399  -3.765   0.941  H9   6R2  35  
6R2  H10  H10  H   0  1  N  N  N   -9.966  -24.636   4.252   -3.253  -1.537   1.888  H10  6R2  36  
6R2  H11  H11  H   0  1  N  N  N   -8.229  -24.827   3.836   -2.883  -0.329   0.635  H11  6R2  37  
6R2  H12  H12  H   0  1  N  N  N   -8.428  -22.746   5.023   -3.444  -1.982  -1.126  H12  6R2  38  
6R2  H13  H13  H   0  1  N  N  N   -8.229  -22.315   3.291   -3.814  -3.191   0.127  H13  6R2  39  
6R2  H14  H14  H   0  1  N  N  N  -11.147  -22.668   4.260   -5.727  -1.622   0.952  H14  6R2  40  
6R2  H15  H15  H   0  1  N  N  N   -8.115  -20.704   3.517   -5.077  -1.781  -2.912  H15  6R2  41  
6R2  H16  H16  H   0  1  N  N  N   -8.988  -19.673   2.333   -5.449  -0.040  -2.889  H16  6R2  42  
6R2  H17  H17  H   0  1  N  N  N   -8.815  -19.133   4.038   -3.978  -0.646  -2.091  H17  6R2  43  
6R2  H18  H18  H   0  1  N  N  N  -11.597  -19.505   2.658   -7.719  -0.797  -1.919  H18  6R2  44  
6R2  H19  H19  H   0  1  N  N  N  -12.345  -20.741   3.725   -7.741  -1.194  -0.184  H19  6R2  45  
6R2  H20  H20  H   0  1  N  N  N  -10.882  -18.302   4.681   -6.820   1.048   0.340  H20  6R2  46  
6R2  H21  H21  H   0  1  N  N  N  -12.659  -18.417   4.440   -6.798   1.445  -1.395  H21  6R2  47  
6R2  H22  H22  H   0  1  N  N  N  -11.623  -20.636   6.157   -9.410   1.123  -1.375  H22  6R2  48  
6R2  H23  H23  H   0  1  N  N  N  -13.162  -16.829   7.807  -11.240   1.500   1.031  H23  6R2  49  
6R2  H24  H24  H   0  1  N  N  N  -11.933  -16.698   6.503  -10.726   3.188   1.265  H24  6R2  50  
6R2  H25  H25  H   0  1  N  N  N  -13.609  -17.211   6.110  -11.002   2.561  -0.378  H25  6R2  51  
6R2  H26  H26  H   0  1  N  N  N  -12.973  -18.461   9.092   -7.449   2.766   1.386  H26  6R2  52  
6R2  H27  H27  H   0  1  N  N  N  -13.280  -20.086   8.392   -8.824   2.624   2.508  H27  6R2  53  
6R2  H28  H28  H   0  1  N  N  N  -11.603  -19.584   8.795   -7.882   1.179   2.065  H28  6R2  54  
#   #
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
6R2  OAF  PAZ  DOUB  N  N   1  
6R2  OAH  PAY  DOUB  N  N   2  
6R2  OAI  PAZ  SING  N  N   3  
6R2  OAG  PAY  SING  N  N   4  
6R2  PAZ  OAT  SING  N  N   5  
6R2  PAZ  CAX  SING  N  N   6  
6R2  OAT  CAQ  SING  N  N   7  
6R2  PAY  CAX  SING  N  N   8  
6R2  PAY  OAE  SING  N  N   9  
6R2  CAQ  CAN  SING  N  N  10  
6R2  CAX  CLJ  SING  N  N  11  
6R2  CAX  CLK  SING  N  N  12  
6R2  CAN  CAW  DOUB  N  E  13  
6R2  CAD  CAW  SING  N  N  14  
6R2  CAW  CAS  SING  N  N  15  
6R2  CAC  CAV  SING  N  N  16  
6R2  CAS  CAP  SING  N  N  17  
6R2  CAR  CAV  SING  N  N  18  
6R2  CAR  CAO  SING  N  N  19  
6R2  CAV  CAM  DOUB  N  E  20  
6R2  CAP  CAM  SING  N  N  21  
6R2  CAO  CAL  SING  N  N  22  
6R2  CAL  CAU  DOUB  N  N  23  
6R2  CAB  CAU  SING  N  N  24  
6R2  CAU  CAA  SING  N  N  25  
6R2  OAG  H1   SING  N  N  26  
6R2  OAE  H2   SING  N  N  27  
6R2  OAI  H3   SING  N  N  28  
6R2  CAQ  H4   SING  N  N  29  
6R2  CAQ  H5   SING  N  N  30  
6R2  CAN  H6   SING  N  N  31  
6R2  CAD  H7   SING  N  N  32  
6R2  CAD  H8   SING  N  N  33  
6R2  CAD  H9   SING  N  N  34  
6R2  CAS  H10  SING  N  N  35  
6R2  CAS  H11  SING  N  N  36  
6R2  CAP  H12  SING  N  N  37  
6R2  CAP  H13  SING  N  N  38  
6R2  CAM  H14  SING  N  N  39  
6R2  CAC  H15  SING  N  N  40  
6R2  CAC  H16  SING  N  N  41  
6R2  CAC  H17  SING  N  N  42  
6R2  CAR  H18  SING  N  N  43  
6R2  CAR  H19  SING  N  N  44  
6R2  CAO  H20  SING  N  N  45  
6R2  CAO  H21  SING  N  N  46  
6R2  CAL  H22  SING  N  N  47  
6R2  CAB  H23  SING  N  N  48  
6R2  CAB  H24  SING  N  N  49  
6R2  CAB  H25  SING  N  N  50  
6R2  CAA  H26  SING  N  N  51  
6R2  CAA  H27  SING  N  N  52  
6R2  CAA  H28  SING  N  N  53  
#   #
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
6R2  InChI             InChI                 1.03   "InChI=1S/C16H28Cl2O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-26(22,23)16(17,18)25(19,20)21/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,22,23)(H2,19,20,21)/b14-9+,15-11+"  
6R2  InChIKey          InChI                 1.03   SCZVAQFGXARGRA-YFVJMOTDSA-N  
6R2  SMILES_CANONICAL  CACTVS                3.385  "CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O"  
6R2  SMILES            CACTVS                3.385  "CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O"  
6R2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "CC(=CCC/C(=C/CC/C(=C/COP(=O)(C(P(=O)(O)O)(Cl)Cl)O)/C)/C)C"  
6R2  SMILES            "OpenEye OEToolkits"  2.0.5  "CC(=CCCC(=CCCC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)C)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          6R2
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "[bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]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
6R2  "Create component"  2016-06-21  PDBJ  
6R2  "Initial release"   2019-06-12  RCSB  
##
