data_SRL
#

_chem_comp.id                                   SRL
_chem_comp.name                                 "[2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H42 O7 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        SR12813
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2001-05-22
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       504.534
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SRL
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1NRL
_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
SRL  C1    C1    C  0  1  Y  N  N  12.402  33.758  26.400   0.980   0.479  -2.783  C1    SRL   1  
SRL  C2    C2    C  0  1  Y  N  N  13.791  33.394  26.633   0.032   0.213  -3.762  C2    SRL   2  
SRL  C3    C3    C  0  1  Y  N  N  14.455  32.163  26.210  -1.319   0.215  -3.443  C3    SRL   3  
SRL  C4    C4    C  0  1  Y  N  N  13.568  31.270  25.497  -1.724   0.481  -2.153  C4    SRL   4  
SRL  C5    C5    C  0  1  Y  N  N  12.222  31.557  25.236  -0.774   0.749  -1.166  C5    SRL   5  
SRL  C6    C6    C  0  1  Y  N  N  11.668  32.772  25.687   0.582   0.753  -1.492  C6    SRL   6  
SRL  C7    C7    C  0  1  N  N  N  11.397  30.641  24.497  -1.205   1.035   0.217  C7    SRL   7  
SRL  C8    C8    C  0  1  N  N  N  10.573  31.088  23.583  -0.630   0.406   1.233  C8    SRL   8  
SRL  P9    P9    P  0  1  N  N  N   9.691  29.796  22.559  -1.015   0.895   2.937  P9    SRL   9  
SRL  P10   P10   P  0  1  N  N  N  10.327  32.832  23.113   0.541  -0.942   0.919  P10   SRL  10  
SRL  O11   O11   O  0  1  N  N  N  14.539  34.259  27.285   0.427  -0.049  -5.035  O11   SRL  11  
SRL  C12   C12   C  0  1  N  N  N  11.709  35.073  26.851   2.445   0.476  -3.134  C12   SRL  12  
SRL  C13   C13   C  0  1  N  N  N  15.933  31.663  26.407  -2.344  -0.073  -4.510  C13   SRL  13  
SRL  C14   C14   C  0  1  N  N  N  11.844  35.212  28.401   3.270   0.797  -1.886  C14   SRL  14  
SRL  C15   C15   C  0  1  N  N  N  10.217  35.067  26.422   2.839  -0.904  -3.664  C15   SRL  15  
SRL  C16   C16   C  0  1  N  N  N  12.355  36.401  26.266   2.715   1.530  -4.209  C16   SRL  16  
SRL  C17   C17   C  0  1  N  N  N  16.102  30.257  25.716  -3.746  -0.010  -3.900  C17   SRL  17  
SRL  C18   C18   C  0  1  N  N  N  17.070  32.574  25.803  -2.226   0.965  -5.626  C18   SRL  18  
SRL  C19   C19   C  0  1  N  N  N  16.235  31.499  27.955  -2.101  -1.470  -5.085  C19   SRL  19  
SRL  O20   O20   O  0  1  N  N  N   9.951  28.462  23.236  -1.990   2.008   2.923  O20   SRL  20  
SRL  O21   O21   O  0  1  N  N  N  10.430  29.668  21.149  -1.646  -0.359   3.726  O21   SRL  21  
SRL  C22   C22   C  0  1  N  N  N  11.844  29.816  21.219  -3.005  -0.474   3.300  C22   SRL  22  
SRL  C23   C23   C  0  1  N  N  N  12.466  29.667  19.824  -3.625  -1.733   3.908  C23   SRL  23  
SRL  O24   O24   O  0  1  N  N  N   8.134  29.877  22.490   0.332   1.371   3.677  O24   SRL  24  
SRL  C25   C25   C  0  1  N  N  N   7.517  29.037  21.552  -0.055   1.884   4.953  C25   SRL  25  
SRL  C26   C26   C  0  1  N  N  N   6.018  29.316  21.537   1.193   2.252   5.756  C26   SRL  26  
SRL  O27   O27   O  0  1  N  N  N   9.635  33.707  24.027   0.061  -1.757  -0.218  O27   SRL  27  
SRL  O28   O28   O  0  1  N  N  N  11.771  33.454  22.787   1.986  -0.326   0.567  O28   SRL  28  
SRL  C29   C29   C  0  1  N  N  N  11.653  34.840  22.382   2.440   0.358   1.736  C29   SRL  29  
SRL  C30   C30   C  0  1  N  N  N  12.997  35.439  22.065   3.895   0.789   1.542  C30   SRL  30  
SRL  O31   O31   O  0  1  N  N  N   9.649  32.858  21.658   0.658  -1.867   2.232  O31   SRL  31  
SRL  C32   C32   C  0  1  N  N  N   8.268  32.780  21.723   1.461  -2.993   1.872  C32   SRL  32  
SRL  C33   C33   C  0  1  N  N  N   7.725  32.799  20.338   1.522  -3.972   3.047  C33   SRL  33  
SRL  HC4   HC4   H  0  1  N  N  N  13.966  30.329  25.146  -2.776   0.482  -1.906  HC4   SRL  34  
SRL  HC6   HC6   H  0  1  N  N  N  10.626  32.965  25.479   1.320   0.960  -0.731  HC6   SRL  35  
SRL  HC7   HC7   H  0  1  N  N  N  11.457  29.581  24.696  -1.988   1.756   0.402  HC7   SRL  36  
SRL  H11   H11   H  0  1  N  N  N  14.719  33.928  28.157   0.463   0.799  -5.497  H11   SRL  37  
SRL  H141  1H14  H  0  0  N  N  N  11.876  34.212  28.858   4.319   0.901  -2.161  H141  SRL  38  
SRL  H142  2H14  H  0  0  N  N  N  12.771  35.754  28.641   2.915   1.730  -1.447  H142  SRL  39  
SRL  H143  3H14  H  0  0  N  N  N  10.981  35.768  28.796   3.162  -0.009  -1.161  H143  SRL  40  
SRL  H151  1H15  H  0  0  N  N  N   9.578  35.066  27.317   2.647  -1.655  -2.898  H151  SRL  41  
SRL  H152  2H15  H  0  0  N  N  N  10.005  35.964  25.821   2.252  -1.133  -4.553  H152  SRL  42  
SRL  H153  3H15  H  0  0  N  N  N  10.011  34.167  25.823   3.899  -0.907  -3.918  H153  SRL  43  
SRL  H161  1H16  H  0  0  N  N  N  12.504  37.126  27.080   2.434   2.514  -3.832  H161  SRL  44  
SRL  H162  2H16  H  0  0  N  N  N  13.325  36.164  25.804   3.775   1.528  -4.463  H162  SRL  45  
SRL  H163  3H16  H  0  0  N  N  N  11.683  36.833  25.509   2.128   1.301  -5.098  H163  SRL  46  
SRL  H171  1H17  H  0  0  N  N  N  16.141  30.387  24.624  -3.830  -0.750  -3.105  H171  SRL  47  
SRL  H172  2H17  H  0  0  N  N  N  17.034  29.788  26.063  -3.919   0.984  -3.490  H172  SRL  48  
SRL  H173  3H17  H  0  0  N  N  N  15.248  29.615  25.978  -4.487  -0.219  -4.671  H173  SRL  49  
SRL  H181  1H18  H  0  0  N  N  N  16.848  32.786  24.747  -1.227   0.919  -6.061  H181  SRL  50  
SRL  H182  2H18  H  0  0  N  N  N  17.119  33.519  26.364  -2.967   0.755  -6.398  H182  SRL  51  
SRL  H183  3H18  H  0  0  N  N  N  18.036  32.052  25.877  -2.399   1.960  -5.217  H183  SRL  52  
SRL  H191  1H19  H  0  0  N  N  N  17.323  31.461  28.115  -2.842  -1.680  -5.856  H191  SRL  53  
SRL  H192  2H19  H  0  0  N  N  N  15.814  32.354  28.503  -1.102  -1.515  -5.519  H192  SRL  54  
SRL  H193  3H19  H  0  0  N  N  N  15.778  30.568  28.321  -2.185  -2.211  -4.289  H193  SRL  55  
SRL  H221  1H22  H  0  0  N  N  N  12.084  30.813  21.617  -3.040  -0.540   2.212  H221  SRL  56  
SRL  H222  2H22  H  0  0  N  N  N  12.253  29.036  21.878  -3.564   0.401   3.629  H222  SRL  57  
SRL  H231  1H23  H  0  0  N  N  N  11.668  29.631  19.068  -4.662  -1.821   3.583  H231  SRL  58  
SRL  H232  2H23  H  0  0  N  N  N  13.124  30.525  19.622  -3.066  -2.609   3.579  H232  SRL  59  
SRL  H233  3H23  H  0  0  N  N  N  13.052  28.737  19.782  -3.590  -1.667   4.995  H233  SRL  60  
SRL  H251  1H25  H  0  0  N  N  N   7.937  29.229  20.554  -0.673   2.771   4.815  H251  SRL  61  
SRL  H252  2H25  H  0  0  N  N  N   7.694  27.986  21.825  -0.623   1.126   5.492  H252  SRL  62  
SRL  H261  1H26  H  0  0  N  N  N   5.647  29.383  22.570   0.897   2.644   6.729  H261  SRL  63  
SRL  H262  2H26  H  0  0  N  N  N   5.827  30.266  21.016   1.811   1.365   5.894  H262  SRL  64  
SRL  H263  3H26  H  0  0  N  N  N   5.499  28.500  21.013   1.761   3.011   5.217  H263  SRL  65  
SRL  H291  1H29  H  0  0  N  N  N  11.020  34.894  21.484   1.820   1.238   1.906  H291  SRL  66  
SRL  H292  2H29  H  0  0  N  N  N  11.209  35.407  23.214   2.370  -0.307   2.596  H292  SRL  67  
SRL  H301  1H30  H  0  0  N  N  N  13.087  35.585  20.978   4.242   1.311   2.434  H301  SRL  68  
SRL  H302  2H30  H  0  0  N  N  N  13.095  36.409  22.575   4.516  -0.090   1.372  H302  SRL  69  
SRL  H303  3H30  H  0  0  N  N  N  13.791  34.761  22.410   3.965   1.455   0.681  H303  SRL  70  
SRL  H321  1H32  H  0  0  N  N  N   7.972  31.848  22.226   1.023  -3.491   1.007  H321  SRL  71  
SRL  H322  2H32  H  0  0  N  N  N   7.871  33.633  22.293   2.469  -2.657   1.627  H322  SRL  72  
SRL  H331  1H33  H  0  0  N  N  N   6.626  32.804  20.375   2.135  -4.831   2.773  H331  SRL  73  
SRL  H332  2H33  H  0  0  N  N  N   8.078  33.702  19.818   1.960  -3.474   3.912  H332  SRL  74  
SRL  H333  3H33  H  0  0  N  N  N   8.070  31.905  19.797   0.515  -4.308   3.292  H333  SRL  75  
#   #
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
SRL  C1   C2    DOUB  Y  N   1  
SRL  C1   C6    SING  Y  N   2  
SRL  C1   C12   SING  N  N   3  
SRL  C2   C3    SING  Y  N   4  
SRL  C2   O11   SING  N  N   5  
SRL  C3   C4    DOUB  Y  N   6  
SRL  C3   C13   SING  N  N   7  
SRL  C4   C5    SING  Y  N   8  
SRL  C4   HC4   SING  N  N   9  
SRL  C5   C6    DOUB  Y  N  10  
SRL  C5   C7    SING  N  N  11  
SRL  C6   HC6   SING  N  N  12  
SRL  C7   C8    DOUB  N  N  13  
SRL  C7   HC7   SING  N  N  14  
SRL  C8   P9    SING  N  N  15  
SRL  C8   P10   SING  N  N  16  
SRL  P9   O20   DOUB  N  N  17  
SRL  P9   O21   SING  N  N  18  
SRL  P9   O24   SING  N  N  19  
SRL  P10  O27   DOUB  N  N  20  
SRL  P10  O28   SING  N  N  21  
SRL  P10  O31   SING  N  N  22  
SRL  O11  H11   SING  N  N  23  
SRL  C12  C14   SING  N  N  24  
SRL  C12  C15   SING  N  N  25  
SRL  C12  C16   SING  N  N  26  
SRL  C13  C17   SING  N  N  27  
SRL  C13  C18   SING  N  N  28  
SRL  C13  C19   SING  N  N  29  
SRL  C14  H141  SING  N  N  30  
SRL  C14  H142  SING  N  N  31  
SRL  C14  H143  SING  N  N  32  
SRL  C15  H151  SING  N  N  33  
SRL  C15  H152  SING  N  N  34  
SRL  C15  H153  SING  N  N  35  
SRL  C16  H161  SING  N  N  36  
SRL  C16  H162  SING  N  N  37  
SRL  C16  H163  SING  N  N  38  
SRL  C17  H171  SING  N  N  39  
SRL  C17  H172  SING  N  N  40  
SRL  C17  H173  SING  N  N  41  
SRL  C18  H181  SING  N  N  42  
SRL  C18  H182  SING  N  N  43  
SRL  C18  H183  SING  N  N  44  
SRL  C19  H191  SING  N  N  45  
SRL  C19  H192  SING  N  N  46  
SRL  C19  H193  SING  N  N  47  
SRL  O21  C22   SING  N  N  48  
SRL  C22  C23   SING  N  N  49  
SRL  C22  H221  SING  N  N  50  
SRL  C22  H222  SING  N  N  51  
SRL  C23  H231  SING  N  N  52  
SRL  C23  H232  SING  N  N  53  
SRL  C23  H233  SING  N  N  54  
SRL  O24  C25   SING  N  N  55  
SRL  C25  C26   SING  N  N  56  
SRL  C25  H251  SING  N  N  57  
SRL  C25  H252  SING  N  N  58  
SRL  C26  H261  SING  N  N  59  
SRL  C26  H262  SING  N  N  60  
SRL  C26  H263  SING  N  N  61  
SRL  O28  C29   SING  N  N  62  
SRL  C29  C30   SING  N  N  63  
SRL  C29  H291  SING  N  N  64  
SRL  C29  H292  SING  N  N  65  
SRL  C30  H301  SING  N  N  66  
SRL  C30  H302  SING  N  N  67  
SRL  C30  H303  SING  N  N  68  
SRL  O31  C32   SING  N  N  69  
SRL  C32  C33   SING  N  N  70  
SRL  C32  H321  SING  N  N  71  
SRL  C32  H322  SING  N  N  72  
SRL  C33  H331  SING  N  N  73  
SRL  C33  H332  SING  N  N  74  
SRL  C33  H333  SING  N  N  75  
#   #
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
SRL  SMILES            ACDLabs               10.04  "O=P(OCC)(OCC)/C(=C\c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC"  
SRL  SMILES_CANONICAL  CACTVS                3.341  "CCO[P](=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[P](=O)(OCC)OCC"  
SRL  SMILES            CACTVS                3.341  "CCO[P](=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[P](=O)(OCC)OCC"  
SRL  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC"  
SRL  SMILES            "OpenEye OEToolkits"  1.5.0  "CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC"  
SRL  InChI             InChI                 1.03   "InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3"  
SRL  InChIKey          InChI                 1.03   YQLJDECYQDRSBI-UHFFFAOYSA-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
SRL  "SYSTEMATIC NAME"  ACDLabs               10.04  "tetraethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonate)"  
SRL  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butyl-phenol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SRL  "Create component"   2001-05-22  RCSB  
SRL  "Modify descriptor"  2011-06-04  RCSB  
SRL  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SRL
_pdbx_chem_comp_synonyms.name        SR12813
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
