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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b YQLJDECYQDRSBI-UHFFFAOYAX                                                                                                                  
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                                                                             
# 
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                      
# 
