data_8PS
# 
_chem_comp.id                                    8PS 
_chem_comp.name                                  5-OCTYL-2-PHENOXYPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-05 
_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                        298.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8PS 
_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        ? 
_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 
8PS C1   C1   C 0 1 Y N N 28.843 21.924 103.903 -0.632 -2.085 -0.040 C1   8PS 1  
8PS C2   C2   C 0 1 Y N N 27.492 21.775 104.148 -0.168 -1.022 -0.791 C2   8PS 2  
8PS C3   C3   C 0 1 Y N N 26.733 22.784 104.752 -0.988 0.063  -1.040 C3   8PS 3  
8PS C4   C4   C 0 1 Y N N 27.376 23.848 105.362 -2.275 0.091  -0.536 C4   8PS 4  
8PS C5   C5   C 0 1 Y N N 28.733 24.041 105.108 -2.745 -0.970 0.222  C5   8PS 5  
8PS C6   C6   C 0 1 Y N N 29.507 23.047 104.358 -1.919 -2.062 0.473  C6   8PS 6  
8PS C8   C8   C 0 1 Y N N 29.593 26.270 105.130 -4.524 0.278  0.423  C8   8PS 7  
8PS C9   C9   C 0 1 Y N N 30.176 27.201 105.952 -4.313 1.347  1.283  C9   8PS 8  
8PS C10  C10  C 0 1 Y N N 30.406 28.484 105.478 -4.831 2.590  0.978  C10  8PS 9  
8PS C11  C11  C 0 1 Y N N 30.217 28.763 104.130 -5.570 2.768  -0.178 C11  8PS 10 
8PS C12  C12  C 0 1 Y N N 29.712 27.796 103.266 -5.786 1.704  -1.034 C12  8PS 11 
8PS C13  C13  C 0 1 Y N N 29.487 26.512 103.746 -5.265 0.460  -0.736 C13  8PS 12 
8PS C14  C14  C 0 1 N N N 26.761 20.671 103.464 1.234  -1.047 -1.343 C14  8PS 13 
8PS C15  C15  C 0 1 N N N 26.519 21.188 102.041 2.192  -0.413 -0.332 C15  8PS 14 
8PS C16  C16  C 0 1 N N N 25.631 20.326 101.194 3.616  -0.439 -0.893 C16  8PS 15 
8PS C17  C17  C 0 1 N N N 25.687 20.846 99.750  4.574  0.194  0.117  C17  8PS 16 
8PS C18  C18  C 0 1 N N N 25.186 19.913 98.638  5.997  0.169  -0.444 C18  8PS 17 
8PS C19  C19  C 0 1 N N N 23.617 20.044 98.545  6.955  0.802  0.567  C19  8PS 18 
8PS C20  C20  C 0 1 N N N 22.995 19.321 97.304  8.378  0.777  0.006  C20  8PS 19 
8PS C21  C21  C 0 1 N N N 23.128 17.812 97.403  9.336  1.410  1.017  C21  8PS 20 
8PS O17  O17  O 0 1 N N N 30.830 23.179 104.311 -2.376 -3.105 1.216  O17  8PS 21 
8PS O7   O7   O 0 1 N N N 29.461 25.037 105.671 -4.010 -0.945 0.719  O7   8PS 22 
8PS H1   H1   H 0 1 N N N 29.380 21.163 103.356 0.011  -2.932 0.153  H1   8PS 23 
8PS H3   H3   H 0 1 N N N 25.654 22.733 104.742 -0.623 0.890  -1.631 H3   8PS 24 
8PS H4   H4   H 0 1 N N N 26.838 24.514 106.020 -2.913 0.939  -0.732 H4   8PS 25 
8PS H9   H9   H 0 1 N N N 30.454 26.937 106.962 -3.737 1.209  2.186  H9   8PS 26 
8PS H10  H10  H 0 1 N N N 30.730 29.262 106.153 -4.663 3.423  1.644  H10  8PS 27 
8PS H11  H11  H 0 1 N N N 30.465 29.742 103.748 -5.978 3.740  -0.413 H11  8PS 28 
8PS H12  H12  H 0 1 N N N 29.498 28.041 102.236 -6.362 1.845  -1.936 H12  8PS 29 
8PS H13  H13  H 0 1 N N N 29.234 25.710 103.068 -5.433 -0.371 -1.405 H13  8PS 30 
8PS H141 1H14 H 0 0 N N N 25.822 20.415 103.977 1.267  -0.484 -2.277 H141 8PS 31 
8PS H142 2H14 H 0 0 N N N 27.358 19.747 103.453 1.533  -2.078 -1.530 H142 8PS 32 
8PS H151 1H15 H 0 0 N N N 27.501 21.202 101.545 2.160  -0.976 0.601  H151 8PS 33 
8PS H152 2H15 H 0 0 N N N 26.045 22.177 102.122 1.894  0.618  -0.146 H152 8PS 34 
8PS H161 1H16 H 0 0 N N N 24.598 20.364 101.570 3.648  0.123  -1.827 H161 8PS 35 
8PS H162 2H16 H 0 0 N N N 25.979 19.283 101.229 3.914  -1.470 -1.080 H162 8PS 36 
8PS H171 1H17 H 0 0 N N N 26.757 20.988 99.541  4.541  -0.368 1.051  H171 8PS 37 
8PS H172 2H17 H 0 0 N N N 25.062 21.751 99.713  4.275  1.226  0.304  H172 8PS 38 
8PS H181 1H18 H 0 0 N N N 25.464 18.873 98.865  6.030  0.731  -1.377 H181 8PS 39 
8PS H182 2H18 H 0 0 N N N 25.641 20.199 97.678  6.295  -0.863 -0.630 H182 8PS 40 
8PS H191 1H19 H 0 0 N N N 23.388 21.115 98.443  6.922  0.240  1.500  H191 8PS 41 
8PS H192 2H19 H 0 0 N N N 23.183 19.598 99.452  6.656  1.834  0.754  H192 8PS 42 
8PS H201 1H20 H 0 0 N N N 23.537 19.654 96.407  8.411  1.339  -0.927 H201 8PS 43 
8PS H202 2H20 H 0 0 N N N 21.927 19.577 97.246  8.677  -0.255 -0.180 H202 8PS 44 
8PS H211 1H21 H 0 0 N N N 22.265 17.403 97.949  9.038  2.441  1.204  H211 8PS 45 
8PS H212 2H21 H 0 0 N N N 24.055 17.560 97.939  9.303  0.848  1.950  H212 8PS 46 
8PS H213 3H21 H 0 0 N N N 23.160 17.379 96.392  10.350 1.392  0.617  H213 8PS 47 
8PS H17  H17  H 0 1 N N N 31.114 23.210 103.405 -2.780 -3.731 0.599  H17  8PS 48 
# 
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 
8PS C1  C2   SING Y N 1  
8PS C1  C6   DOUB Y N 2  
8PS C1  H1   SING N N 3  
8PS C2  C3   DOUB Y N 4  
8PS C2  C14  SING N N 5  
8PS C3  C4   SING Y N 6  
8PS C3  H3   SING N N 7  
8PS C4  C5   DOUB Y N 8  
8PS C4  H4   SING N N 9  
8PS C5  C6   SING Y N 10 
8PS C5  O7   SING N N 11 
8PS C6  O17  SING N N 12 
8PS C8  C9   SING Y N 13 
8PS C8  C13  DOUB Y N 14 
8PS C8  O7   SING N N 15 
8PS C9  C10  DOUB Y N 16 
8PS C9  H9   SING N N 17 
8PS C10 C11  SING Y N 18 
8PS C10 H10  SING N N 19 
8PS C11 C12  DOUB Y N 20 
8PS C11 H11  SING N N 21 
8PS C12 C13  SING Y N 22 
8PS C12 H12  SING N N 23 
8PS C13 H13  SING N N 24 
8PS C14 C15  SING N N 25 
8PS C14 H141 SING N N 26 
8PS C14 H142 SING N N 27 
8PS C15 C16  SING N N 28 
8PS C15 H151 SING N N 29 
8PS C15 H152 SING N N 30 
8PS C16 C17  SING N N 31 
8PS C16 H161 SING N N 32 
8PS C16 H162 SING N N 33 
8PS C17 C18  SING N N 34 
8PS C17 H171 SING N N 35 
8PS C17 H172 SING N N 36 
8PS C18 C19  SING N N 37 
8PS C18 H181 SING N N 38 
8PS C18 H182 SING N N 39 
8PS C19 C20  SING N N 40 
8PS C19 H191 SING N N 41 
8PS C19 H192 SING N N 42 
8PS C20 C21  SING N N 43 
8PS C20 H201 SING N N 44 
8PS C20 H202 SING N N 45 
8PS C21 H211 SING N N 46 
8PS C21 H212 SING N N 47 
8PS C21 H213 SING N N 48 
8PS O17 H17  SING N N 49 
# 
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 
8PS SMILES           ACDLabs              10.04 O(c1ccccc1)c2ccc(cc2O)CCCCCCCC                                                                                    
8PS InChI            InChI                1.02b InChI=1/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3 
8PS InChIKey         InChI                1.02b JOWYBLIPWAMIHM-UHFFFAOYAS                                                                                         
8PS SMILES_CANONICAL CACTVS               3.341 CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1                                                                                    
8PS SMILES           CACTVS               3.341 CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1                                                                                    
8PS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCc1ccc(c(c1)O)Oc2ccccc2                                                                                    
8PS SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCc1ccc(c(c1)O)Oc2ccccc2                                                                                    
# 
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 
8PS "SYSTEMATIC NAME" ACDLabs              10.04 5-octyl-2-phenoxyphenol  
8PS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-octyl-2-phenoxy-phenol 
# 
