data_219
# 
_chem_comp.id                                    219 
_chem_comp.name                                  "CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PAS219 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-20 
_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                        298.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     219 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1O4I 
_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 
219 C1   C1   C 0 1 Y N N 18.236 25.764 20.761 -4.458 1.694  0.039  C1   219 1  
219 C2   C2   C 0 1 Y N N 18.314 24.464 20.174 -5.163 0.629  0.578  C2   219 2  
219 C3   C3   C 0 1 Y N N 17.492 24.175 19.024 -4.639 -0.643 0.539  C3   219 3  
219 C4   C4   C 0 1 Y N N 16.560 25.125 18.441 -3.390 -0.865 -0.054 C4   219 4  
219 C5   C5   C 0 1 Y N N 16.501 26.443 19.064 -2.678 0.217  -0.595 C5   219 5  
219 C6   C6   C 0 1 Y N N 17.365 26.748 20.192 -3.223 1.491  -0.545 C6   219 6  
219 C7   C7   C 0 1 N N N 15.610 24.692 17.325 -2.824 -2.219 -0.101 C7   219 7  
219 O8   O8   O 0 1 N N N 15.403 27.361 18.734 -1.465 0.017  -1.167 O8   219 8  
219 P9   P9   P 0 1 N N R 15.588 28.493 17.598 -0.364 0.569  -0.130 P9   219 9  
219 O10  O10  O 0 1 N N N 16.978 28.073 17.157 1.111  0.244  -0.690 O10  219 10 
219 O11  O11  O 0 1 N N N 15.793 29.799 18.381 -0.535 2.161  0.038  O11  219 11 
219 C12  C12  C 0 1 N N N 17.091 27.652 15.836 2.035  0.648  0.323  C12  219 12 
219 O17  O17  O 0 1 N N N 15.380 25.159 16.089 -3.439 -3.150 0.376  O17  219 13 
219 O19  O19  O 0 1 N N N 14.470 28.640 16.597 -0.550 -0.089 1.182  O19  219 14 
219 C21  C21  C 0 1 N N N 17.661 28.863 15.182 3.463  0.365  -0.148 C21  219 15 
219 C24  C24  C 0 1 N N N 19.127 28.476 14.887 4.456  0.911  0.880  C24  219 16 
219 C25  C25  C 0 1 N N N 20.027 28.359 16.119 5.884  0.627  0.409  C25  219 17 
219 C26  C26  C 0 1 N N N 20.167 29.711 16.798 6.082  -0.882 0.260  C26  219 18 
219 C27  C27  C 0 1 N N N 18.776 30.227 17.183 5.089  -1.428 -0.767 C27  219 19 
219 C28  C28  C 0 1 N N N 17.684 30.162 16.104 3.661  -1.145 -0.297 C28  219 20 
219 H1   H1   H 0 1 N N N 18.844 26.006 21.648 -4.877 2.688  0.075  H1   219 21 
219 H2   H2   H 0 1 N N N 18.991 23.703 20.597 -6.128 0.799  1.032  H2   219 22 
219 H3   H3   H 0 1 N N N 17.580 23.175 18.566 -5.192 -1.469 0.961  H3   219 23 
219 H6   H6   H 0 1 N N N 17.359 27.759 20.630 -2.681 2.327  -0.963 H6   219 24 
219 H7   H7   H 0 1 N N N 14.924 23.835 17.439 -1.861 -2.386 -0.559 H7   219 25 
219 H121 1H12 H 0 0 N N N 17.672 26.712 15.685 1.920  1.715  0.514  H121 219 26 
219 H122 2H12 H 0 0 N N N 16.150 27.264 15.379 1.837  0.092  1.239  H122 219 27 
219 H19  H19  H 0 1 N N N 14.578 29.306 15.928 ?      ?      ?      H19  219 28 
219 H21  H21  H 0 1 N N N 17.039 29.129 14.296 3.631  0.850  -1.110 H21  219 29 
219 H241 1H24 H 0 0 N N N 19.163 27.533 14.293 4.315  1.986  0.986  H241 219 30 
219 H242 2H24 H 0 0 N N N 19.571 29.186 14.152 4.287  0.426  1.841  H242 219 31 
219 H251 1H25 H 0 0 N N N 19.667 27.574 16.824 6.053  1.112  -0.552 H251 219 32 
219 H252 2H25 H 0 0 N N N 21.018 27.913 15.869 6.592  1.016  1.141  H252 219 33 
219 H261 1H26 H 0 0 N N N 20.862 29.677 17.669 7.099  -1.084 -0.075 H261 219 34 
219 H262 2H26 H 0 0 N N N 20.732 30.441 16.173 5.913  -1.367 1.222  H262 219 35 
219 H271 1H27 H 0 0 N N N 18.424 29.699 18.100 5.257  -0.943 -1.729 H271 219 36 
219 H272 2H27 H 0 0 N N N 18.859 31.271 17.565 5.230  -2.504 -0.873 H272 219 37 
219 H281 1H28 H 0 0 N N N 17.737 31.073 15.463 3.492  -1.630 0.665  H281 219 38 
219 H282 2H28 H 0 0 N N N 16.683 30.301 16.576 2.953  -1.534 -1.029 H282 219 39 
# 
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 
219 C1  C2   SING Y N 1  
219 C1  C6   DOUB Y N 2  
219 C1  H1   SING N N 3  
219 C2  C3   DOUB Y N 4  
219 C2  H2   SING N N 5  
219 C3  C4   SING Y N 6  
219 C3  H3   SING N N 7  
219 C4  C5   DOUB Y N 8  
219 C4  C7   SING N N 9  
219 C5  C6   SING Y N 10 
219 C5  O8   SING N N 11 
219 C6  H6   SING N N 12 
219 C7  O17  DOUB N N 13 
219 C7  H7   SING N N 14 
219 O8  P9   SING N N 15 
219 P9  O10  SING N N 16 
219 P9  O11  DOUB N N 17 
219 P9  O19  SING N N 18 
219 O10 C12  SING N N 19 
219 C12 C21  SING N N 20 
219 C12 H121 SING N N 21 
219 C12 H122 SING N N 22 
219 O19 H19  SING N N 23 
219 C21 C24  SING N N 24 
219 C21 C28  SING N N 25 
219 C21 H21  SING N N 26 
219 C24 C25  SING N N 27 
219 C24 H241 SING N N 28 
219 C24 H242 SING N N 29 
219 C25 C26  SING N N 30 
219 C25 H251 SING N N 31 
219 C25 H252 SING N N 32 
219 C26 C27  SING N N 33 
219 C26 H261 SING N N 34 
219 C26 H262 SING N N 35 
219 C27 C28  SING N N 36 
219 C27 H271 SING N N 37 
219 C27 H272 SING N N 38 
219 C28 H281 SING N N 39 
219 C28 H282 SING N N 40 
# 
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 
219 SMILES           ACDLabs              10.04 O=Cc2ccccc2OP(=O)(OCC1CCCCC1)O                                                                                          
219 InChI            InChI                1.02b InChI=1/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)/f/h16H 
219 InChIKey         InChI                1.02b YBEVTZVQKMYQPM-WYUMXYHSCJ                                                                                               
219 SMILES_CANONICAL CACTVS               3.341 O[P@](=O)(OCC1CCCCC1)Oc2ccccc2C=O                                                                                       
219 SMILES           CACTVS               3.341 O[P](=O)(OCC1CCCCC1)Oc2ccccc2C=O                                                                                        
219 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C=O)O[P@](=O)(O)OCC2CCCCC2                                                                                   
219 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C=O)OP(=O)(O)OCC2CCCCC2                                                                                      
# 
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 
219 "SYSTEMATIC NAME" ACDLabs              10.04 "cyclohexylmethyl 2-formylphenyl hydrogen (R)-phosphate"  
219 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "cyclohexylmethyl (2-methanoylphenyl) hydrogen phosphate" 
# 
