data_DCX
# 
_chem_comp.id                                    DCX 
_chem_comp.name                                  "DECYL(DIMETHYL)PHOSPHINE OXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H27 O P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DIMETHYLDECYLPHOSPHINE OXIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        218.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DCX 
_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        ? 
_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 
DCX C3   C3   C 0 1 N N N 59.029 14.663 -16.218 5.966  -1.016 0.059  C3   DCX 1  
DCX O4   O4   O 0 1 N N N 57.918 16.397 -18.039 4.516  0.741  -1.397 O4   DCX 2  
DCX C6   C6   C 0 1 N N N 60.987 13.870 -18.479 1.792  0.072  -0.042 C6   DCX 3  
DCX C14  C14  C 0 1 N N N 61.685 6.950  -24.838 -8.191 0.546  -0.123 C14  DCX 4  
DCX C13  C13  C 0 1 N N N 61.122 7.459  -23.524 -6.985 -0.369 0.101  C13  DCX 5  
DCX C12  C12  C 0 1 N N N 60.550 8.854  -23.719 -5.695 0.428  -0.103 C12  DCX 6  
DCX C11  C11  C 0 1 N N N 61.437 9.910  -23.084 -4.490 -0.488 0.121  C11  DCX 7  
DCX C10  C10  C 0 1 N N N 60.610 11.040 -22.509 -3.200 0.309  -0.083 C10  DCX 8  
DCX C9   C9   C 0 1 N N N 60.587 11.014 -20.982 -1.994 -0.607 0.141  C9   DCX 9  
DCX C8   C8   C 0 1 N N N 60.370 12.435 -20.468 -0.704 0.190  -0.062 C8   DCX 10 
DCX C7   C7   C 0 1 N N N 60.331 12.566 -18.950 0.501  -0.725 0.161  C7   DCX 11 
DCX C4   C4   C 0 1 N N N 60.231 15.129 -18.916 2.997  -0.844 0.182  C4   DCX 12 
DCX P1   P1   P 0 1 N N N 59.329 15.871 -17.521 4.534  0.105  -0.061 P1   DCX 13 
DCX C2   C2   C 0 1 N N N 60.221 17.286 -16.806 4.662  1.393  1.223  C2   DCX 14 
DCX H31  1H3  H 0 1 N N N 58.968 13.656 -16.657 6.886  -0.449 -0.086 H31  DCX 15 
DCX H32  2H3  H 0 1 N N N 59.854 14.696 -15.491 5.980  -1.484 1.043  H32  DCX 16 
DCX H33  3H3  H 0 1 N N N 58.082 14.899 -15.710 5.890  -1.786 -0.709 H33  DCX 17 
DCX H61  1H6  H 0 1 N N N 61.024 13.857 -17.380 1.819  0.466  -1.058 H61  DCX 18 
DCX H62  2H6  H 0 1 N N N 61.986 13.915 -18.937 1.825  0.897  0.669  H62  DCX 19 
DCX H141 1H14 H 0 0 N N N 60.868 6.827  -25.564 -9.110 -0.021 0.022  H141 DCX 20 
DCX H142 2H14 H 0 0 N N N 62.416 7.673  -25.228 -8.157 1.372  0.588  H142 DCX 21 
DCX H143 3H14 H 0 0 N N N 62.179 5.981  -24.674 -8.164 0.941  -1.139 H143 DCX 22 
DCX H131 1H13 H 0 0 N N N 60.326 6.782  -23.181 -7.012 -0.764 1.117  H131 DCX 23 
DCX H132 2H13 H 0 0 N N N 61.925 7.496  -22.773 -7.019 -1.194 -0.611 H132 DCX 24 
DCX H121 1H12 H 0 0 N N N 60.471 9.058  -24.797 -5.668 0.822  -1.118 H121 DCX 25 
DCX H122 2H12 H 0 0 N N N 59.562 8.895  -23.237 -5.662 1.253  0.609  H122 DCX 26 
DCX H111 1H11 H 0 0 N N N 62.021 9.447  -22.275 -4.517 -0.882 1.137  H111 DCX 27 
DCX H112 2H11 H 0 0 N N N 62.103 10.321 -23.858 -4.523 -1.313 -0.590 H112 DCX 28 
DCX H101 1H10 H 0 0 N N N 61.044 11.996 -22.838 -3.172 0.703  -1.098 H101 DCX 29 
DCX H102 2H10 H 0 0 N N N 59.577 10.923 -22.867 -3.166 1.134  0.629  H102 DCX 30 
DCX H91  1H9  H 0 1 N N N 59.769 10.365 -20.635 -2.021 -1.001 1.157  H91  DCX 31 
DCX H92  2H9  H 0 1 N N N 61.541 10.621 -20.601 -2.028 -1.432 -0.570 H92  DCX 32 
DCX H81  1H8  H 0 1 N N N 61.200 13.055 -20.837 -0.677 0.585  -1.078 H81  DCX 33 
DCX H82  2H8  H 0 1 N N N 59.383 12.753 -20.835 -0.670 1.015  0.649  H82  DCX 34 
DCX H71  1H7  H 0 1 N N N 60.873 11.717 -18.507 0.468  -1.550 -0.550 H71  DCX 35 
DCX H72  2H7  H 0 1 N N N 59.278 12.574 -18.631 0.474  -1.120 1.177  H72  DCX 36 
DCX H41  1H4  H 0 1 N N N 60.954 15.862 -19.304 2.970  -1.238 1.197  H41  DCX 37 
DCX H42  2H4  H 0 1 N N N 59.504 14.848 -19.693 2.964  -1.669 -0.530 H42  DCX 38 
DCX H21  1H2  H 0 1 N N N 60.401 17.104 -15.736 5.581  1.961  1.078  H21  DCX 39 
DCX H22  2H2  H 0 1 N N N 61.184 17.412 -17.323 3.806  2.064  1.151  H22  DCX 40 
DCX H23  3H2  H 0 1 N N N 59.618 18.198 -16.926 4.675  0.925  2.207  H23  DCX 41 
# 
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 
DCX C3  P1   SING N N 1  
DCX C3  H31  SING N N 2  
DCX C3  H32  SING N N 3  
DCX C3  H33  SING N N 4  
DCX O4  P1   DOUB N N 5  
DCX C6  C7   SING N N 6  
DCX C6  C4   SING N N 7  
DCX C6  H61  SING N N 8  
DCX C6  H62  SING N N 9  
DCX C14 C13  SING N N 10 
DCX C14 H141 SING N N 11 
DCX C14 H142 SING N N 12 
DCX C14 H143 SING N N 13 
DCX C13 C12  SING N N 14 
DCX C13 H131 SING N N 15 
DCX C13 H132 SING N N 16 
DCX C12 C11  SING N N 17 
DCX C12 H121 SING N N 18 
DCX C12 H122 SING N N 19 
DCX C11 C10  SING N N 20 
DCX C11 H111 SING N N 21 
DCX C11 H112 SING N N 22 
DCX C10 C9   SING N N 23 
DCX C10 H101 SING N N 24 
DCX C10 H102 SING N N 25 
DCX C9  C8   SING N N 26 
DCX C9  H91  SING N N 27 
DCX C9  H92  SING N N 28 
DCX C8  C7   SING N N 29 
DCX C8  H81  SING N N 30 
DCX C8  H82  SING N N 31 
DCX C7  H71  SING N N 32 
DCX C7  H72  SING N N 33 
DCX C4  P1   SING N N 34 
DCX C4  H41  SING N N 35 
DCX C4  H42  SING N N 36 
DCX P1  C2   SING N N 37 
DCX C2  H21  SING N N 38 
DCX C2  H22  SING N N 39 
DCX C2  H23  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 
DCX SMILES           ACDLabs              10.04 O=P(CCCCCCCCCC)(C)C                                              
DCX InChI            InChI                1.02b InChI=1/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3 
DCX InChIKey         InChI                1.02b GSVLCKASFMVUSW-UHFFFAOYAZ                                        
DCX SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCC[P](C)(C)=O                                            
DCX SMILES           CACTVS               3.341 CCCCCCCCCC[P](C)(C)=O                                            
DCX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCP(=O)(C)C                                              
DCX SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCP(=O)(C)C                                              
# 
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 
DCX "SYSTEMATIC NAME" ACDLabs              10.04 "decyl(dimethyl)phosphane oxide" 
DCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-dimethylphosphoryldecane       
# 
