data_6E0
# 
_chem_comp.id                                    6E0 
_chem_comp.name                                  "octadecylphosphonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H39 O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-18 
_chem_comp.pdbx_modified_date                    2016-07-01 
_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                        334.474 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6E0 
_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        5FIC 
_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 
6E0 C15  C1  C 0 1 N N N -61.972 -0.273 -68.042 3.909   0.158  0.029  C15  6E0 1  
6E0 C16  C2  C 0 1 N N N -62.148 -1.046 -69.349 5.136   -0.753 -0.036 C16  6E0 2  
6E0 C17  C3  C 0 1 N N N -62.550 -0.137 -70.505 6.407   0.097  0.029  C17  6E0 3  
6E0 C18  C4  C 0 1 N N N -62.901 -0.888 -71.777 7.634   -0.813 -0.037 C18  6E0 4  
6E0 C01  C5  C 0 1 N N N -51.282 -3.842 -69.783 -13.575 0.582  0.032  C01  6E0 5  
6E0 C02  C6  C 0 1 N N N -50.635 -2.904 -68.771 -12.348 -0.329 -0.034 C02  6E0 6  
6E0 C03  C7  C 0 1 N N N -50.445 -3.571 -67.401 -11.078 0.521  0.031  C03  6E0 7  
6E0 C04  C8  C 0 1 N N N -50.791 -2.661 -66.220 -9.850  -0.389 -0.034 C04  6E0 8  
6E0 C05  C9  C 0 1 N N N -52.217 -2.110 -66.309 -8.580  0.461  0.031  C05  6E0 9  
6E0 C06  C10 C 0 1 N N N -52.867 -1.825 -64.955 -7.352  -0.450 -0.034 C06  6E0 10 
6E0 C07  C11 C 0 1 N N N -54.151 -1.007 -65.112 -6.082  0.400  0.031  C07  6E0 11 
6E0 C08  C12 C 0 1 N N N -55.337 -1.629 -64.374 -4.854  -0.511 -0.035 C08  6E0 12 
6E0 C09  C13 C 0 1 N N N -56.521 -0.669 -64.240 -3.584  0.340  0.030  C09  6E0 13 
6E0 C10  C14 C 0 1 N N N -57.816 -1.278 -64.778 -2.357  -0.571 -0.035 C10  6E0 14 
6E0 C11  C15 C 0 1 N N N -59.071 -0.646 -64.176 -1.087  0.279  0.030  C11  6E0 15 
6E0 C12  C16 C 0 1 N N N -60.339 -1.329 -64.692 0.141   -0.632 -0.036 C12  6E0 16 
6E0 C13  C17 C 0 1 N N N -61.150 -0.447 -65.643 1.411   0.219  0.030  C13  6E0 17 
6E0 C14  C18 C 0 1 N N N -61.489 -1.196 -66.928 2.639   -0.692 -0.036 C14  6E0 18 
6E0 P19  P1  P 0 1 N N N -63.924 0.191  -72.905 9.148   0.200  0.041  P19  6E0 19 
6E0 O20  O1  O 0 1 N N N -65.313 0.215  -72.450 9.109   1.052  1.250  O20  6E0 20 
6E0 O21  O2  O 0 1 N N N -63.839 -0.407 -74.440 10.436  -0.764 0.104  O21  6E0 21 
6E0 O22  O3  O 0 1 N N N -63.324 1.729  -72.873 9.238   1.131  -1.270 O22  6E0 22 
6E0 H152 H1  H 0 0 N N N -61.233 0.527  -68.193 3.923   0.720  0.963  H152 6E0 23 
6E0 H151 H2  H 0 0 N N N -62.937 0.169  -67.752 3.926   0.851  -0.812 H151 6E0 24 
6E0 H161 H3  H 0 0 N N N -62.930 -1.807 -69.208 5.120   -1.446 0.805  H161 6E0 25 
6E0 H162 H4  H 0 0 N N N -61.197 -1.539 -69.600 5.123   -1.315 -0.970 H162 6E0 26 
6E0 H172 H5  H 0 0 N N N -61.711 0.541  -70.722 6.423   0.791  -0.812 H172 6E0 27 
6E0 H171 H6  H 0 0 N N N -63.426 0.451  -70.196 6.420   0.659  0.963  H171 6E0 28 
6E0 H182 H7  H 0 0 N N N -63.475 -1.790 -71.519 7.618   -1.507 0.804  H182 6E0 29 
6E0 H181 H8  H 0 0 N N N -61.975 -1.178 -72.294 7.621   -1.375 -0.971 H181 6E0 30 
6E0 H012 H9  H 0 0 N N N -51.397 -3.321 -70.745 -13.561 1.144  0.966  H012 6E0 31 
6E0 H011 H10 H 0 0 N N N -50.646 -4.729 -69.920 -13.559 1.275  -0.809 H011 6E0 32 
6E0 H013 H11 H 0 0 N N N -52.271 -4.153 -69.414 -14.480 -0.024 -0.015 H013 6E0 33 
6E0 H021 H12 H 0 0 N N N -49.651 -2.594 -69.154 -12.364 -1.022 0.807  H021 6E0 34 
6E0 H022 H13 H 0 0 N N N -51.276 -2.019 -68.648 -12.361 -0.891 -0.968 H022 6E0 35 
6E0 H032 H14 H 0 0 N N N -51.091 -4.460 -67.355 -11.061 1.215  -0.810 H032 6E0 36 
6E0 H031 H15 H 0 0 N N N -49.393 -3.877 -67.307 -11.064 1.083  0.965  H031 6E0 37 
6E0 H041 H16 H 0 0 N N N -50.692 -3.237 -65.288 -9.867  -1.083 0.807  H041 6E0 38 
6E0 H042 H17 H 0 0 N N N -50.086 -1.817 -66.205 -9.864  -0.951 -0.968 H042 6E0 39 
6E0 H051 H18 H 0 0 N N N -52.188 -1.171 -66.882 -8.563  1.154  -0.810 H051 6E0 40 
6E0 H052 H19 H 0 0 N N N -52.838 -2.846 -66.841 -8.566  1.023  0.965  H052 6E0 41 
6E0 H061 H20 H 0 0 N N N -53.109 -2.780 -64.466 -7.369  -1.143 0.807  H061 6E0 42 
6E0 H062 H21 H 0 0 N N N -52.159 -1.262 -64.329 -7.366  -1.012 -0.969 H062 6E0 43 
6E0 H071 H22 H 0 0 N N N -53.977 0.003  -64.712 -6.065  1.094  -0.811 H071 6E0 44 
6E0 H072 H23 H 0 0 N N N -54.398 -0.940 -66.182 -6.068  0.962  0.965  H072 6E0 45 
6E0 H081 H24 H 0 0 N N N -55.668 -2.520 -64.928 -4.871  -1.204 0.806  H081 6E0 46 
6E0 H082 H25 H 0 0 N N N -55.008 -1.925 -63.367 -4.868  -1.072 -0.969 H082 6E0 47 
6E0 H091 H26 H 0 0 N N N -56.299 0.249  -64.804 -3.568  1.033  -0.811 H091 6E0 48 
6E0 H092 H27 H 0 0 N N N -56.659 -0.422 -63.177 -3.570  0.901  0.964  H092 6E0 49 
6E0 H101 H28 H 0 0 N N N -57.842 -1.138 -65.869 -2.373  -1.264 0.806  H101 6E0 50 
6E0 H102 H29 H 0 0 N N N -57.820 -2.353 -64.546 -2.371  -1.133 -0.969 H102 6E0 51 
6E0 H112 H30 H 0 0 N N N -59.032 -0.744 -63.081 -1.070  0.972  -0.811 H112 6E0 52 
6E0 H111 H31 H 0 0 N N N -59.102 0.419  -64.448 -1.073  0.841  0.964  H111 6E0 53 
6E0 H121 H32 H 0 0 N N N -60.972 -1.590 -63.831 0.124   -1.325 0.805  H121 6E0 54 
6E0 H122 H33 H 0 0 N N N -60.050 -2.246 -65.226 0.127   -1.194 -0.970 H122 6E0 55 
6E0 H131 H34 H 0 0 N N N -60.562 0.448  -65.893 1.428   0.912  -0.812 H131 6E0 56 
6E0 H132 H35 H 0 0 N N N -62.084 -0.145 -65.146 1.425   0.780  0.964  H132 6E0 57 
6E0 H142 H36 H 0 0 N N N -62.281 -1.927 -66.710 2.625   -1.254 -0.970 H142 6E0 58 
6E0 H141 H37 H 0 0 N N N -60.588 -1.724 -67.275 2.622   -1.385 0.805  H141 6E0 59 
6E0 H211 H38 H 0 0 N N N -64.712 -0.625 -74.744 11.279  -0.292 0.147  H211 6E0 60 
6E0 H221 H39 H 0 0 N N N -63.997 2.326  -72.566 9.267   0.638  -2.101 H221 6E0 61 
# 
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 
6E0 O21 P19  SING N N 1  
6E0 P19 O22  SING N N 2  
6E0 P19 O20  DOUB N N 3  
6E0 P19 C18  SING N N 4  
6E0 C18 C17  SING N N 5  
6E0 C17 C16  SING N N 6  
6E0 C01 C02  SING N N 7  
6E0 C16 C15  SING N N 8  
6E0 C02 C03  SING N N 9  
6E0 C15 C14  SING N N 10 
6E0 C03 C04  SING N N 11 
6E0 C14 C13  SING N N 12 
6E0 C05 C04  SING N N 13 
6E0 C05 C06  SING N N 14 
6E0 C13 C12  SING N N 15 
6E0 C07 C06  SING N N 16 
6E0 C07 C08  SING N N 17 
6E0 C10 C09  SING N N 18 
6E0 C10 C11  SING N N 19 
6E0 C12 C11  SING N N 20 
6E0 C08 C09  SING N N 21 
6E0 C15 H152 SING N N 22 
6E0 C15 H151 SING N N 23 
6E0 C16 H161 SING N N 24 
6E0 C16 H162 SING N N 25 
6E0 C17 H172 SING N N 26 
6E0 C17 H171 SING N N 27 
6E0 C18 H182 SING N N 28 
6E0 C18 H181 SING N N 29 
6E0 C01 H012 SING N N 30 
6E0 C01 H011 SING N N 31 
6E0 C01 H013 SING N N 32 
6E0 C02 H021 SING N N 33 
6E0 C02 H022 SING N N 34 
6E0 C03 H032 SING N N 35 
6E0 C03 H031 SING N N 36 
6E0 C04 H041 SING N N 37 
6E0 C04 H042 SING N N 38 
6E0 C05 H051 SING N N 39 
6E0 C05 H052 SING N N 40 
6E0 C06 H061 SING N N 41 
6E0 C06 H062 SING N N 42 
6E0 C07 H071 SING N N 43 
6E0 C07 H072 SING N N 44 
6E0 C08 H081 SING N N 45 
6E0 C08 H082 SING N N 46 
6E0 C09 H091 SING N N 47 
6E0 C09 H092 SING N N 48 
6E0 C10 H101 SING N N 49 
6E0 C10 H102 SING N N 50 
6E0 C11 H112 SING N N 51 
6E0 C11 H111 SING N N 52 
6E0 C12 H121 SING N N 53 
6E0 C12 H122 SING N N 54 
6E0 C13 H131 SING N N 55 
6E0 C13 H132 SING N N 56 
6E0 C14 H142 SING N N 57 
6E0 C14 H141 SING N N 58 
6E0 O21 H211 SING N N 59 
6E0 O22 H221 SING N N 60 
# 
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 
6E0 SMILES           ACDLabs              12.01 "C(CCCCCCCCCCCCCC)CCCP(O)(=O)O"                                                                          
6E0 InChI            InChI                1.03  "InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)" 
6E0 InChIKey         InChI                1.03  FTMKAMVLFVRZQX-UHFFFAOYSA-N                                                                              
6E0 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCC[P](O)(O)=O"                                                                          
6E0 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC[P](O)(O)=O"                                                                          
6E0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCCCCCCCCCCCCCCCP(=O)(O)O"                                                                            
6E0 SMILES           "OpenEye OEToolkits" 2.0.4 "CCCCCCCCCCCCCCCCCCP(=O)(O)O"                                                                            
# 
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 
6E0 "SYSTEMATIC NAME" ACDLabs              12.01 "octadecylphosphonic acid" 
6E0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "octadecylphosphonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6E0 "Create component" 2016-03-18 RCSB 
6E0 "Initial release"  2016-07-06 RCSB 
# 
