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 #