data_DOP # _chem_comp.id DOP _chem_comp.name DIOCTYLPHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H35 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 322.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DOP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _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 DOP P P P 0 1 N N N ? ? ? 0.200 -0.030 0.000 P DOP 1 DOP O1 O1 O 0 1 N N N ? ? ? -0.725 0.054 1.314 O1 DOP 2 DOP "O1'" "O1'" O 0 1 N N N ? ? ? -0.725 0.054 -1.314 "O1'" DOP 3 DOP O2 O2 O 0 1 N N N ? ? ? 1.246 1.194 -0.000 O2 DOP 4 DOP O3 O3 O 0 1 N N N ? ? ? 0.941 -1.311 0.000 O3 DOP 5 DOP C1 C1 C 0 1 N N N ? ? ? 0.149 -0.025 2.441 C1 DOP 6 DOP C2 C2 C 0 1 N N N ? ? ? -0.670 0.049 3.730 C2 DOP 7 DOP C3 C3 C 0 1 N N N ? ? ? 0.266 -0.036 4.937 C3 DOP 8 DOP C4 C4 C 0 1 N N N ? ? ? -0.554 0.038 6.226 C4 DOP 9 DOP C5 C5 C 0 1 N N N ? ? ? 0.382 -0.046 7.433 C5 DOP 10 DOP C6 C6 C 0 1 N N N ? ? ? -0.438 0.028 8.722 C6 DOP 11 DOP C7 C7 C 0 1 N N N ? ? ? 0.498 -0.057 9.928 C7 DOP 12 DOP C8 C8 C 0 1 N N N ? ? ? -0.322 0.017 11.218 C8 DOP 13 DOP "C1'" "C1'" C 0 1 N N N ? ? ? 0.149 -0.025 -2.441 "C1'" DOP 14 DOP "C2'" "C2'" C 0 1 N N N ? ? ? -0.671 0.049 -3.730 "C2'" DOP 15 DOP "C3'" "C3'" C 0 1 N N N ? ? ? 0.265 -0.036 -4.937 "C3'" DOP 16 DOP "C4'" "C4'" C 0 1 N N N ? ? ? -0.555 0.038 -6.226 "C4'" DOP 17 DOP "C5'" "C5'" C 0 1 N N N ? ? ? 0.381 -0.046 -7.433 "C5'" DOP 18 DOP "C6'" "C6'" C 0 1 N N N ? ? ? -0.439 0.028 -8.722 "C6'" DOP 19 DOP "C7'" "C7'" C 0 1 N N N ? ? ? 0.497 -0.057 -9.928 "C7'" DOP 20 DOP "C8'" "C8'" C 0 1 N N N ? ? ? -0.323 0.017 -11.217 "C8'" DOP 21 DOP HO2 HO2 H 0 1 N N N ? ? ? 0.723 2.008 0.000 HO2 DOP 22 DOP H11 1H1 H 0 1 N N N ? ? ? 0.857 0.803 2.412 H11 DOP 23 DOP H12 2H1 H 0 1 N N N ? ? ? 0.694 -0.969 2.412 H12 DOP 24 DOP H21 1H2 H 0 1 N N N ? ? ? -1.377 -0.779 3.760 H21 DOP 25 DOP H22 2H2 H 0 1 N N N ? ? ? -1.215 0.993 3.760 H22 DOP 26 DOP H31 1H3 H 0 1 N N N ? ? ? 0.973 0.792 4.908 H31 DOP 27 DOP H32 2H3 H 0 1 N N N ? ? ? 0.811 -0.979 4.908 H32 DOP 28 DOP H41 1H4 H 0 1 N N N ? ? ? -1.261 -0.790 6.255 H41 DOP 29 DOP H42 2H4 H 0 1 N N N ? ? ? -1.099 0.982 6.255 H42 DOP 30 DOP H51 1H5 H 0 1 N N N ? ? ? 1.089 0.782 7.403 H51 DOP 31 DOP H52 2H5 H 0 1 N N N ? ? ? 0.927 -0.990 7.403 H52 DOP 32 DOP H61 1H6 H 0 1 N N N ? ? ? -1.145 -0.800 8.751 H61 DOP 33 DOP H62 2H6 H 0 1 N N N ? ? ? -0.983 0.971 8.751 H62 DOP 34 DOP H71 1H7 H 0 1 N N N ? ? ? 1.205 0.771 9.899 H71 DOP 35 DOP H72 2H7 H 0 1 N N N ? ? ? 1.043 -1.000 9.899 H72 DOP 36 DOP H81 1H8 H 0 1 N N N ? ? ? 0.344 -0.043 12.077 H81 DOP 37 DOP H82 2H8 H 0 1 N N N ? ? ? -0.867 0.961 11.247 H82 DOP 38 DOP H83 3H8 H 0 1 N N N ? ? ? -1.029 -0.811 11.247 H83 DOP 39 DOP "H1'1" "1H1'" H 0 0 N N N ? ? ? 0.856 0.803 -2.412 "H1'1" DOP 40 DOP "H1'2" "2H1'" H 0 0 N N N ? ? ? 0.694 -0.969 -2.412 "H1'2" DOP 41 DOP "H2'1" "1H2'" H 0 0 N N N ? ? ? -1.378 -0.779 -3.759 "H2'1" DOP 42 DOP "H2'2" "2H2'" H 0 0 N N N ? ? ? -1.216 0.993 -3.759 "H2'2" DOP 43 DOP "H3'1" "1H3'" H 0 0 N N N ? ? ? 0.972 0.792 -4.908 "H3'1" DOP 44 DOP "H3'2" "2H3'" H 0 0 N N N ? ? ? 0.810 -0.979 -4.908 "H3'2" DOP 45 DOP "H4'1" "1H4'" H 0 0 N N N ? ? ? -1.262 -0.790 -6.255 "H4'1" DOP 46 DOP "H4'2" "2H4'" H 0 0 N N N ? ? ? -1.100 0.982 -6.255 "H4'2" DOP 47 DOP "H5'1" "1H5'" H 0 0 N N N ? ? ? 1.088 0.782 -7.403 "H5'1" DOP 48 DOP "H5'2" "2H5'" H 0 0 N N N ? ? ? 0.926 -0.990 -7.403 "H5'2" DOP 49 DOP "H6'1" "1H6'" H 0 0 N N N ? ? ? -1.146 -0.800 -8.751 "H6'1" DOP 50 DOP "H6'2" "2H6'" H 0 0 N N N ? ? ? -0.984 0.971 -8.751 "H6'2" DOP 51 DOP "H7'1" "1H7'" H 0 0 N N N ? ? ? 1.204 0.771 -9.899 "H7'1" DOP 52 DOP "H7'2" "2H7'" H 0 0 N N N ? ? ? 1.042 -1.000 -9.899 "H7'2" DOP 53 DOP "H8'1" "1H8'" H 0 0 N N N ? ? ? 0.343 -0.043 -12.077 "H8'1" DOP 54 DOP "H8'2" "2H8'" H 0 0 N N N ? ? ? -1.030 -0.811 -11.247 "H8'2" DOP 55 DOP "H8'3" "3H8'" H 0 0 N N N ? ? ? -0.868 0.961 -11.247 "H8'3" DOP 56 # # 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 DOP P O1 SING N N 1 DOP P "O1'" SING N N 2 DOP P O2 SING N N 3 DOP P O3 DOUB N N 4 DOP O1 C1 SING N N 5 DOP "O1'" "C1'" SING N N 6 DOP O2 HO2 SING N N 7 DOP C1 C2 SING N N 8 DOP C1 H11 SING N N 9 DOP C1 H12 SING N N 10 DOP C2 C3 SING N N 11 DOP C2 H21 SING N N 12 DOP C2 H22 SING N N 13 DOP C3 C4 SING N N 14 DOP C3 H31 SING N N 15 DOP C3 H32 SING N N 16 DOP C4 C5 SING N N 17 DOP C4 H41 SING N N 18 DOP C4 H42 SING N N 19 DOP C5 C6 SING N N 20 DOP C5 H51 SING N N 21 DOP C5 H52 SING N N 22 DOP C6 C7 SING N N 23 DOP C6 H61 SING N N 24 DOP C6 H62 SING N N 25 DOP C7 C8 SING N N 26 DOP C7 H71 SING N N 27 DOP C7 H72 SING N N 28 DOP C8 H81 SING N N 29 DOP C8 H82 SING N N 30 DOP C8 H83 SING N N 31 DOP "C1'" "C2'" SING N N 32 DOP "C1'" "H1'1" SING N N 33 DOP "C1'" "H1'2" SING N N 34 DOP "C2'" "C3'" SING N N 35 DOP "C2'" "H2'1" SING N N 36 DOP "C2'" "H2'2" SING N N 37 DOP "C3'" "C4'" SING N N 38 DOP "C3'" "H3'1" SING N N 39 DOP "C3'" "H3'2" SING N N 40 DOP "C4'" "C5'" SING N N 41 DOP "C4'" "H4'1" SING N N 42 DOP "C4'" "H4'2" SING N N 43 DOP "C5'" "C6'" SING N N 44 DOP "C5'" "H5'1" SING N N 45 DOP "C5'" "H5'2" SING N N 46 DOP "C6'" "C7'" SING N N 47 DOP "C6'" "H6'1" SING N N 48 DOP "C6'" "H6'2" SING N N 49 DOP "C7'" "C8'" SING N N 50 DOP "C7'" "H7'1" SING N N 51 DOP "C7'" "H7'2" SING N N 52 DOP "C8'" "H8'1" SING N N 53 DOP "C8'" "H8'2" SING N N 54 DOP "C8'" "H8'3" SING N N 55 # # 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 DOP SMILES CACTVS 2.87 "CCCCCCCCOP(O)(=O)OCCCCCCCC" DOP SMILES_CANONICAL CACTVS 2.87 "CCCCCCCCOP(O)(=O)OCCCCCCCC" DOP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCOP(=O)(O)OCCCCCCCC" DOP SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCOP(=O)(O)OCCCCCCCC" DOP InChI InChI 1.03 "InChI=1S/C16H35O4P/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,17,18)" DOP InChIKey InChI 1.03 HTDKEJXHILZNPP-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id DOP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.5.0 _pdbx_chem_comp_identifier.identifier "dioctyl hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DOP "Create component" 1999-07-08 RCSB DOP "Modify descriptor" 2011-06-04 RCSB ##