data_4NE # _chem_comp.id 4NE _chem_comp.name tetrabutylphosphonium _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H36 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-11-12 _chem_comp.pdbx_modified_date 2014-01-10 _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 259.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4NE _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 4NEY _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 4NE C10 C10 C 0 1 N N N 26.005 37.624 64.609 1.488 -0.002 -1.053 C10 4NE 1 4NE C13 C13 C 0 1 N N N 26.264 33.728 64.577 5.236 -0.005 -0.169 C13 4NE 2 4NE C15 C15 C 0 1 N N N 27.719 40.356 67.023 -2.738 0.003 -0.169 C15 4NE 3 4NE C17 C17 C 0 1 N N N 28.929 41.167 69.050 -5.236 0.005 -0.169 C17 4NE 4 4NE P01 P01 P 1 1 N N N 25.823 38.744 65.852 0.000 -0.000 0.000 P01 4NE 5 4NE C02 C02 C 0 1 N N N 25.329 40.241 65.234 -0.002 -1.488 1.053 C02 4NE 6 4NE C03 C03 C 0 1 N N N 25.720 40.584 63.774 -0.003 -2.738 0.169 C03 4NE 7 4NE C04 C04 C 0 1 N N N 26.278 42.000 63.603 -0.004 -3.987 1.053 C04 4NE 8 4NE C05 C05 C 0 1 N N N 26.023 42.496 62.196 -0.005 -5.236 0.169 C05 4NE 9 4NE C06 C06 C 0 1 N N N 24.703 38.163 66.992 0.002 1.488 1.053 C06 4NE 10 4NE C07 C07 C 0 1 N N N 23.330 37.701 66.461 0.003 2.738 0.169 C07 4NE 11 4NE C08 C08 C 0 1 N N N 22.434 37.020 67.512 0.004 3.987 1.053 C08 4NE 12 4NE C09 C09 C 0 1 N N N 21.043 36.806 66.932 0.005 5.236 0.169 C09 4NE 13 4NE C11 C11 C 0 1 N N N 26.384 36.197 65.027 2.738 -0.003 -0.169 C11 4NE 14 4NE C12 C12 C 0 1 N N N 25.910 35.118 64.040 3.987 -0.004 -1.053 C12 4NE 15 4NE C14 C14 C 0 1 N N N 27.321 38.927 66.648 -1.488 0.002 -1.053 C14 4NE 16 4NE C16 C16 C 0 1 N N N 27.572 40.735 68.491 -3.987 0.004 -1.053 C16 4NE 17 4NE H10 H10 H 0 1 N N N 25.051 37.571 64.064 1.488 -0.891 -1.682 H10 4NE 18 4NE H10A H10A H 0 0 N N N 26.792 37.996 63.936 1.489 0.888 -1.682 H10A 4NE 19 4NE H13 H13 H 0 1 N N N 25.922 32.962 63.866 6.126 -0.006 -0.799 H13 4NE 20 4NE H13A H13A H 0 0 N N N 27.354 33.651 64.703 5.237 0.885 0.460 H13A 4NE 21 4NE H13B H13B H 0 0 N N N 25.771 33.574 65.548 5.235 -0.895 0.460 H13B 4NE 22 4NE H15 H15 H 0 1 N N N 28.775 40.494 66.746 -2.739 -0.887 0.460 H15 4NE 23 4NE H15A H15A H 0 0 N N N 27.093 41.043 66.435 -2.737 0.893 0.460 H15A 4NE 24 4NE H17 H17 H 0 1 N N N 28.819 41.440 70.110 -6.126 0.006 -0.799 H17 4NE 25 4NE H17A H17A H 0 0 N N N 29.645 40.337 68.957 -5.237 -0.885 0.460 H17A 4NE 26 4NE H17B H17B H 0 0 N N N 29.299 42.035 68.484 -5.235 0.895 0.460 H17B 4NE 27 4NE H02 H02 H 0 1 N N N 24.231 40.276 65.297 0.888 -1.489 1.682 H02 4NE 28 4NE H02A H02A H 0 0 N N N 25.758 41.021 65.880 -0.891 -1.488 1.682 H02A 4NE 29 4NE H03 H03 H 0 1 N N N 26.485 39.867 63.442 -0.893 -2.737 -0.460 H03 4NE 30 4NE H03A H03A H 0 0 N N N 24.825 40.485 63.142 0.887 -2.739 -0.460 H03A 4NE 31 4NE H04 H04 H 0 1 N N N 25.786 42.673 64.320 0.886 -3.988 1.682 H04 4NE 32 4NE H04A H04A H 0 0 N N N 27.361 41.989 63.794 -0.894 -3.986 1.682 H04A 4NE 33 4NE H05 H05 H 0 1 N N N 26.428 43.513 62.086 -0.895 -5.235 -0.460 H05 4NE 34 4NE H05A H05A H 0 0 N N N 26.515 41.826 61.476 0.885 -5.237 -0.460 H05A 4NE 35 4NE H05B H05B H 0 0 N N N 24.940 42.510 62.003 -0.006 -6.126 0.799 H05B 4NE 36 4NE H06 H06 H 0 1 N N N 25.166 37.306 67.503 -0.888 1.489 1.682 H06 4NE 37 4NE H06A H06A H 0 0 N N N 24.522 38.969 67.719 0.891 1.488 1.682 H06A 4NE 38 4NE H07 H07 H 0 1 N N N 22.797 38.582 66.075 0.893 2.737 -0.460 H07 4NE 39 4NE H07A H07A H 0 0 N N N 23.501 36.987 65.641 -0.887 2.739 -0.460 H07A 4NE 40 4NE H08 H08 H 0 1 N N N 22.869 36.049 67.790 -0.886 3.988 1.682 H08 4NE 41 4NE H08A H08A H 0 0 N N N 22.365 37.660 68.404 0.894 3.986 1.682 H08A 4NE 42 4NE H09 H09 H 0 1 N N N 20.403 36.320 67.683 0.895 5.235 -0.460 H09 4NE 43 4NE H09A H09A H 0 0 N N N 20.608 37.777 66.654 -0.885 5.237 -0.460 H09A 4NE 44 4NE H09B H09B H 0 0 N N N 21.112 36.166 66.040 0.006 6.126 0.798 H09B 4NE 45 4NE H11 H11 H 0 1 N N N 27.480 36.138 65.107 2.739 0.887 0.460 H11 4NE 46 4NE H11A H11A H 0 0 N N N 25.933 35.991 66.009 2.737 -0.893 0.460 H11A 4NE 47 4NE H12 H12 H 0 1 N N N 26.403 35.270 63.069 3.988 0.886 -1.682 H12 4NE 48 4NE H12A H12A H 0 0 N N N 24.820 35.193 63.913 3.986 -0.894 -1.682 H12A 4NE 49 4NE H14 H14 H 0 1 N N N 28.103 38.524 65.988 -1.489 -0.888 -1.682 H14 4NE 50 4NE H14A H14A H 0 0 N N N 27.283 38.336 67.575 -1.488 0.891 -1.682 H14A 4NE 51 4NE H16 H16 H 0 1 N N N 26.857 41.566 68.584 -3.986 0.894 -1.682 H16 4NE 52 4NE H16A H16A H 0 0 N N N 27.203 39.867 69.057 -3.988 -0.886 -1.682 H16A 4NE 53 # 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 4NE C10 P01 SING N N 1 4NE C10 C11 SING N N 2 4NE C13 C12 SING N N 3 4NE C15 C14 SING N N 4 4NE C15 C16 SING N N 5 4NE C17 C16 SING N N 6 4NE P01 C02 SING N N 7 4NE P01 C06 SING N N 8 4NE P01 C14 SING N N 9 4NE C02 C03 SING N N 10 4NE C03 C04 SING N N 11 4NE C04 C05 SING N N 12 4NE C06 C07 SING N N 13 4NE C07 C08 SING N N 14 4NE C08 C09 SING N N 15 4NE C11 C12 SING N N 16 4NE C10 H10 SING N N 17 4NE C10 H10A SING N N 18 4NE C13 H13 SING N N 19 4NE C13 H13A SING N N 20 4NE C13 H13B SING N N 21 4NE C15 H15 SING N N 22 4NE C15 H15A SING N N 23 4NE C17 H17 SING N N 24 4NE C17 H17A SING N N 25 4NE C17 H17B SING N N 26 4NE C02 H02 SING N N 27 4NE C02 H02A SING N N 28 4NE C03 H03 SING N N 29 4NE C03 H03A SING N N 30 4NE C04 H04 SING N N 31 4NE C04 H04A SING N N 32 4NE C05 H05 SING N N 33 4NE C05 H05A SING N N 34 4NE C05 H05B SING N N 35 4NE C06 H06 SING N N 36 4NE C06 H06A SING N N 37 4NE C07 H07 SING N N 38 4NE C07 H07A SING N N 39 4NE C08 H08 SING N N 40 4NE C08 H08A SING N N 41 4NE C09 H09 SING N N 42 4NE C09 H09A SING N N 43 4NE C09 H09B SING N N 44 4NE C11 H11 SING N N 45 4NE C11 H11A SING N N 46 4NE C12 H12 SING N N 47 4NE C12 H12A SING N N 48 4NE C14 H14 SING N N 49 4NE C14 H14A SING N N 50 4NE C16 H16 SING N N 51 4NE C16 H16A SING N N 52 # 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 4NE SMILES ACDLabs 12.01 "CCCC[P+](CCCC)(CCCC)CCCC" 4NE InChI InChI 1.03 "InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1" 4NE InChIKey InChI 1.03 BJQWBACJIAKDTJ-UHFFFAOYSA-N 4NE SMILES_CANONICAL CACTVS 3.370 "CCCC[P+](CCCC)(CCCC)CCCC" 4NE SMILES CACTVS 3.370 "CCCC[P+](CCCC)(CCCC)CCCC" 4NE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[P+](CCCC)(CCCC)CCCC" 4NE SMILES "OpenEye OEToolkits" 1.7.6 "CCCC[P+](CCCC)(CCCC)CCCC" # 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 4NE "SYSTEMATIC NAME" ACDLabs 12.01 tetrabutylphosphonium 4NE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 tetrabutylphosphanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4NE "Create component" 2013-11-12 RCSB 4NE "Initial release" 2014-01-15 RCSB #