data_3JE # _chem_comp.id 3JE _chem_comp.name "triphenyl(phenylethynyl)phosphonium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H20 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-08-27 _chem_comp.pdbx_modified_date 2014-09-05 _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 363.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JE _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 4R5G _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 3JE C27 C27 C 0 1 Y N N -17.794 50.111 -0.594 4.419 1.066 -0.470 C27 3JE 1 3JE C26 C26 C 0 1 Y N N -18.073 49.078 0.288 5.798 1.057 -0.443 C26 3JE 2 3JE C25 C25 C 0 1 Y N N -17.375 48.986 1.486 6.475 -0.014 0.111 C25 3JE 3 3JE C24 C24 C 0 1 Y N N -16.403 49.924 1.801 5.775 -1.083 0.641 C24 3JE 4 3JE C23 C23 C 0 1 Y N N -16.121 50.962 0.922 4.395 -1.087 0.620 C23 3JE 5 3JE C22 C22 C 0 1 Y N N -16.826 51.049 -0.280 3.707 -0.009 0.063 C22 3JE 6 3JE C21 C21 C 0 1 N N N -16.574 52.007 -1.089 2.275 -0.005 0.039 C21 3JE 7 3JE C20 C20 C 0 1 N N N -16.261 52.928 -1.754 1.101 -0.003 0.019 C20 3JE 8 3JE P7 P7 P 1 1 N N N -15.968 54.138 -2.815 -0.713 0.002 -0.013 P7 3JE 9 3JE C6 C6 C 0 1 Y N N -15.799 53.474 -4.415 -1.288 0.097 -1.730 C6 3JE 10 3JE C5 C5 C 0 1 Y N N -15.447 52.135 -4.571 -2.444 0.791 -2.034 C5 3JE 11 3JE C4 C4 C 0 1 Y N N -15.302 51.592 -5.839 -2.883 0.863 -3.343 C4 3JE 12 3JE C3 C3 C 0 1 Y N N -15.501 52.384 -6.965 -2.165 0.242 -4.348 C3 3JE 13 3JE C2 C2 C 0 1 Y N N -15.847 53.722 -6.807 -1.009 -0.452 -4.044 C2 3JE 14 3JE C1 C1 C 0 1 Y N N -15.992 54.267 -5.540 -0.567 -0.519 -2.736 C1 3JE 15 3JE C14 C14 C 0 1 Y N N -17.293 55.275 -2.690 -1.334 -1.523 0.749 C14 3JE 16 3JE C19 C19 C 0 1 Y N N -17.235 56.514 -3.314 -1.456 -1.609 2.124 C19 3JE 17 3JE C18 C18 C 0 1 Y N N -18.311 57.386 -3.186 -1.929 -2.771 2.704 C18 3JE 18 3JE C17 C17 C 0 1 Y N N -19.421 57.018 -2.436 -2.281 -3.846 1.911 C17 3JE 19 3JE C16 C16 C 0 1 Y N N -19.472 55.781 -1.810 -2.161 -3.760 0.536 C16 3JE 20 3JE C15 C15 C 0 1 Y N N -18.400 54.908 -1.938 -1.691 -2.597 -0.045 C15 3JE 21 3JE C8 C8 C 0 1 Y N N -14.464 54.886 -2.348 -1.330 1.435 0.912 C8 3JE 22 3JE C13 C13 C 0 1 Y N N -13.719 55.588 -3.289 -2.547 1.365 1.565 C13 3JE 23 3JE C12 C12 C 0 1 Y N N -12.516 56.182 -2.926 -3.017 2.457 2.270 C12 3JE 24 3JE C11 C11 C 0 1 Y N N -12.053 56.078 -1.620 -2.271 3.619 2.322 C11 3JE 25 3JE C10 C10 C 0 1 Y N N -12.796 55.376 -0.676 -1.054 3.689 1.671 C10 3JE 26 3JE C9 C9 C 0 1 Y N N -14.000 54.779 -1.041 -0.581 2.595 0.969 C9 3JE 27 3JE H1 H1 H 0 1 N N N -18.333 50.184 -1.527 3.891 1.906 -0.899 H1 3JE 28 3JE H2 H2 H 0 1 N N N -18.830 48.347 0.045 6.351 1.889 -0.855 H2 3JE 29 3JE H3 H3 H 0 1 N N N -17.590 48.182 2.174 7.555 -0.017 0.130 H3 3JE 30 3JE H4 H4 H 0 1 N N N -15.863 49.847 2.733 6.309 -1.917 1.072 H4 3JE 31 3JE H5 H5 H 0 1 N N N -15.365 51.694 1.166 3.850 -1.922 1.033 H5 3JE 32 3JE H6 H6 H 0 1 N N N -15.286 51.517 -3.700 -3.005 1.276 -1.249 H6 3JE 33 3JE H7 H7 H 0 1 N N N -15.034 50.552 -5.952 -3.787 1.405 -3.581 H7 3JE 34 3JE H8 H8 H 0 1 N N N -15.388 51.964 -7.953 -2.510 0.294 -5.370 H8 3JE 35 3JE H9 H9 H 0 1 N N N -16.004 54.341 -7.678 -0.448 -0.937 -4.829 H9 3JE 36 3JE H10 H10 H 0 1 N N N -16.255 55.308 -5.427 0.337 -1.061 -2.498 H10 3JE 37 3JE H11 H11 H 0 1 N N N -16.367 56.797 -3.891 -1.180 -0.769 2.744 H11 3JE 38 3JE H12 H12 H 0 1 N N N -18.284 58.351 -3.670 -2.023 -2.838 3.778 H12 3JE 39 3JE H13 H13 H 0 1 N N N -20.252 57.701 -2.339 -2.651 -4.754 2.364 H13 3JE 40 3JE H14 H14 H 0 1 N N N -20.338 55.500 -1.229 -2.436 -4.600 -0.084 H14 3JE 41 3JE H15 H15 H 0 1 N N N -18.428 53.944 -1.452 -1.600 -2.528 -1.119 H15 3JE 42 3JE H16 H16 H 0 1 N N N -14.076 55.672 -4.305 -3.130 0.456 1.524 H16 3JE 43 3JE H17 H17 H 0 1 N N N -11.940 56.725 -3.660 -3.968 2.402 2.779 H17 3JE 44 3JE H18 H18 H 0 1 N N N -11.119 56.541 -1.338 -2.638 4.472 2.872 H18 3JE 45 3JE H19 H19 H 0 1 N N N -12.439 55.294 0.340 -0.471 4.597 1.712 H19 3JE 46 3JE H20 H20 H 0 1 N N N -14.574 54.232 -0.308 0.371 2.649 0.463 H20 3JE 47 # 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 3JE C3 C2 DOUB Y N 1 3JE C3 C4 SING Y N 2 3JE C2 C1 SING Y N 3 3JE C4 C5 DOUB Y N 4 3JE C1 C6 DOUB Y N 5 3JE C5 C6 SING Y N 6 3JE C6 P7 SING N N 7 3JE C19 C18 DOUB Y N 8 3JE C19 C14 SING Y N 9 3JE C13 C12 DOUB Y N 10 3JE C13 C8 SING Y N 11 3JE C18 C17 SING Y N 12 3JE C12 C11 SING Y N 13 3JE P7 C14 SING N N 14 3JE P7 C8 SING N N 15 3JE P7 C20 SING N N 16 3JE C14 C15 DOUB Y N 17 3JE C17 C16 DOUB Y N 18 3JE C8 C9 DOUB Y N 19 3JE C15 C16 SING Y N 20 3JE C20 C21 TRIP N N 21 3JE C11 C10 DOUB Y N 22 3JE C21 C22 SING N N 23 3JE C9 C10 SING Y N 24 3JE C27 C22 DOUB Y N 25 3JE C27 C26 SING Y N 26 3JE C22 C23 SING Y N 27 3JE C26 C25 DOUB Y N 28 3JE C23 C24 DOUB Y N 29 3JE C25 C24 SING Y N 30 3JE C27 H1 SING N N 31 3JE C26 H2 SING N N 32 3JE C25 H3 SING N N 33 3JE C24 H4 SING N N 34 3JE C23 H5 SING N N 35 3JE C5 H6 SING N N 36 3JE C4 H7 SING N N 37 3JE C3 H8 SING N N 38 3JE C2 H9 SING N N 39 3JE C1 H10 SING N N 40 3JE C19 H11 SING N N 41 3JE C18 H12 SING N N 42 3JE C17 H13 SING N N 43 3JE C16 H14 SING N N 44 3JE C15 H15 SING N N 45 3JE C13 H16 SING N N 46 3JE C12 H17 SING N N 47 3JE C11 H18 SING N N 48 3JE C10 H19 SING N N 49 3JE C9 H20 SING N N 50 # 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 3JE SMILES ACDLabs 12.01 "C(#C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)c4ccccc4" 3JE InChI InChI 1.03 "InChI=1S/C26H20P/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H/q+1" 3JE InChIKey InChI 1.03 ASHQSKHFJGRKOP-UHFFFAOYSA-N 3JE SMILES_CANONICAL CACTVS 3.385 "c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4" 3JE SMILES CACTVS 3.385 "c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4" 3JE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4" 3JE SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4" # 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 3JE "SYSTEMATIC NAME" ACDLabs 12.01 "triphenyl(phenylethynyl)phosphonium" 3JE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "triphenyl(2-phenylethynyl)phosphanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3JE "Create component" 2014-08-27 RCSB 3JE "Initial release" 2014-09-10 RCSB #