data_3EP # _chem_comp.id 3EP _chem_comp.name TRIETHYLPHOSPHANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-06-09 _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 118.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3EP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1E3B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 3EP P1 P1 P 0 1 N N N 49.457 10.944 11.536 -0.055 -0.499 -0.013 P1 3EP 1 3EP C1 C1 C 0 1 N N N 48.114 10.438 12.661 1.412 0.415 0.558 C1 3EP 2 3EP C2 C2 C 0 1 N N N 47.770 11.437 13.702 2.653 -0.104 -0.169 C2 3EP 3 3EP C3 C3 C 0 1 N N N 48.872 10.584 9.841 -1.229 0.397 1.054 C3 3EP 4 3EP C4 C4 C 0 1 N N N 49.638 9.552 9.103 -1.091 -0.101 2.494 C4 3EP 5 3EP C5 C5 C 0 1 N N N 50.815 9.739 11.818 -0.337 0.551 -1.476 C5 3EP 6 3EP C6 C6 C 0 1 N N N 50.815 9.152 13.175 -1.304 -0.152 -2.431 C6 3EP 7 3EP H12 2H1 H 0 1 N N N 47.205 10.157 12.078 1.534 0.271 1.632 H12 3EP 8 3EP H11 1H1 H 0 1 N N N 48.352 9.455 13.130 1.285 1.477 0.346 H11 3EP 9 3EP H23 3H2 H 0 1 N N N 46.948 11.127 14.389 3.532 0.443 0.172 H23 3EP 10 3EP H22 2H2 H 0 1 N N N 48.678 11.717 14.284 2.781 -1.165 0.042 H22 3EP 11 3EP H21 1H2 H 0 1 N N N 47.531 12.419 13.232 2.532 0.039 -1.243 H21 3EP 12 3EP H32 2H3 H 0 1 N N N 47.790 10.313 9.861 -1.011 1.464 1.017 H32 3EP 13 3EP H31 1H3 H 0 1 N N N 48.829 11.525 9.245 -2.246 0.221 0.705 H31 3EP 14 3EP H43 3H4 H 0 1 N N N 49.281 9.332 8.069 -1.854 0.366 3.115 H43 3EP 15 3EP H42 2H4 H 0 1 N N N 50.719 9.822 9.082 -1.216 -1.183 2.518 H42 3EP 16 3EP H41 1H4 H 0 1 N N N 49.680 8.610 9.699 -0.103 0.158 2.875 H41 3EP 17 3EP H52 2H5 H 0 1 N N N 50.797 8.938 11.042 -0.765 1.503 -1.162 H52 3EP 18 3EP H51 1H5 H 0 1 N N N 51.804 10.199 11.588 0.610 0.728 -1.984 H51 3EP 19 3EP H63 3H6 H 0 1 N N N 51.639 8.420 13.346 -1.526 0.504 -3.272 H63 3EP 20 3EP H62 2H6 H 0 1 N N N 50.832 9.953 13.950 -0.848 -1.071 -2.798 H62 3EP 21 3EP H61 1H6 H 0 1 N N N 49.825 8.691 13.404 -2.227 -0.390 -1.903 H61 3EP 22 # 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 3EP P1 C1 SING N N 1 3EP P1 C3 SING N N 2 3EP P1 C5 SING N N 3 3EP C1 C2 SING N N 4 3EP C1 H12 SING N N 5 3EP C1 H11 SING N N 6 3EP C2 H23 SING N N 7 3EP C2 H22 SING N N 8 3EP C2 H21 SING N N 9 3EP C3 C4 SING N N 10 3EP C3 H32 SING N N 11 3EP C3 H31 SING N N 12 3EP C4 H43 SING N N 13 3EP C4 H42 SING N N 14 3EP C4 H41 SING N N 15 3EP C5 C6 SING N N 16 3EP C5 H52 SING N N 17 3EP C5 H51 SING N N 18 3EP C6 H63 SING N N 19 3EP C6 H62 SING N N 20 3EP C6 H61 SING N N 21 # 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 3EP SMILES ACDLabs 10.04 "P(CC)(CC)CC" 3EP SMILES_CANONICAL CACTVS 3.341 "CCP(CC)CC" 3EP SMILES CACTVS 3.341 "CCP(CC)CC" 3EP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCP(CC)CC" 3EP SMILES "OpenEye OEToolkits" 1.5.0 "CCP(CC)CC" 3EP InChI InChI 1.03 "InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3" 3EP InChIKey InChI 1.03 RXJKFRMDXUJTEX-UHFFFAOYSA-N # 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 3EP "SYSTEMATIC NAME" ACDLabs 10.04 triethylphosphane 3EP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 triethylphosphane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3EP "Create component" 2000-06-09 EBI 3EP "Modify descriptor" 2011-06-04 RCSB #