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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3 
3EP InChIKey         InChI                1.02b RXJKFRMDXUJTEX-UHFFFAOYAD                  
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                                  
# 
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 
# 
