data_TRD
# 
_chem_comp.id                                    TRD 
_chem_comp.name                                  TRIDECANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H28" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "LIPID FRAGMENT" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-17 
_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                        184.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TRD 
_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        1CWQ 
_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 
TRD C1   C1   C 0 1 N N N -34.169 37.671 -3.111  -0.403 0.000  7.495  C1   TRD 1  
TRD C2   C2   C 0 1 N N N -34.704 36.988 -4.339  0.480  0.000  6.246  C2   TRD 2  
TRD C3   C3   C 0 1 N N N -33.905 35.796 -4.791  -0.403 0.000  4.997  C3   TRD 3  
TRD C4   C4   C 0 1 N N N -33.924 35.515 -6.265  0.480  0.000  3.747  C4   TRD 4  
TRD C5   C5   C 0 1 N N N -33.694 34.082 -6.654  -0.403 0.000  2.498  C5   TRD 5  
TRD C6   C6   C 0 1 N N N -33.725 33.835 -8.122  0.480  0.000  1.249  C6   TRD 6  
TRD C7   C7   C 0 1 N N N -32.659 32.947 -8.682  -0.403 0.000  0.000  C7   TRD 7  
TRD C8   C8   C 0 1 N N N -32.757 32.760 -10.163 0.480  0.000  -1.249 C8   TRD 8  
TRD C9   C9   C 0 1 N N N -31.888 31.698 -10.760 -0.403 0.000  -2.498 C9   TRD 9  
TRD C10  C10  C 0 1 N N N -32.012 31.542 -12.254 0.480  0.000  -3.747 C10  TRD 10 
TRD C11  C11  C 0 1 N N N -33.352 31.075 -12.754 -0.403 0.000  -4.997 C11  TRD 11 
TRD C12  C12  C 0 1 N N N -33.491 30.912 -14.248 0.480  0.000  -6.246 C12  TRD 12 
TRD C13  C13  C 0 1 N N N -34.789 30.301 -14.687 -0.403 0.000  -7.495 C13  TRD 13 
TRD H11  1H1  H 0 1 N N N -34.761 38.554 -2.776  -1.032 -0.890 7.495  H11  TRD 14 
TRD H12  2H1  H 0 1 N N N -34.059 36.939 -2.277  0.226  0.000  8.385  H12  TRD 15 
TRD H13  3H1  H 0 1 N N N -33.100 37.954 -3.259  -1.032 0.890  7.495  H13  TRD 16 
TRD H21  1H2  H 0 1 N N N -35.772 36.704 -4.190  1.109  0.890  6.246  H21  TRD 17 
TRD H22  2H2  H 0 1 N N N -34.813 37.720 -5.172  1.109  -0.890 6.246  H22  TRD 18 
TRD H31  1H3  H 0 1 N N N -32.852 35.888 -4.436  -1.032 -0.890 4.997  H31  TRD 19 
TRD H32  2H3  H 0 1 N N N -34.226 34.888 -4.228  -1.032 0.890  4.997  H32  TRD 20 
TRD H41  1H4  H 0 1 N N N -34.877 35.883 -6.711  1.109  0.890  3.747  H41  TRD 21 
TRD H42  2H4  H 0 1 N N N -33.193 36.174 -6.788  1.109  -0.890 3.747  H42  TRD 22 
TRD H51  1H5  H 0 1 N N N -32.739 33.707 -6.215  -1.032 -0.890 2.498  H51  TRD 23 
TRD H52  2H5  H 0 1 N N N -34.418 33.414 -6.130  -1.032 0.890  2.498  H52  TRD 24 
TRD H61  1H6  H 0 1 N N N -34.727 33.442 -8.412  1.109  0.890  1.249  H61  TRD 25 
TRD H62  2H6  H 0 1 N N N -33.720 34.809 -8.663  1.109  -0.890 1.249  H62  TRD 26 
TRD H71  1H7  H 0 1 N N N -31.646 33.316 -8.396  -1.032 -0.890 0.000  H71  TRD 27 
TRD H72  2H7  H 0 1 N N N -32.650 31.962 -8.159  -1.032 0.890  0.000  H72  TRD 28 
TRD H81  1H8  H 0 1 N N N -33.819 32.580 -10.449 1.109  0.890  -1.249 H81  TRD 29 
TRD H82  2H8  H 0 1 N N N -32.569 33.731 -10.677 1.109  -0.890 -1.249 H82  TRD 30 
TRD H91  1H9  H 0 1 N N N -30.822 31.867 -10.477 -1.032 -0.890 -2.498 H91  TRD 31 
TRD H92  2H9  H 0 1 N N N -32.070 30.721 -10.254 -1.032 0.890  -2.498 H92  TRD 32 
TRD H101 1H10 H 0 0 N N N -31.728 32.494 -12.760 1.109  0.890  -3.747 H101 TRD 33 
TRD H102 2H10 H 0 0 N N N -31.209 30.867 -12.633 1.109  -0.890 -3.747 H102 TRD 34 
TRD H111 1H11 H 0 0 N N N -33.632 30.123 -12.244 -1.032 -0.890 -4.997 H111 TRD 35 
TRD H112 2H11 H 0 0 N N N -34.151 31.752 -12.373 -1.032 0.890  -4.997 H112 TRD 36 
TRD H121 1H12 H 0 0 N N N -33.326 31.887 -14.762 1.109  0.890  -6.246 H121 TRD 37 
TRD H122 2H12 H 0 0 N N N -32.630 30.333 -14.657 1.109  -0.890 -6.246 H122 TRD 38 
TRD H131 1H13 H 0 0 N N N -34.891 30.180 -15.790 0.226  0.000  -8.385 H131 TRD 39 
TRD H132 2H13 H 0 0 N N N -34.953 29.325 -14.172 -1.032 -0.890 -7.495 H132 TRD 40 
TRD H133 3H13 H 0 0 N N N -35.649 30.880 -14.277 -1.032 0.890  -7.495 H133 TRD 41 
# 
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 
TRD C1  C2   SING N N 1  
TRD C1  H11  SING N N 2  
TRD C1  H12  SING N N 3  
TRD C1  H13  SING N N 4  
TRD C2  C3   SING N N 5  
TRD C2  H21  SING N N 6  
TRD C2  H22  SING N N 7  
TRD C3  C4   SING N N 8  
TRD C3  H31  SING N N 9  
TRD C3  H32  SING N N 10 
TRD C4  C5   SING N N 11 
TRD C4  H41  SING N N 12 
TRD C4  H42  SING N N 13 
TRD C5  C6   SING N N 14 
TRD C5  H51  SING N N 15 
TRD C5  H52  SING N N 16 
TRD C6  C7   SING N N 17 
TRD C6  H61  SING N N 18 
TRD C6  H62  SING N N 19 
TRD C7  C8   SING N N 20 
TRD C7  H71  SING N N 21 
TRD C7  H72  SING N N 22 
TRD C8  C9   SING N N 23 
TRD C8  H81  SING N N 24 
TRD C8  H82  SING N N 25 
TRD C9  C10  SING N N 26 
TRD C9  H91  SING N N 27 
TRD C9  H92  SING N N 28 
TRD C10 C11  SING N N 29 
TRD C10 H101 SING N N 30 
TRD C10 H102 SING N N 31 
TRD C11 C12  SING N N 32 
TRD C11 H111 SING N N 33 
TRD C11 H112 SING N N 34 
TRD C12 C13  SING N N 35 
TRD C12 H121 SING N N 36 
TRD C12 H122 SING N N 37 
TRD C13 H131 SING N N 38 
TRD C13 H132 SING N N 39 
TRD C13 H133 SING N N 40 
# 
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 
TRD SMILES           ACDLabs              10.04 C(CCCCCCCC)CCCC                                             
TRD InChI            InChI                1.02b InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3 
TRD InChIKey         InChI                1.02b IIYFAKIEWZDVMP-UHFFFAOYAO                                   
TRD SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCC                                               
TRD SMILES           CACTVS               3.341 CCCCCCCCCCCCC                                               
TRD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC                                               
TRD SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC                                               
# 
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 
TRD "SYSTEMATIC NAME" ACDLabs              10.04 tridecane 
TRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tridecane 
# 
