data_TWT
# 
_chem_comp.id                                    TWT 
_chem_comp.name                                  DOCOSANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H46" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-24 
_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                        310.601 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TWT 
_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        ? 
_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 
TWT C1   C1   C 0 1 N N N 100.881 20.510 -10.342 -0.376 -0.004 13.119  C1   TWT 1  
TWT C2   C2   C 0 1 N N N 100.198 20.928 -9.045  0.500  0.005  11.865  C2   TWT 2  
TWT C3   C3   C 0 1 N N N 98.938  20.175 -8.647  -0.389 -0.004 10.620  C3   TWT 3  
TWT C4   C4   C 0 1 N N N 98.711  19.916 -7.160  0.488  0.005  9.367   C4   TWT 4  
TWT C5   C5   C 0 1 N N N 98.896  18.494 -6.662  -0.401 -0.004 8.122   C5   TWT 5  
TWT C6   C6   C 0 1 N N N 99.316  18.302 -5.217  0.475  0.005  6.868   C6   TWT 6  
TWT C7   C7   C 0 1 N N N 99.788  16.909 -4.797  -0.413 -0.004 5.623   C7   TWT 7  
TWT C8   C8   C 0 1 N N N 100.664 16.809 -3.551  0.463  0.005  4.370   C8   TWT 8  
TWT C9   C9   C 0 1 N N N 101.442 18.059 -3.146  -0.426 -0.004 3.125   C9   TWT 9  
TWT C10  C10  C 0 1 N N N 102.527 17.916 -2.070  0.450  0.004  1.871   C10  TWT 10 
TWT C11  C11  C 0 1 N N N 102.158 18.346 -0.651  -0.438 -0.004 0.626   C11  TWT 11 
TWT C12  C12  C 0 1 N N N 103.072 19.342 0.048   0.438  0.004  -0.626  C12  TWT 12 
TWT C13  C13  C 0 1 N N N 103.125 19.285 1.560   -0.450 -0.004 -1.871  C13  TWT 13 
TWT C14  C14  C 0 1 N N N 104.277 18.510 2.181   0.426  0.004  -3.125  C14  TWT 14 
TWT C15  C15  C 0 1 N N N 104.297 18.397 3.703   -0.463 -0.005 -4.370  C15  TWT 15 
TWT C16  C16  C 0 1 N N N 103.979 17.045 4.319   0.413  0.004  -5.623  C16  TWT 16 
TWT C17  C17  C 0 1 N N N 104.996 16.469 5.293   -0.475 -0.005 -6.868  C17  TWT 17 
TWT C18  C18  C 0 1 N N N 104.470 15.943 6.624   0.401  0.004  -8.122  C18  TWT 18 
TWT C19  C19  C 0 1 N N N 105.327 14.910 7.347   -0.488 -0.005 -9.367  C19  TWT 19 
TWT C20  C20  C 0 1 N N N 104.772 14.314 8.632   0.389  0.004  -10.620 C20  TWT 20 
TWT C21  C21  C 0 1 N N N 105.072 12.845 8.899   -0.500 -0.005 -11.865 C21  TWT 21 
TWT C22  C22  C 0 1 N N N 104.582 12.262 10.218  0.376  0.004  -13.119 C22  TWT 22 
TWT H1C1 1H1C H 0 0 N N N 101.805 21.062 -10.634 0.256  0.002  14.005  H1C1 TWT 23 
TWT H1C2 2H1C H 0 0 N N N 100.145 20.552 -11.178 -1.015 0.878  13.122  H1C2 TWT 24 
TWT H1C3 3H1C H 0 0 N N N 101.098 19.417 -10.311 -0.996 -0.900 13.122  H1C3 TWT 25 
TWT H2C1 1H2C H 0 0 N N N 99.981  22.021 -9.076  1.119  0.902  11.862  H2C1 TWT 26 
TWT H2C2 2H2C H 0 0 N N N 100.934 20.886 -8.209  1.139  -0.877 11.862  H2C2 TWT 27 
TWT H3C1 1H3C H 0 0 N N N 98.897  19.208 -9.200  -1.008 -0.901 10.623  H3C1 TWT 28 
TWT H3C2 2H3C H 0 0 N N N 98.048  20.696 -9.070  -1.028 0.878  10.623  H3C2 TWT 29 
TWT H4C1 1H4C H 0 0 N N N 97.697  20.279 -6.873  1.107  0.902  9.363   H4C1 TWT 30 
TWT H4C2 2H4C H 0 0 N N N 99.355  20.603 -6.563  1.126  -0.877 9.363   H4C2 TWT 31 
TWT H5C1 1H5C H 0 0 N N N 99.616  17.962 -7.327  -1.021 -0.901 8.125   H5C1 TWT 32 
TWT H5C2 2H5C H 0 0 N N N 97.964  17.913 -6.854  -1.040 0.878  8.125   H5C2 TWT 33 
TWT H6C1 1H6C H 0 0 N N N 98.487  18.628 -4.546  1.095  0.902  6.865   H6C1 TWT 34 
TWT H6C2 2H6C H 0 0 N N N 100.101 19.050 -4.959  1.114  -0.877 6.865   H6C2 TWT 35 
TWT H7C1 1H7C H 0 0 N N N 100.309 16.422 -5.654  -1.033 -0.901 5.626   H7C1 TWT 36 
TWT H7C2 2H7C H 0 0 N N N 98.904  16.239 -4.681  -1.052 0.878  5.626   H7C2 TWT 37 
TWT H8C1 1H8C H 0 0 N N N 101.369 15.952 -3.660  1.082  0.901  4.367   H8C1 TWT 38 
TWT H8C2 2H8C H 0 0 N N N 100.047 16.461 -2.690  1.102  -0.878 4.367   H8C2 TWT 39 
TWT H9C1 1H9C H 0 0 N N N 100.723 18.853 -2.836  -1.045 -0.901 3.128   H9C1 TWT 40 
TWT H9C2 2H9C H 0 0 N N N 101.889 18.522 -4.056  -1.065 0.878  3.128   H9C2 TWT 41 
TWT H101 1H10 H 0 0 N N N 103.447 18.456 -2.395  1.070  0.901  1.868   H101 TWT 42 
TWT H102 2H10 H 0 0 N N N 102.900 16.865 -2.055  1.089  -0.878 1.868   H102 TWT 43 
TWT H111 1H11 H 0 0 N N N 102.044 17.440 -0.011  -1.058 -0.901 0.629   H111 TWT 44 
TWT H112 2H11 H 0 0 N N N 101.115 18.739 -0.646  -1.077 0.878  0.629   H112 TWT 45 
TWT H121 1H12 H 0 0 N N N 102.811 20.376 -0.276  1.058  0.901  -0.629  H121 TWT 46 
TWT H122 2H12 H 0 0 N N N 104.104 19.251 -0.363  1.077  -0.878 -0.629  H122 TWT 47 
TWT H131 1H13 H 0 0 N N N 102.158 18.892 1.952   -1.070 -0.901 -1.868  H131 TWT 48 
TWT H132 2H13 H 0 0 N N N 103.108 20.321 1.972   -1.089 0.878  -1.868  H132 TWT 49 
TWT H141 1H14 H 0 0 N N N 105.245 18.936 1.827   1.045  0.901  -3.128  H141 TWT 50 
TWT H142 2H14 H 0 0 N N N 104.324 17.490 1.732   1.065  -0.878 -3.128  H142 TWT 51 
TWT H151 1H15 H 0 0 N N N 103.616 19.166 4.136   -1.082 -0.901 -4.367  H151 TWT 52 
TWT H152 2H15 H 0 0 N N N 105.284 18.750 4.084   -1.102 0.878  -4.367  H152 TWT 53 
TWT H161 1H16 H 0 0 N N N 103.782 16.305 3.508   1.033  0.901  -5.626  H161 TWT 54 
TWT H162 2H16 H 0 0 N N N 102.979 17.087 4.809   1.052  -0.878 -5.626  H162 TWT 55 
TWT H171 1H17 H 0 0 N N N 105.795 17.223 5.483   -1.095 -0.902 -6.865  H171 TWT 56 
TWT H172 2H17 H 0 0 N N N 105.583 15.668 4.785   -1.114 0.877  -6.865  H172 TWT 57 
TWT H181 1H18 H 0 0 N N N 103.440 15.539 6.484   1.021  0.901  -8.125  H181 TWT 58 
TWT H182 2H18 H 0 0 N N N 104.264 16.800 7.307   1.040  -0.878 -8.125  H182 TWT 59 
TWT H191 1H19 H 0 0 N N N 106.336 15.342 7.546   -1.107 -0.902 -9.363  H191 TWT 60 
TWT H192 2H19 H 0 0 N N N 105.587 14.087 6.641   -1.126 0.877  -9.363  H192 TWT 61 
TWT H201 1H20 H 0 0 N N N 103.671 14.482 8.675   1.008  0.901  -10.623 H201 TWT 62 
TWT H202 2H20 H 0 0 N N N 105.108 14.926 9.501   1.028  -0.878 -10.623 H202 TWT 63 
TWT H211 1H21 H 0 0 N N N 106.168 12.667 8.800   -1.119 -0.902 -11.862 H211 TWT 64 
TWT H212 2H21 H 0 0 N N N 104.684 12.228 8.055   -1.139 0.877  -11.862 H212 TWT 65 
TWT H221 1H22 H 0 0 N N N 104.802 11.186 10.413  -0.256 -0.002 -14.005 H221 TWT 66 
TWT H222 2H22 H 0 0 N N N 103.486 12.440 10.317  0.996  0.900  -13.122 H222 TWT 67 
TWT H223 3H22 H 0 0 N N N 104.970 12.879 11.062  1.015  -0.878 -13.122 H223 TWT 68 
# 
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 
TWT C1  C2   SING N N 1  
TWT C1  H1C1 SING N N 2  
TWT C1  H1C2 SING N N 3  
TWT C1  H1C3 SING N N 4  
TWT C2  C3   SING N N 5  
TWT C2  H2C1 SING N N 6  
TWT C2  H2C2 SING N N 7  
TWT C3  C4   SING N N 8  
TWT C3  H3C1 SING N N 9  
TWT C3  H3C2 SING N N 10 
TWT C4  C5   SING N N 11 
TWT C4  H4C1 SING N N 12 
TWT C4  H4C2 SING N N 13 
TWT C5  C6   SING N N 14 
TWT C5  H5C1 SING N N 15 
TWT C5  H5C2 SING N N 16 
TWT C6  C7   SING N N 17 
TWT C6  H6C1 SING N N 18 
TWT C6  H6C2 SING N N 19 
TWT C7  C8   SING N N 20 
TWT C7  H7C1 SING N N 21 
TWT C7  H7C2 SING N N 22 
TWT C8  C9   SING N N 23 
TWT C8  H8C1 SING N N 24 
TWT C8  H8C2 SING N N 25 
TWT C9  C10  SING N N 26 
TWT C9  H9C1 SING N N 27 
TWT C9  H9C2 SING N N 28 
TWT C10 C11  SING N N 29 
TWT C10 H101 SING N N 30 
TWT C10 H102 SING N N 31 
TWT C11 C12  SING N N 32 
TWT C11 H111 SING N N 33 
TWT C11 H112 SING N N 34 
TWT C12 C13  SING N N 35 
TWT C12 H121 SING N N 36 
TWT C12 H122 SING N N 37 
TWT C13 C14  SING N N 38 
TWT C13 H131 SING N N 39 
TWT C13 H132 SING N N 40 
TWT C14 C15  SING N N 41 
TWT C14 H141 SING N N 42 
TWT C14 H142 SING N N 43 
TWT C15 C16  SING N N 44 
TWT C15 H151 SING N N 45 
TWT C15 H152 SING N N 46 
TWT C16 C17  SING N N 47 
TWT C16 H161 SING N N 48 
TWT C16 H162 SING N N 49 
TWT C17 C18  SING N N 50 
TWT C17 H171 SING N N 51 
TWT C17 H172 SING N N 52 
TWT C18 C19  SING N N 53 
TWT C18 H181 SING N N 54 
TWT C18 H182 SING N N 55 
TWT C19 C20  SING N N 56 
TWT C19 H191 SING N N 57 
TWT C19 H192 SING N N 58 
TWT C20 C21  SING N N 59 
TWT C20 H201 SING N N 60 
TWT C20 H202 SING N N 61 
TWT C21 C22  SING N N 62 
TWT C21 H211 SING N N 63 
TWT C21 H212 SING N N 64 
TWT C22 H221 SING N N 65 
TWT C22 H222 SING N N 66 
TWT C22 H223 SING N N 67 
# 
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 
TWT SMILES           ACDLabs              10.04 C(CCCCCCCCCCCCCCCCCC)CCC                                                               
TWT InChI            InChI                1.02b InChI=1/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 
TWT InChIKey         InChI                1.02b HOWGUJZVBDQJKV-UHFFFAOYAZ                                                              
TWT SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCCCCCC                                                                 
TWT SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCCCCCC                                                                 
TWT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCCCCCC                                                                 
TWT SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCCCCCC                                                                 
# 
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 
TWT "SYSTEMATIC NAME" ACDLabs              10.04 docosane 
TWT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 docosane 
# 
