data_LFA
# 
_chem_comp.id                                    LFA 
_chem_comp.name                                  EICOSANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H42" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "LIPID FRAGMENT" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-19 
_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                        282.547 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LFA 
_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        1Q90 
_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 
LFA C1   C1   C 0 1 N N N 69.353 147.710 122.870 -0.370 -0.004 11.870  C1   LFA 1  
LFA C2   C2   C 0 1 N N N 69.183 147.189 124.259 0.505  0.005  10.615  C2   LFA 2  
LFA C3   C3   C 0 1 N N N 67.961 147.789 124.887 -0.385 -0.004 9.371   C3   LFA 3  
LFA C4   C4   C 0 1 N N N 67.431 147.026 125.980 0.490  0.005  8.117   C4   LFA 4  
LFA C5   C5   C 0 1 N N N 66.017 147.344 126.377 -0.400 -0.004 6.873   C5   LFA 5  
LFA C6   C6   C 0 1 N N N 65.764 146.830 127.725 0.475  0.005  5.618   C6   LFA 6  
LFA C7   C7   C 0 1 N N N 64.886 147.556 128.712 -0.415 -0.004 4.374   C7   LFA 7  
LFA C8   C8   C 0 1 N N N 65.725 148.055 129.896 0.460  0.005  3.120   C8   LFA 8  
LFA C9   C9   C 0 1 N N N 64.974 148.337 131.183 -0.430 -0.004 1.876   C9   LFA 9  
LFA C10  C10  C 0 1 N N N 64.253 149.672 131.335 0.445  0.004  0.622   C10  LFA 10 
LFA C11  C11  C 0 1 N N N 65.104 150.949 131.298 -0.445 -0.004 -0.622  C11  LFA 11 
LFA C12  C12  C 0 1 N N N 64.855 151.880 130.102 0.430  0.004  -1.876  C12  LFA 12 
LFA C13  C13  C 0 1 N N N 64.529 153.339 130.404 -0.460 -0.005 -3.120  C13  LFA 13 
LFA C14  C14  C 0 1 N N N 63.069 153.658 130.653 0.415  0.004  -4.374  C14  LFA 14 
LFA C15  C15  C 0 1 N N N 62.726 154.176 132.037 -0.475 -0.005 -5.618  C15  LFA 15 
LFA C16  C16  C 0 1 N N N 61.582 155.176 132.100 0.400  0.004  -6.873  C16  LFA 16 
LFA C17  C17  C 0 1 N N N 61.031 155.501 133.485 -0.490 -0.005 -8.117  C17  LFA 17 
LFA C18  C18  C 0 1 N N N 59.680 154.886 133.822 0.385  0.004  -9.371  C18  LFA 18 
LFA C19  C19  C 0 1 N N N 59.654 153.948 135.027 -0.505 -0.005 -10.615 C19  LFA 19 
LFA C20  C20  C 0 1 N N N 58.907 152.675 134.860 0.370  0.004  -11.870 C20  LFA 20 
LFA H11  1H1  H 0 1 N N N 70.261 147.263 122.402 -0.990 -0.900 11.874  H11  LFA 21 
LFA H12  2H1  H 0 1 N N N 68.441 147.547 122.248 0.263  0.002  12.756  H12  LFA 22 
LFA H13  3H1  H 0 1 N N N 69.373 148.824 122.841 -1.009 0.879  11.874  H13  LFA 23 
LFA H21  1H2  H 0 1 N N N 69.162 146.074 124.287 1.144  -0.877 10.611  H21  LFA 24 
LFA H22  2H2  H 0 1 N N N 70.094 147.351 124.880 1.124  0.902  10.611  H22  LFA 25 
LFA H31  1H3  H 0 1 N N N 68.159 148.839 125.203 -1.024 0.878  9.375   H31  LFA 26 
LFA H32  2H3  H 0 1 N N N 67.174 147.969 124.117 -1.005 -0.901 9.375   H32  LFA 27 
LFA H41  1H4  H 0 1 N N N 67.528 145.936 125.764 1.129  -0.877 8.113   H41  LFA 28 
LFA H42  2H4  H 0 1 N N N 68.102 147.115 126.865 1.109  0.902  8.113   H42  LFA 29 
LFA H51  1H5  H 0 1 N N N 65.788 148.431 126.290 -1.039 0.878  6.877   H51  LFA 30 
LFA H52  2H5  H 0 1 N N N 65.275 146.966 125.635 -1.020 -0.901 6.877   H52  LFA 31 
LFA H61  1H6  H 0 1 N N N 65.370 145.791 127.622 1.114  -0.877 5.615   H61  LFA 32 
LFA H62  2H6  H 0 1 N N N 66.752 146.659 128.212 1.094  0.902  5.615   H62  LFA 33 
LFA H71  1H7  H 0 1 N N N 64.310 148.381 128.230 -1.054 0.878  4.378   H71  LFA 34 
LFA H72  2H7  H 0 1 N N N 64.025 146.929 129.044 -1.035 -0.901 4.378   H72  LFA 35 
LFA H81  1H8  H 0 1 N N N 66.556 147.339 130.095 1.099  -0.878 3.116   H81  LFA 36 
LFA H82  2H8  H 0 1 N N N 66.303 148.958 129.592 1.079  0.901  3.116   H82  LFA 37 
LFA H91  1H9  H 0 1 N N N 64.246 147.511 131.363 -1.069 0.878  1.880   H91  LFA 38 
LFA H92  2H9  H 0 1 N N N 65.670 148.203 132.043 -1.050 -0.901 1.880   H92  LFA 39 
LFA H101 1H10 H 0 0 N N N 63.447 149.744 130.567 1.084  -0.878 0.618   H101 LFA 40 
LFA H102 2H10 H 0 0 N N N 63.649 149.659 132.272 1.064  0.901  0.618   H102 LFA 41 
LFA H111 1H11 H 0 0 N N N 64.983 151.514 132.251 -1.084 0.878  -0.618  H111 LFA 42 
LFA H112 2H11 H 0 0 N N N 66.186 150.687 131.357 -1.064 -0.901 -0.618  H112 LFA 43 
LFA H121 1H12 H 0 0 N N N 65.727 151.832 129.409 1.069  -0.878 -1.880  H121 LFA 44 
LFA H122 2H12 H 0 0 N N N 64.053 151.448 129.458 1.050  0.901  -1.880  H122 LFA 45 
LFA H131 1H13 H 0 0 N N N 65.145 153.693 131.263 -1.099 0.878  -3.116  H131 LFA 46 
LFA H132 2H13 H 0 0 N N N 64.924 153.990 129.590 -1.079 -0.901 -3.116  H132 LFA 47 
LFA H141 1H14 H 0 0 N N N 62.701 154.372 129.880 1.054  -0.878 -4.378  H141 LFA 48 
LFA H142 2H14 H 0 0 N N N 62.441 152.766 130.417 1.035  0.901  -4.378  H142 LFA 49 
LFA H151 1H15 H 0 0 N N N 62.523 153.321 132.724 -1.114 0.877  -5.615  H151 LFA 50 
LFA H152 2H15 H 0 0 N N N 63.634 154.606 132.518 -1.094 -0.902 -5.615  H152 LFA 51 
LFA H161 1H16 H 0 0 N N N 61.881 156.119 131.586 1.039  -0.878 -6.877  H161 LFA 52 
LFA H162 2H16 H 0 0 N N N 60.751 154.836 131.437 1.020  0.901  -6.877  H162 LFA 53 
LFA H171 1H17 H 0 0 N N N 61.778 155.225 134.265 -1.129 0.877  -8.113  H171 LFA 54 
LFA H172 2H17 H 0 0 N N N 60.991 156.606 133.628 -1.109 -0.902 -8.113  H172 LFA 55 
LFA H181 1H18 H 0 0 N N N 58.919 155.691 133.952 1.024  -0.878 -9.375  H181 LFA 56 
LFA H182 2H18 H 0 0 N N N 59.267 154.364 132.927 1.005  0.901  -9.375  H182 LFA 57 
LFA H191 1H19 H 0 0 N N N 60.697 153.730 135.355 -1.144 0.877  -10.611 H191 LFA 58 
LFA H192 2H19 H 0 0 N N N 59.269 154.494 135.919 -1.124 -0.902 -10.611 H192 LFA 59 
LFA H201 1H20 H 0 0 N N N 58.888 151.990 135.739 -0.263 -0.002 -12.756 H201 LFA 60 
LFA H202 2H20 H 0 0 N N N 57.864 152.892 134.531 0.990  0.900  -11.874 H202 LFA 61 
LFA H203 3H20 H 0 0 N N N 59.291 152.128 133.967 1.009  -0.879 -11.874 H203 LFA 62 
# 
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 
LFA C1  C2   SING N N 1  
LFA C1  H11  SING N N 2  
LFA C1  H12  SING N N 3  
LFA C1  H13  SING N N 4  
LFA C2  C3   SING N N 5  
LFA C2  H21  SING N N 6  
LFA C2  H22  SING N N 7  
LFA C3  C4   SING N N 8  
LFA C3  H31  SING N N 9  
LFA C3  H32  SING N N 10 
LFA C4  C5   SING N N 11 
LFA C4  H41  SING N N 12 
LFA C4  H42  SING N N 13 
LFA C5  C6   SING N N 14 
LFA C5  H51  SING N N 15 
LFA C5  H52  SING N N 16 
LFA C6  C7   SING N N 17 
LFA C6  H61  SING N N 18 
LFA C6  H62  SING N N 19 
LFA C7  C8   SING N N 20 
LFA C7  H71  SING N N 21 
LFA C7  H72  SING N N 22 
LFA C8  C9   SING N N 23 
LFA C8  H81  SING N N 24 
LFA C8  H82  SING N N 25 
LFA C9  C10  SING N N 26 
LFA C9  H91  SING N N 27 
LFA C9  H92  SING N N 28 
LFA C10 C11  SING N N 29 
LFA C10 H101 SING N N 30 
LFA C10 H102 SING N N 31 
LFA C11 C12  SING N N 32 
LFA C11 H111 SING N N 33 
LFA C11 H112 SING N N 34 
LFA C12 C13  SING N N 35 
LFA C12 H121 SING N N 36 
LFA C12 H122 SING N N 37 
LFA C13 C14  SING N N 38 
LFA C13 H131 SING N N 39 
LFA C13 H132 SING N N 40 
LFA C14 C15  SING N N 41 
LFA C14 H141 SING N N 42 
LFA C14 H142 SING N N 43 
LFA C15 C16  SING N N 44 
LFA C15 H151 SING N N 45 
LFA C15 H152 SING N N 46 
LFA C16 C17  SING N N 47 
LFA C16 H161 SING N N 48 
LFA C16 H162 SING N N 49 
LFA C17 C18  SING N N 50 
LFA C17 H171 SING N N 51 
LFA C17 H172 SING N N 52 
LFA C18 C19  SING N N 53 
LFA C18 H181 SING N N 54 
LFA C18 H182 SING N N 55 
LFA C19 C20  SING N N 56 
LFA C19 H191 SING N N 57 
LFA C19 H192 SING N N 58 
LFA C20 H201 SING N N 59 
LFA C20 H202 SING N N 60 
LFA C20 H203 SING N N 61 
# 
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 
LFA SMILES           ACDLabs              10.04 C(CCCCCCCCCCCCCCCCC)CC                                                           
LFA InChI            InChI                1.02b InChI=1/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 
LFA InChIKey         InChI                1.02b CBFCDTFDPHXCNY-UHFFFAOYAJ                                                        
LFA SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCCCC                                                             
LFA SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCCCC                                                             
LFA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCCCC                                                             
LFA SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCCCC                                                             
# 
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 
LFA "SYSTEMATIC NAME" ACDLabs              10.04 icosane 
LFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 icosane 
# 
