data_CNS
# 
_chem_comp.id                                    CNS 
_chem_comp.name                                  "HEXADECYL OCTANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H48 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-11 
_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                        368.637 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CNS 
_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        1U9N 
_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 
CNS C24  C24  C 0 1 N N N 34.080 66.905 12.475 -0.492 -0.005 15.216  C24  CNS 1  
CNS C23  C23  C 0 1 N N N 34.115 68.186 11.624 0.398  0.004  13.972  C23  CNS 2  
CNS C22  C22  C 0 1 N N N 33.621 69.435 12.375 -0.477 -0.005 12.718  C22  CNS 3  
CNS C21  C21  C 0 1 N N N 33.411 70.609 11.408 0.413  0.004  11.474  C21  CNS 4  
CNS C20  C20  C 0 1 N N N 32.920 71.897 12.089 -0.461 -0.005 10.219  C20  CNS 5  
CNS C19  C19  C 0 1 N N N 32.729 73.042 11.090 0.429  0.004  8.975   C19  CNS 6  
CNS C18  C18  C 0 1 N N N 32.244 74.309 11.791 -0.446 -0.004 7.721   C18  CNS 7  
CNS C17  C17  C 0 1 N N N 32.328 75.624 10.983 0.444  0.004  6.477   C17  CNS 8  
CNS C16  C16  C 0 1 N N N 31.202 76.588 11.335 -0.431 -0.004 5.222   C16  CNS 9  
CNS C15  C15  C 0 1 N N N 31.424 78.035 10.865 0.459  0.005  3.979   C15  CNS 10 
CNS C14  C14  C 0 1 N N N 30.963 78.283 9.417  -0.415 -0.004 2.724   C14  CNS 11 
CNS C13  C13  C 0 1 N N N 29.513 78.724 9.303  0.475  0.005  1.480   C13  CNS 12 
CNS C12  C12  C 0 1 N N N 29.092 78.974 7.829  -0.400 -0.004 0.225   C12  CNS 13 
CNS C11  C11  C 0 1 N N N 28.762 80.421 7.549  0.490  0.005  -1.017  C11  CNS 14 
CNS C10  C10  C 0 1 N N N 28.420 80.825 6.103  -0.385 -0.004 -2.272  C10  CNS 15 
CNS C9   C9   C 0 1 N N N 28.095 82.340 5.953  0.505  0.005  -3.516  C9   CNS 16 
CNS O2   O2   O 0 1 N N N 27.701 82.906 7.253  -0.325 -0.003 -4.707  O2   CNS 17 
CNS C8   C8   C 0 1 N N N 26.875 84.084 7.336  0.243  0.002  -5.922  C8   CNS 18 
CNS C7   C7   C 0 1 N N N 25.474 83.752 7.964  -0.618 -0.006 -7.158  C7   CNS 19 
CNS C6   C6   C 0 1 N N N 24.694 85.006 8.419  0.272  0.003  -8.402  C6   CNS 20 
CNS O1   O1   O 0 1 N N N 27.691 84.976 8.112  1.447  0.015  -6.026  O1   CNS 21 
CNS C3   C3   C 0 1 N N N 26.412 86.760 11.152 -0.587 -0.006 -12.155 C3   CNS 22 
CNS C4   C4   C 0 1 N N N 25.054 86.594 10.418 0.287  0.003  -10.900 C4   CNS 23 
CNS C5   C5   C 0 1 N N N 24.615 85.187 9.945  -0.603 -0.006 -9.656  C5   CNS 24 
CNS C2   C2   C 0 1 N N N 27.560 87.540 10.438 0.303  0.003  -13.399 C2   CNS 25 
CNS C1   C1   C 0 1 N N N 28.880 87.673 11.218 -0.572 -0.006 -14.653 C1   CNS 26 
CNS H241 1H24 H 0 0 N N N 33.060 66.737 12.893 0.131  0.001  16.110  H241 CNS 27 
CNS H242 2H24 H 0 0 N N N 34.438 66.000 11.931 -1.131 0.877  15.212  H242 CNS 28 
CNS H243 3H24 H 0 0 N N N 34.649 67.046 13.424 -1.112 -0.902 15.212  H243 CNS 29 
CNS H231 1H23 H 0 0 N N N 33.547 68.045 10.675 1.017  0.901  13.976  H231 CNS 30 
CNS H232 2H23 H 0 0 N N N 35.135 68.354 11.206 1.037  -0.878 13.976  H232 CNS 31 
CNS H221 1H22 H 0 0 N N N 34.304 69.709 13.213 -1.096 -0.902 12.714  H221 CNS 32 
CNS H222 2H22 H 0 0 N N N 32.702 69.222 12.969 -1.116 0.877  12.714  H222 CNS 33 
CNS H211 1H21 H 0 0 N N N 32.724 70.317 10.580 1.033  0.901  11.478  H211 CNS 34 
CNS H212 2H21 H 0 0 N N N 34.339 70.805 10.822 1.052  -0.878 11.478  H212 CNS 35 
CNS H201 1H20 H 0 0 N N N 33.598 72.197 12.922 -1.081 -0.901 10.215  H201 CNS 36 
CNS H202 2H20 H 0 0 N N N 31.990 71.714 12.676 -1.100 0.878  10.215  H202 CNS 37 
CNS H191 1H19 H 0 0 N N N 32.050 72.749 10.255 1.048  0.901  8.979   H191 CNS 38 
CNS H192 2H19 H 0 0 N N N 33.655 73.229 10.498 1.068  -0.878 8.979   H192 CNS 39 
CNS H181 1H18 H 0 0 N N N 32.783 74.430 12.760 -1.066 -0.901 7.717   H181 CNS 40 
CNS H182 2H18 H 0 0 N N N 31.201 74.159 12.155 -1.085 0.878  7.717   H182 CNS 41 
CNS H171 1H17 H 0 0 N N N 32.359 75.423 9.887  1.064  0.901  6.481   H171 CNS 42 
CNS H172 2H17 H 0 0 N N N 33.325 76.108 11.102 1.083  -0.878 6.481   H172 CNS 43 
CNS H161 1H16 H 0 0 N N N 31.001 76.564 12.432 -1.050 -0.901 5.218   H161 CNS 44 
CNS H162 2H16 H 0 0 N N N 30.229 76.202 10.952 -1.070 0.878  5.218   H162 CNS 45 
CNS H151 1H15 H 0 0 N N N 32.489 78.336 10.998 1.079  0.901  3.982   H151 CNS 46 
CNS H152 2H15 H 0 0 N N N 30.940 78.757 11.564 1.098  -0.878 3.982   H152 CNS 47 
CNS H141 1H14 H 0 0 N N N 31.151 77.384 8.785  -1.054 0.878  2.720   H141 CNS 48 
CNS H142 2H14 H 0 0 N N N 31.637 79.012 8.910  -1.035 -0.901 2.720   H142 CNS 49 
CNS H131 1H13 H 0 0 N N N 29.312 79.618 9.938  1.094  0.902  1.484   H131 CNS 50 
CNS H132 2H13 H 0 0 N N N 28.830 77.997 9.801  1.114  -0.877 1.484   H132 CNS 51 
CNS H121 1H12 H 0 0 N N N 28.246 78.309 7.538  -1.020 -0.901 0.222   H121 CNS 52 
CNS H122 2H12 H 0 0 N N N 29.869 78.599 7.123  -1.039 0.878  0.222   H122 CNS 53 
CNS H111 1H11 H 0 0 N N N 29.596 81.062 7.918  1.110  0.902  -1.014  H111 CNS 54 
CNS H112 2H11 H 0 0 N N N 27.933 80.742 8.222  1.129  -0.877 -1.014  H112 CNS 55 
CNS H101 1H10 H 0 0 N N N 27.590 80.199 5.701  -1.004 -0.901 -2.276  H101 CNS 56 
CNS H102 2H10 H 0 0 N N N 29.233 80.522 5.403  -1.024 0.878  -2.276  H102 CNS 57 
CNS H91  1H9  H 0 1 N N N 27.326 82.525 5.168  1.125  0.902  -3.512  H91  CNS 58 
CNS H92  2H9  H 0 1 N N N 28.939 82.904 5.492  1.144  -0.877 -3.512  H92  CNS 59 
CNS H71  1H7  H 0 1 N N N 25.579 83.025 8.803  -1.238 -0.903 -7.162  H71  CNS 60 
CNS H72  2H7  H 0 1 N N N 24.862 83.138 7.263  -1.257 0.876  -7.162  H72  CNS 61 
CNS H61  1H6  H 0 1 N N N 23.672 85.011 7.974  0.892  0.899  -8.398  H61  CNS 62 
CNS H62  2H6  H 0 1 N N N 25.115 85.921 7.940  0.911  -0.880 -8.398  H62  CNS 63 
CNS H31  1H3  H 0 1 N N N 26.789 85.753 11.446 -1.207 -0.903 -12.159 H31  CNS 64 
CNS H32  2H3  H 0 1 N N N 26.229 87.222 12.150 -1.226 0.876  -12.159 H32  CNS 65 
CNS H41  1H4  H 0 1 N N N 25.033 87.287 9.545  0.907  0.899  -10.896 H41  CNS 66 
CNS H42  2H4  H 0 1 N N N 24.248 87.023 11.058 0.926  -0.879 -10.896 H42  CNS 67 
CNS H51  1H5  H 0 1 N N N 25.198 84.393 10.469 -1.222 -0.903 -9.660  H51  CNS 68 
CNS H52  2H5  H 0 1 N N N 23.594 84.944 10.320 -1.242 0.876  -9.660  H52  CNS 69 
CNS H21  1H2  H 0 1 N N N 27.198 88.550 10.135 0.922  0.900  -13.395 H21  CNS 70 
CNS H22  2H2  H 0 1 N N N 27.757 87.088 9.438  0.942  -0.879 -13.395 H22  CNS 71 
CNS H11  1H1  H 0 1 N N N 29.242 86.663 11.521 0.062  0.000  -15.539 H11  CNS 72 
CNS H12  2H1  H 0 1 N N N 29.700 88.230 10.708 -1.192 -0.903 -14.657 H12  CNS 73 
CNS H13  3H1  H 0 1 N N N 28.683 88.125 12.218 -1.211 0.876  -14.657 H13  CNS 74 
# 
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 
CNS C24 C23  SING N N 1  
CNS C24 H241 SING N N 2  
CNS C24 H242 SING N N 3  
CNS C24 H243 SING N N 4  
CNS C23 C22  SING N N 5  
CNS C23 H231 SING N N 6  
CNS C23 H232 SING N N 7  
CNS C22 C21  SING N N 8  
CNS C22 H221 SING N N 9  
CNS C22 H222 SING N N 10 
CNS C21 C20  SING N N 11 
CNS C21 H211 SING N N 12 
CNS C21 H212 SING N N 13 
CNS C20 C19  SING N N 14 
CNS C20 H201 SING N N 15 
CNS C20 H202 SING N N 16 
CNS C19 C18  SING N N 17 
CNS C19 H191 SING N N 18 
CNS C19 H192 SING N N 19 
CNS C18 C17  SING N N 20 
CNS C18 H181 SING N N 21 
CNS C18 H182 SING N N 22 
CNS C17 C16  SING N N 23 
CNS C17 H171 SING N N 24 
CNS C17 H172 SING N N 25 
CNS C16 C15  SING N N 26 
CNS C16 H161 SING N N 27 
CNS C16 H162 SING N N 28 
CNS C15 C14  SING N N 29 
CNS C15 H151 SING N N 30 
CNS C15 H152 SING N N 31 
CNS C14 C13  SING N N 32 
CNS C14 H141 SING N N 33 
CNS C14 H142 SING N N 34 
CNS C13 C12  SING N N 35 
CNS C13 H131 SING N N 36 
CNS C13 H132 SING N N 37 
CNS C12 C11  SING N N 38 
CNS C12 H121 SING N N 39 
CNS C12 H122 SING N N 40 
CNS C11 C10  SING N N 41 
CNS C11 H111 SING N N 42 
CNS C11 H112 SING N N 43 
CNS C10 C9   SING N N 44 
CNS C10 H101 SING N N 45 
CNS C10 H102 SING N N 46 
CNS C9  O2   SING N N 47 
CNS C9  H91  SING N N 48 
CNS C9  H92  SING N N 49 
CNS O2  C8   SING N N 50 
CNS C8  C7   SING N N 51 
CNS C8  O1   DOUB N N 52 
CNS C7  C6   SING N N 53 
CNS C7  H71  SING N N 54 
CNS C7  H72  SING N N 55 
CNS C6  C5   SING N N 56 
CNS C6  H61  SING N N 57 
CNS C6  H62  SING N N 58 
CNS C3  C4   SING N N 59 
CNS C3  C2   SING N N 60 
CNS C3  H31  SING N N 61 
CNS C3  H32  SING N N 62 
CNS C4  C5   SING N N 63 
CNS C4  H41  SING N N 64 
CNS C4  H42  SING N N 65 
CNS C5  H51  SING N N 66 
CNS C5  H52  SING N N 67 
CNS C2  C1   SING N N 68 
CNS C2  H21  SING N N 69 
CNS C2  H22  SING N N 70 
CNS C1  H11  SING N N 71 
CNS C1  H12  SING N N 72 
CNS C1  H13  SING N N 73 
# 
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 
CNS SMILES           ACDLabs              10.04 O=C(OCCCCCCCCCCCCCCCC)CCCCCCC                                                                        
CNS InChI            InChI                1.02b InChI=1/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h3-23H2,1-2H3 
CNS InChIKey         InChI                1.02b DWMMZQMXUWUJME-UHFFFAOYAV                                                                            
CNS SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC                                                                        
CNS SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC                                                                        
CNS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC                                                                        
CNS SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC                                                                        
# 
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 
CNS "SYSTEMATIC NAME" ACDLabs              10.04 "hexadecyl octanoate" 
CNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hexadecyl octanoate" 
# 
