data_R16
# 
_chem_comp.id                                    R16 
_chem_comp.name                                  HEXADECANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H34" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-11 
_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                        226.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R16 
_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 
R16 C27  C27  C 0 1 N N N 36.009 40.999 18.620 9.373   -0.354 0.001  C27  R16 1  
R16 C28  C28  C 0 1 N N N 34.816 41.954 18.893 8.116   0.517  -0.002 C28  R16 2  
R16 C29  C29  C 0 1 N N N 34.986 43.379 18.288 6.875   -0.378 0.001  C29  R16 3  
R16 C30  C30  C 0 1 N N N 35.731 44.334 19.248 5.617   0.494  -0.002 C30  R16 4  
R16 C31  C31  C 0 1 N N N 34.790 45.063 20.251 4.376   -0.401 0.001  C31  R16 5  
R16 C32  C32  C 0 1 N N N 35.498 45.942 21.311 3.119   0.471  -0.002 C32  R16 6  
R16 C33  C33  C 0 1 N N N 35.719 45.258 22.693 1.878   -0.424 0.001  C33  R16 7  
R16 C34  C34  C 0 1 N N N 35.770 46.268 23.885 0.620   0.447  -0.001 C34  R16 8  
R16 C35  C35  C 0 1 N N N 37.153 46.375 24.568 -0.620  -0.447 0.001  C35  R16 9  
R16 C36  C36  C 0 1 N N N 37.527 45.171 25.458 -1.878  0.424  -0.001 C36  R16 10 
R16 C37  C37  C 0 1 N N N 39.044 45.106 25.710 -3.119  -0.471 0.002  C37  R16 11 
R16 C38  C38  C 0 1 N N N 39.547 43.702 26.111 -4.376  0.401  -0.001 C38  R16 12 
R16 C39  C39  C 0 1 N N N 40.392 43.040 24.998 -5.617  -0.494 0.002  C39  R16 13 
R16 C40  C40  C 0 1 N N N 39.969 41.570 24.755 -6.875  0.378  -0.001 C40  R16 14 
R16 C41  C41  C 0 1 N N N 39.201 41.390 23.433 -8.116  -0.517 0.002  C41  R16 15 
R16 C42  C42  C 0 1 N N N 38.843 39.929 23.222 -9.373  0.354  -0.001 C42  R16 16 
R16 H271 1H27 H 0 0 N N N 35.887 39.978 19.053 9.379   -0.981 0.893  H271 R16 17 
R16 H272 2H27 H 0 0 N N N 36.215 40.936 17.526 9.379   -0.986 -0.887 H272 R16 18 
R16 H273 3H27 H 0 0 N N N 36.963 41.458 18.967 10.257  0.283  -0.001 H273 R16 19 
R16 H281 1H28 H 0 0 N N N 33.861 41.494 18.545 8.110   1.150  0.886  H281 R16 20 
R16 H282 2H28 H 0 0 N N N 34.609 42.017 19.986 8.110   1.144  -0.894 H282 R16 21 
R16 H291 1H29 H 0 0 N N N 35.485 43.337 17.291 6.881   -1.010 -0.887 H291 R16 22 
R16 H292 2H29 H 0 0 N N N 34.003 43.805 17.976 6.881   -1.004 0.893  H292 R16 23 
R16 H301 1H30 H 0 0 N N N 36.543 43.795 19.789 5.611   1.126  0.886  H301 R16 24 
R16 H302 2H30 H 0 0 N N N 36.344 45.069 18.676 5.611   1.120  -0.894 H302 R16 25 
R16 H311 1H31 H 0 0 N N N 34.035 45.667 19.695 4.382   -1.033 -0.887 H311 R16 26 
R16 H312 2H31 H 0 0 N N N 34.121 44.324 20.752 4.382   -1.027 0.893  H312 R16 27 
R16 H321 1H32 H 0 0 N N N 36.466 46.322 20.910 3.113   1.103  0.886  H321 R16 28 
R16 H322 2H32 H 0 0 N N N 34.949 46.904 21.441 3.113   1.097  -0.894 H322 R16 29 
R16 H331 1H33 H 0 0 N N N 34.948 44.472 22.873 1.884   -1.056 -0.887 H331 R16 30 
R16 H332 2H33 H 0 0 N N N 36.633 44.619 22.676 1.884   -1.051 0.893  H332 R16 31 
R16 H341 1H34 H 0 0 N N N 35.417 47.274 23.558 0.615   1.080  0.886  H341 R16 32 
R16 H342 2H34 H 0 0 N N N 34.982 46.025 24.635 0.615   1.074  -0.893 H342 R16 33 
R16 H351 1H35 H 0 0 N N N 37.947 46.555 23.806 -0.615  -1.080 -0.886 H351 R16 34 
R16 H352 2H35 H 0 0 N N N 37.225 47.323 25.149 -0.615  -1.074 0.893  H352 R16 35 
R16 H361 1H36 H 0 0 N N N 36.954 45.177 26.414 -1.884  1.056  0.887  H361 R16 36 
R16 H362 2H36 H 0 0 N N N 37.142 44.214 25.033 -1.884  1.051  -0.893 H362 R16 37 
R16 H371 1H37 H 0 0 N N N 39.606 45.487 24.826 -3.113  -1.103 -0.886 H371 R16 38 
R16 H372 2H37 H 0 0 N N N 39.349 45.864 26.467 -3.113  -1.097 0.894  H372 R16 39 
R16 H381 1H38 H 0 0 N N N 40.106 43.735 27.074 -4.382  1.033  0.887  H381 R16 40 
R16 H382 2H38 H 0 0 N N N 38.700 43.044 26.418 -4.382  1.027  -0.893 H382 R16 41 
R16 H391 1H39 H 0 0 N N N 40.358 43.633 24.054 -5.611  -1.126 -0.886 H391 R16 42 
R16 H392 2H39 H 0 0 N N N 41.482 43.118 25.214 -5.611  -1.120 0.894  H392 R16 43 
R16 H401 1H40 H 0 0 N N N 40.847 40.885 24.805 -6.881  1.010  0.887  H401 R16 44 
R16 H402 2H40 H 0 0 N N N 39.383 41.172 25.616 -6.881  1.004  -0.893 H402 R16 45 
R16 H411 1H41 H 0 0 N N N 38.302 42.048 23.381 -8.110  -1.150 -0.886 H411 R16 46 
R16 H412 2H41 H 0 0 N N N 39.763 41.808 22.566 -8.110  -1.144 0.894  H412 R16 47 
R16 H421 1H42 H 0 0 N N N 38.286 39.798 22.264 -9.379  0.986  0.887  H421 R16 48 
R16 H422 2H42 H 0 0 N N N 39.741 39.270 23.273 -9.379  0.981  -0.893 H422 R16 49 
R16 H423 3H42 H 0 0 N N N 38.280 39.510 24.088 -10.257 -0.283 0.001  H423 R16 50 
# 
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 
R16 C27 C28  SING N N 1  
R16 C27 H271 SING N N 2  
R16 C27 H272 SING N N 3  
R16 C27 H273 SING N N 4  
R16 C28 C29  SING N N 5  
R16 C28 H281 SING N N 6  
R16 C28 H282 SING N N 7  
R16 C29 C30  SING N N 8  
R16 C29 H291 SING N N 9  
R16 C29 H292 SING N N 10 
R16 C30 C31  SING N N 11 
R16 C30 H301 SING N N 12 
R16 C30 H302 SING N N 13 
R16 C31 C32  SING N N 14 
R16 C31 H311 SING N N 15 
R16 C31 H312 SING N N 16 
R16 C32 C33  SING N N 17 
R16 C32 H321 SING N N 18 
R16 C32 H322 SING N N 19 
R16 C33 C34  SING N N 20 
R16 C33 H331 SING N N 21 
R16 C33 H332 SING N N 22 
R16 C34 C35  SING N N 23 
R16 C34 H341 SING N N 24 
R16 C34 H342 SING N N 25 
R16 C35 C36  SING N N 26 
R16 C35 H351 SING N N 27 
R16 C35 H352 SING N N 28 
R16 C36 C37  SING N N 29 
R16 C36 H361 SING N N 30 
R16 C36 H362 SING N N 31 
R16 C37 C38  SING N N 32 
R16 C37 H371 SING N N 33 
R16 C37 H372 SING N N 34 
R16 C38 C39  SING N N 35 
R16 C38 H381 SING N N 36 
R16 C38 H382 SING N N 37 
R16 C39 C40  SING N N 38 
R16 C39 H391 SING N N 39 
R16 C39 H392 SING N N 40 
R16 C40 C41  SING N N 41 
R16 C40 H401 SING N N 42 
R16 C40 H402 SING N N 43 
R16 C41 C42  SING N N 44 
R16 C41 H411 SING N N 45 
R16 C41 H412 SING N N 46 
R16 C42 H421 SING N N 47 
R16 C42 H422 SING N N 48 
R16 C42 H423 SING N N 49 
# 
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 
R16 SMILES           ACDLabs              10.04 CCCCCCCCCCCCCCCC                                                     
R16 InChI            InChI                1.02b InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 
R16 InChIKey         InChI                1.02b DCAYPVUWAIABOU-UHFFFAOYAR                                            
R16 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC                                                     
R16 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC                                                     
R16 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC                                                     
R16 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC                                                     
# 
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 
R16 "SYSTEMATIC NAME" ACDLabs              10.04 hexadecane 
R16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hexadecane 
# 
