data_PLY
# 
_chem_comp.id                                    PLY 
_chem_comp.name                                  PALMITOYL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H32 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      PLM 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        240.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PLY 
_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        1ACA 
_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 
PLY C1  C1  C 0 1 N N N 25.086 2.225  -3.478  -8.758 -0.303 -0.185 C1  PLY 1  
PLY O2  O2  O 0 1 N N N 24.884 2.569  -2.334  -9.607 -0.180 0.664  O2  PLY 2  
PLY C2  C2  C 0 1 N N N 24.085 1.337  -4.189  -7.517 0.551  -0.140 C2  PLY 3  
PLY C3  C3  C 0 1 N N N 22.719 1.282  -3.490  -6.279 -0.347 -0.152 C3  PLY 4  
PLY C4  C4  C 0 1 N N N 21.619 0.642  -4.465  -5.019 0.521  -0.106 C4  PLY 5  
PLY C5  C5  C 0 1 N N N 21.518 1.456  -5.798  -3.781 -0.378 -0.119 C5  PLY 6  
PLY C6  C6  C 0 1 N N N 20.199 1.274  -6.423  -2.521 0.490  -0.072 C6  PLY 7  
PLY C7  C7  C 0 1 N N N 20.071 -0.190 -6.857  -1.283 -0.409 -0.085 C7  PLY 8  
PLY C8  C8  C 0 1 N N N 19.326 -0.360 -8.133  -0.023 0.459  -0.039 C8  PLY 9  
PLY C9  C9  C 0 1 N N N 20.036 0.336  -9.243  1.215  -0.439 -0.052 C9  PLY 10 
PLY CA  CA  C 0 1 N N N 21.170 -0.530 -9.704  2.475  0.428  -0.005 CA  PLY 11 
PLY CB  CB  C 0 1 N N N 21.533 -0.117 -11.113 3.714  -0.470 -0.018 CB  PLY 12 
PLY CC  CC  C 0 1 N N N 21.847 -1.342 -12.030 4.973  0.397  0.028  CC  PLY 13 
PLY CD  CD  C 0 1 N N N 22.818 -2.235 -11.401 6.212  -0.501 0.015  CD  PLY 14 
PLY CE  CE  C 0 1 N N N 23.962 -1.435 -10.947 7.471  0.366  0.062  CE  PLY 15 
PLY CF  CF  C 0 1 N N N 25.286 -1.833 -11.613 8.710  -0.532 0.049  CF  PLY 16 
PLY CG  CG  C 0 1 N N N 25.579 -3.269 -11.566 9.969  0.335  0.096  CG  PLY 17 
PLY H11 1H1 H 0 1 N N N 26.041 2.657  -3.822  -8.887 -1.025 -0.978 H11 PLY 18 
PLY H21 1H2 H 0 1 N N N 23.974 1.663  -5.218  -7.522 1.151  0.771  H21 PLY 19 
PLY H22 2H2 H 0 1 N N N 24.539 0.368  -4.092  -7.497 1.210  -1.008 H22 PLY 20 
PLY H31 1H3 H 0 1 N N N 22.888 0.755  -2.550  -6.274 -0.946 -1.063 H31 PLY 21 
PLY H32 2H3 H 0 1 N N N 22.421 2.282  -3.229  -6.299 -1.006 0.716  H32 PLY 22 
PLY H41 1H4 H 0 1 N N N 20.629 0.669  -4.025  -5.024 1.120  0.805  H41 PLY 23 
PLY H42 2H4 H 0 1 N N N 21.832 -0.384 -4.713  -4.999 1.179  -0.974 H42 PLY 24 
PLY H51 1H5 H 0 1 N N N 21.568 2.505  -5.605  -3.776 -0.977 -1.029 H51 PLY 25 
PLY H52 2H5 H 0 1 N N N 22.200 1.157  -6.604  -3.800 -1.036 0.749  H52 PLY 26 
PLY H61 1H6 H 0 1 N N N 20.150 1.994  -7.221  -2.526 1.089  0.838  H61 PLY 27 
PLY H62 2H6 H 0 1 N N N 19.436 1.507  -5.694  -2.501 1.148  -0.941 H62 PLY 28 
PLY H71 1H7 H 0 1 N N N 19.426 -0.626 -6.117  -1.278 -1.008 -0.996 H71 PLY 29 
PLY H72 2H7 H 0 1 N N N 21.023 -0.709 -6.931  -1.302 -1.067 0.783  H72 PLY 30 
PLY H81 1H8 H 0 1 N N N 18.324 -0.001 -8.106  -0.028 1.058  0.872  H81 PLY 31 
PLY H82 2H8 H 0 1 N N N 19.285 -1.414 -8.340  -0.003 1.117  -0.907 H82 PLY 32 
PLY H91 1H9 H 0 1 N N N 20.461 1.268  -8.923  1.220  -1.039 -0.962 H91 PLY 33 
PLY H92 2H9 H 0 1 N N N 19.318 0.556  -10.003 1.196  -1.098 0.816  H92 PLY 34 
PLY HA1 1HA H 0 1 N N N 22.016 -0.325 -9.069  2.470  1.027  0.905  HA1 PLY 35 
PLY HA2 2HA H 0 1 N N N 20.924 -1.572 -9.650  2.495  1.087  -0.873 HA2 PLY 36 
PLY HB1 1HB H 0 1 N N N 22.335 0.588  -11.031 3.718  -1.069 -0.929 HB1 PLY 37 
PLY HB2 2HB H 0 1 N N N 20.736 0.419  -11.567 3.694  -1.129 0.850  HB2 PLY 38 
PLY HC1 1HC H 0 1 N N N 20.979 -1.942 -12.243 4.968  0.996  0.939  HC1 PLY 39 
PLY HC2 2HC H 0 1 N N N 22.278 -1.020 -12.958 4.993  1.056  -0.840 HC2 PLY 40 
PLY HD1 1HD H 0 1 N N N 22.344 -2.615 -10.517 6.216  -1.100 -0.895 HD1 PLY 41 
PLY HD2 2HD H 0 1 N N N 23.094 -3.022 -12.075 6.192  -1.160 0.884  HD2 PLY 42 
PLY HE1 1HE H 0 1 N N N 23.828 -1.489 -9.871  7.466  0.965  0.973  HE1 PLY 43 
PLY HE2 2HE H 0 1 N N N 23.802 -0.421 -11.250 7.491  1.025  -0.806 HE2 PLY 44 
PLY HF1 1HF H 0 1 N N N 26.101 -1.427 -11.046 8.714  -1.131 -0.862 HF1 PLY 45 
PLY HF2 2HF H 0 1 N N N 25.302 -1.502 -12.645 8.690  -1.191 0.917  HF2 PLY 46 
PLY HG1 1HG H 0 1 N N N 25.497 -3.499 -10.523 9.964  0.934  1.006  HG1 PLY 47 
PLY HG2 2HG H 0 1 N N N 24.899 -3.863 -12.129 10.852 -0.305 0.086  HG2 PLY 48 
PLY HG3 3HG H 0 1 N N N 26.584 -3.422 -11.939 9.989  0.994  -0.773 HG3 PLY 49 
# 
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 
PLY C1 O2  DOUB N N 1  
PLY C1 C2  SING N N 2  
PLY C1 H11 SING N N 3  
PLY C2 C3  SING N N 4  
PLY C2 H21 SING N N 5  
PLY C2 H22 SING N N 6  
PLY C3 C4  SING N N 7  
PLY C3 H31 SING N N 8  
PLY C3 H32 SING N N 9  
PLY C4 C5  SING N N 10 
PLY C4 H41 SING N N 11 
PLY C4 H42 SING N N 12 
PLY C5 C6  SING N N 13 
PLY C5 H51 SING N N 14 
PLY C5 H52 SING N N 15 
PLY C6 C7  SING N N 16 
PLY C6 H61 SING N N 17 
PLY C6 H62 SING N N 18 
PLY C7 C8  SING N N 19 
PLY C7 H71 SING N N 20 
PLY C7 H72 SING N N 21 
PLY C8 C9  SING N N 22 
PLY C8 H81 SING N N 23 
PLY C8 H82 SING N N 24 
PLY C9 CA  SING N N 25 
PLY C9 H91 SING N N 26 
PLY C9 H92 SING N N 27 
PLY CA CB  SING N N 28 
PLY CA HA1 SING N N 29 
PLY CA HA2 SING N N 30 
PLY CB CC  SING N N 31 
PLY CB HB1 SING N N 32 
PLY CB HB2 SING N N 33 
PLY CC CD  SING N N 34 
PLY CC HC1 SING N N 35 
PLY CC HC2 SING N N 36 
PLY CD CE  SING N N 37 
PLY CD HD1 SING N N 38 
PLY CD HD2 SING N N 39 
PLY CE CF  SING N N 40 
PLY CE HE1 SING N N 41 
PLY CE HE2 SING N N 42 
PLY CF CG  SING N N 43 
PLY CF HF1 SING N N 44 
PLY CF HF2 SING N N 45 
PLY CG HG1 SING N N 46 
PLY CG HG2 SING N N 47 
PLY CG HG3 SING N N 48 
# 
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 
PLY SMILES           ACDLabs              10.04 O=CCCCCCCCCCCCCCCC                                                         
PLY InChI            InChI                1.02b InChI=1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 
PLY InChIKey         InChI                1.02b NIOYUNMRJMEDGI-UHFFFAOYAM                                                  
PLY SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC=O                                                         
PLY SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC=O                                                         
PLY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC=O                                                         
PLY SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC=O                                                         
# 
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 
PLY "SYSTEMATIC NAME" ACDLabs              10.04 hexadecanal 
PLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hexadecanal 
# 
