data_EPM
# 
_chem_comp.id                                    EPM 
_chem_comp.name                                  N-PALMITOYL-L-METHIONINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H41 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               MET 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-23 
_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                        387.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EPM 
_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        1ZO9 
_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 
EPM C1   C1   C 0 1 N N N 19.865 8.426  26.811 -6.875 -2.298 -0.056 C1   EPM 1  
EPM O1   O1   O 0 1 N N N 19.999 7.223  26.552 -6.143 -2.890 -0.813 O1   EPM 2  
EPM O2   O2   O 0 1 N N N 20.833 9.167  26.990 -7.929 -2.927 0.489  O2   EPM 3  
EPM C2   C2   C 0 1 N N S 18.378 9.011  26.899 -6.606 -0.853 0.278  C2   EPM 4  
EPM C3   C3   C 0 1 N N N 18.084 9.397  28.349 -7.805 -0.001 -0.144 C3   EPM 5  
EPM C4   C4   C 0 1 N N N 18.946 10.536 28.858 -7.586 1.445  0.306  C4   EPM 6  
EPM S1   S1   S 0 1 N N N 18.587 10.956 30.579 -9.007 2.456  -0.194 S1   EPM 7  
EPM C5   C5   C 0 1 N N N 19.623 9.754  31.426 -8.488 4.070  0.450  C5   EPM 8  
EPM N    N    N 0 1 N N N 17.431 7.941  26.594 -5.410 -0.402 -0.438 N    EPM 9  
EPM C6   C6   C 0 1 N N N 16.315 8.174  25.942 -4.189 -0.616 0.090  C6   EPM 10 
EPM O3   O3   O 0 1 N N N 15.975 9.311  25.573 -4.080 -1.184 1.156  O3   EPM 11 
EPM C7   C7   C 0 1 N N N 15.429 6.959  25.584 -2.958 -0.152 -0.646 C7   EPM 12 
EPM C8   C8   C 0 1 N N N 16.211 5.870  24.794 -1.712 -0.517 0.163  C8   EPM 13 
EPM C9   C9   C 0 1 N N N 16.169 6.031  23.280 -0.463 -0.045 -0.584 C9   EPM 14 
EPM C10  C10  C 0 1 N N N 16.962 4.925  22.618 0.784  -0.411 0.225  C10  EPM 15 
EPM C11  C11  C 0 1 N N N 16.891 5.099  21.155 2.033  0.061  -0.522 C11  EPM 16 
EPM C12  C12  C 0 1 N N N 16.842 3.814  20.425 3.279  -0.304 0.288  C12  EPM 17 
EPM C13  C13  C 0 1 N N N 18.143 3.650  19.763 4.528  0.168  -0.459 C13  EPM 18 
EPM C14  C14  C 0 1 N N N 18.321 2.396  18.939 5.774  -0.198 0.350  C14  EPM 19 
EPM C15  C15  C 0 1 N N N 19.402 1.476  19.392 7.024  0.274  -0.397 C15  EPM 20 
EPM C16  C16  C 0 1 N N N 19.767 0.195  18.691 8.270  -0.091 0.412  C16  EPM 21 
EPM C17  C17  C 0 1 N N N 20.881 -0.482 19.403 9.519  0.381  -0.335 C17  EPM 22 
EPM C18  C18  C 0 1 N N N 21.465 -1.614 18.575 10.765 0.015  0.474  C18  EPM 23 
EPM C19  C19  C 0 1 N N N 22.940 -1.502 18.582 12.015 0.487  -0.273 C19  EPM 24 
EPM C20  C20  C 0 1 N N N 23.575 -2.598 17.804 13.261 0.122  0.536  C20  EPM 25 
EPM C21  C21  C 0 1 N N N 25.034 -2.507 17.838 14.510 0.593  -0.211 C21  EPM 26 
EPM HO2  HO2  H 0 1 N N N 21.636 8.668  26.896 -8.101 -3.854 0.275  HO2  EPM 27 
EPM H2   H2   H 0 1 N N N 18.289 9.863  26.209 -6.448 -0.751 1.351  H2   EPM 28 
EPM H31  1H3  H 0 1 N N N 18.305 8.518  28.972 -7.909 -0.032 -1.229 H31  EPM 29 
EPM H32  2H3  H 0 1 N N N 17.031 9.709  28.414 -8.710 -0.392 0.319  H32  EPM 30 
EPM H41  1H4  H 0 1 N N N 18.731 11.422 28.243 -7.482 1.476  1.390  H41  EPM 31 
EPM H42  2H4  H 0 1 N N N 20.001 10.235 28.785 -6.680 1.837  -0.158 H42  EPM 32 
EPM H51  1H5  H 0 1 N N N 19.100 9.385  32.320 -9.253 4.814  0.227  H51  EPM 33 
EPM H52  2H5  H 0 1 N N N 20.568 10.231 31.724 -8.350 4.003  1.529  H52  EPM 34 
EPM H53  3H5  H 0 1 N N N 19.834 8.911  30.751 -7.549 4.364  -0.019 H53  EPM 35 
EPM HN   HN   H 0 1 N N N 17.638 7.008  26.889 -5.497 0.052  -1.291 HN   EPM 36 
EPM H71  1H7  H 0 1 N N N 14.608 7.316  24.945 -3.001 0.929  -0.779 H71  EPM 37 
EPM H72  2H7  H 0 1 N N N 15.054 6.513  26.517 -2.913 -0.637 -1.621 H72  EPM 38 
EPM H81  1H8  H 0 1 N N N 15.727 4.909  25.021 -1.669 -1.598 0.297  H81  EPM 39 
EPM H82  2H8  H 0 1 N N N 17.264 5.918  25.108 -1.757 -0.032 1.138  H82  EPM 40 
EPM H91  1H9  H 0 1 N N N 16.608 7.002  23.008 -0.505 1.035  -0.717 H91  EPM 41 
EPM H92  2H9  H 0 1 N N N 15.124 5.983  22.939 -0.418 -0.530 -1.559 H92  EPM 42 
EPM H101 1H10 H 0 0 N N N 16.544 3.947  22.898 0.826  -1.491 0.359  H101 EPM 43 
EPM H102 2H10 H 0 0 N N N 18.011 4.973  22.947 0.739  0.074  1.200  H102 EPM 44 
EPM H111 1H11 H 0 0 N N N 17.803 5.626  20.838 1.990  1.142  -0.655 H111 EPM 45 
EPM H112 2H11 H 0 0 N N N 15.979 5.667  20.918 2.078  -0.424 -1.497 H112 EPM 46 
EPM H121 1H12 H 0 0 N N N 16.024 3.811  19.690 3.322  -1.385 0.421  H121 EPM 47 
EPM H122 2H12 H 0 0 N N N 16.661 2.984  21.124 3.234  0.181  1.263  H122 EPM 48 
EPM H131 1H13 H 0 0 N N N 18.883 3.581  20.574 4.485  1.248  -0.593 H131 EPM 49 
EPM H132 2H13 H 0 0 N N N 18.275 4.507  19.086 4.573  -0.317 -1.435 H132 EPM 50 
EPM H141 1H14 H 0 0 N N N 18.609 2.732  17.932 5.817  -1.278 0.483  H141 EPM 51 
EPM H142 2H14 H 0 0 N N N 17.374 1.838  18.978 5.729  0.287  1.325  H142 EPM 52 
EPM H151 1H15 H 0 0 N N N 18.985 1.097  20.337 6.981  1.355  -0.531 H151 EPM 53 
EPM H152 2H15 H 0 0 N N N 20.319 2.083  19.366 7.069  -0.211 -1.372 H152 EPM 54 
EPM H161 1H16 H 0 0 N N N 20.086 0.427  17.664 8.313  -1.172 0.545  H161 EPM 55 
EPM H162 2H16 H 0 0 N N N 18.891 -0.470 18.674 8.225  0.394  1.387  H162 EPM 56 
EPM H171 1H17 H 0 0 N N N 20.487 -0.905 20.339 9.476  1.461  -0.468 H171 EPM 57 
EPM H172 2H17 H 0 0 N N N 21.673 0.255  19.604 9.564  -0.104 -1.310 H172 EPM 58 
EPM H181 1H18 H 0 0 N N N 21.092 -1.551 17.542 10.808 -1.066 0.608  H181 EPM 59 
EPM H182 2H18 H 0 0 N N N 21.165 -2.581 19.006 10.720 0.500  1.449  H182 EPM 60 
EPM H191 1H19 H 0 0 N N N 23.287 -1.572 19.624 11.972 1.568  -0.406 H191 EPM 61 
EPM H192 2H19 H 0 0 N N N 23.224 -0.539 18.133 12.060 0.002  -1.248 H192 EPM 62 
EPM H201 1H20 H 0 0 N N N 23.248 -2.512 16.757 13.303 -0.959 0.670  H201 EPM 63 
EPM H202 2H20 H 0 0 N N N 23.270 -3.562 18.237 13.216 0.607  1.511  H202 EPM 64 
EPM H211 1H21 H 0 0 N N N 25.443 -3.381 18.366 15.398 0.333  0.366  H211 EPM 65 
EPM H212 2H21 H 0 0 N N N 25.332 -1.588 18.364 14.555 0.109  -1.186 H212 EPM 66 
EPM H213 3H21 H 0 0 N N N 25.425 -2.484 16.810 14.467 1.674  -0.344 H213 EPM 67 
# 
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 
EPM C1  O1   DOUB N N 1  
EPM C1  O2   SING N N 2  
EPM C1  C2   SING N N 3  
EPM O2  HO2  SING N N 4  
EPM C2  C3   SING N N 5  
EPM C2  N    SING N N 6  
EPM C2  H2   SING N N 7  
EPM C3  C4   SING N N 8  
EPM C3  H31  SING N N 9  
EPM C3  H32  SING N N 10 
EPM C4  S1   SING N N 11 
EPM C4  H41  SING N N 12 
EPM C4  H42  SING N N 13 
EPM S1  C5   SING N N 14 
EPM C5  H51  SING N N 15 
EPM C5  H52  SING N N 16 
EPM C5  H53  SING N N 17 
EPM N   C6   SING N N 18 
EPM N   HN   SING N N 19 
EPM C6  O3   DOUB N N 20 
EPM C6  C7   SING N N 21 
EPM C7  C8   SING N N 22 
EPM C7  H71  SING N N 23 
EPM C7  H72  SING N N 24 
EPM C8  C9   SING N N 25 
EPM C8  H81  SING N N 26 
EPM C8  H82  SING N N 27 
EPM C9  C10  SING N N 28 
EPM C9  H91  SING N N 29 
EPM C9  H92  SING N N 30 
EPM C10 C11  SING N N 31 
EPM C10 H101 SING N N 32 
EPM C10 H102 SING N N 33 
EPM C11 C12  SING N N 34 
EPM C11 H111 SING N N 35 
EPM C11 H112 SING N N 36 
EPM C12 C13  SING N N 37 
EPM C12 H121 SING N N 38 
EPM C12 H122 SING N N 39 
EPM C13 C14  SING N N 40 
EPM C13 H131 SING N N 41 
EPM C13 H132 SING N N 42 
EPM C14 C15  SING N N 43 
EPM C14 H141 SING N N 44 
EPM C14 H142 SING N N 45 
EPM C15 C16  SING N N 46 
EPM C15 H151 SING N N 47 
EPM C15 H152 SING N N 48 
EPM C16 C17  SING N N 49 
EPM C16 H161 SING N N 50 
EPM C16 H162 SING N N 51 
EPM C17 C18  SING N N 52 
EPM C17 H171 SING N N 53 
EPM C17 H172 SING N N 54 
EPM C18 C19  SING N N 55 
EPM C18 H181 SING N N 56 
EPM C18 H182 SING N N 57 
EPM C19 C20  SING N N 58 
EPM C19 H191 SING N N 59 
EPM C19 H192 SING N N 60 
EPM C20 C21  SING N N 61 
EPM C20 H201 SING N N 62 
EPM C20 H202 SING N N 63 
EPM C21 H211 SING N N 64 
EPM C21 H212 SING N N 65 
EPM C21 H213 SING N N 66 
# 
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 
EPM SMILES           ACDLabs              10.04 O=C(NC(C(=O)O)CCSC)CCCCCCCCCCCCCCC                                                                                                                 
EPM InChI            InChI                1.02b InChI=1/C21H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1/f/h22,24H 
EPM InChIKey         InChI                1.02b FCVASHHBGGKTGT-STYAVDIEDI                                                                                                                          
EPM SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(O)=O                                                                                                            
EPM SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)N[CH](CCSC)C(O)=O                                                                                                              
EPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O                                                                                                            
EPM SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)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 
EPM "SYSTEMATIC NAME" ACDLabs              10.04 N-hexadecanoyl-L-methionine                                 
EPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(hexadecanoylamino)-4-methylsulfanyl-butanoic acid" 
# 
