data_P1L
# 
_chem_comp.id                                    P1L 
_chem_comp.name                                  S-PALMITOYL-L-CYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C19 H37 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "N-(PHOSPHONACETYL)-L-ASPARTIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-03 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        359.567 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     P1L 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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                  EBI 
# 
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 
P1L O    O     O 0 1 N N N 49.128 -8.313 22.727 13.007 -4.916 -4.330  O    P1L 1  
P1L N    N     N 0 1 N N N 48.883 -5.685 22.740 14.005 -2.966 -6.008  N    P1L 2  
P1L CA   CA    C 0 1 N N R 49.373 -6.290 23.970 12.619 -2.897 -5.616  CA   P1L 3  
P1L CB   CB    C 0 1 N N N 48.414 -5.939 25.113 11.683 -2.843 -6.826  CB   P1L 4  
P1L SG   SG    S 0 1 N N N 48.169 -4.151 25.405 11.666 -4.363 -7.801  SG   P1L 5  
P1L C7   C7    C 0 1 N N N 46.811 -3.771 24.237 10.472 -3.939 -9.032  C7   P1L 6  
P1L O7   O7    O 0 1 N N N 46.307 -4.819 23.455 9.930  -2.841 -9.076  O7   P1L 7  
P1L C8   C8    C 0 1 N N N 46.220 -2.373 24.083 10.213 -5.037 -10.044 C8   P1L 8  
P1L C9   C9    C 0 1 N N N 44.754 -2.330 24.493 8.797  -4.982 -10.623 C9   P1L 9  
P1L C10  C10   C 0 1 N N N 44.285 -0.917 24.790 7.667  -5.173 -9.603  C10  P1L 10 
P1L C11  C11   C 0 1 N N N 42.821 -0.886 25.198 6.266  -5.044 -10.204 C11  P1L 11 
P1L C12  C12   C 0 1 N N N 42.345 0.524  25.496 5.186  -5.226 -9.134  C12  P1L 12 
P1L C13  C13   C 0 1 N N N 40.880 0.540  25.900 3.761  -5.031 -9.662  C13  P1L 13 
P1L C14  C14   C 0 1 N N N 40.375 1.937  26.205 2.641  -5.146 -8.621  C14  P1L 14 
P1L C15  C15   C 0 1 N N N 39.828 2.053  27.630 1.241  -4.912 -9.195  C15  P1L 15 
P1L C16  C16   C 0 1 N N N 38.785 3.147  27.771 0.172  -5.001 -8.104  C16  P1L 16 
P1L C17  C17   C 0 1 N N N 38.973 3.957  29.045 -1.223 -4.730 -8.672  C17  P1L 17 
P1L C18  C18   C 0 1 N N N 38.655 5.419  28.829 -2.295 -4.845 -7.586  C18  P1L 18 
P1L C19  C19   C 0 1 N N N 37.491 5.885  29.682 -3.717 -4.613 -8.106  C19  P1L 19 
P1L C20  C20   C 0 1 N N N 36.363 6.462  28.837 -4.780 -4.652 -7.004  C20  P1L 20 
P1L C    C     C 0 1 N N N 49.481 -7.798 23.785 12.248 -4.008 -4.648  C    P1L 21 
P1L C21  C21   C 0 1 N N N 35.078 6.611  29.633 -6.201 -4.422 -7.526  C21  P1L 22 
P1L C22  C22   C 0 1 N N N 33.848 6.551  28.747 -7.259 -4.428 -6.434  C22  P1L 23 
P1L OXT  OXT   O 0 1 N Y N ?      ?      ?      10.982 -3.907 -4.177  OXT  P1L 24 
P1L H    1H3N  H 0 1 N N N 49.334 -4.804 22.599 14.253 -3.482 -6.835  H    P1L 25 
P1L H2   2H3N  H 0 1 N Y N 47.895 -5.546 22.807 14.712 -2.678 -5.353  H2   P1L 26 
P1L H4   H4    H 0 1 N N N 50.372 -5.903 24.217 12.525 -1.961 -5.054  H4   P1L 27 
P1L HB2  1H5C  H 0 1 N N N 48.868 -6.341 26.030 11.987 -2.030 -7.495  HB2  P1L 28 
P1L HB3  2H5C  H 0 1 N N N 47.433 -6.373 24.869 10.655 -2.642 -6.506  HB3  P1L 29 
P1L H8C1 1H8C  H 0 0 N N N 46.288 -2.087 23.023 10.941 -4.909 -10.854 H8C1 P1L 30 
P1L H8C2 2H8C  H 0 0 N N N 46.785 -1.679 24.722 10.397 -6.025 -9.611  H8C2 P1L 31 
P1L H9C1 1H9C  H 0 0 N N N 44.640 -2.926 25.410 8.647  -4.018 -11.123 H9C1 P1L 32 
P1L H9C2 2H9C  H 0 0 N N N 44.147 -2.735 23.670 8.710  -5.752 -11.400 H9C2 P1L 33 
P1L H101 1H10  H 0 0 N N N 44.401 -0.316 23.876 7.769  -6.153 -9.122  H101 P1L 34 
P1L H102 2H10  H 0 0 N N N 44.890 -0.509 25.613 7.790  -4.425 -8.810  H102 P1L 35 
P1L H111 1H11  H 0 0 N N N 42.709 -1.485 26.114 6.137  -5.801 -10.981 H111 P1L 36 
P1L H112 2H11  H 0 0 N N N 42.217 -1.294 24.374 6.153  -4.063 -10.680 H112 P1L 37 
P1L H121 1H12  H 0 0 N N N 42.461 1.130  24.585 5.277  -6.219 -8.678  H121 P1L 38 
P1L H122 2H12  H 0 0 N N N 42.946 0.935  26.321 5.357  -4.504 -8.326  H122 P1L 39 
P1L H131 1H13  H 0 0 N N N 40.778 -0.060 26.816 3.572  -5.765 -10.455 H131 P1L 40 
P1L H132 2H13  H 0 0 N N N 40.286 0.128  25.071 3.702  -4.043 -10.136 H132 P1L 41 
P1L H141 1H14  H 0 0 N N N 39.556 2.163  25.507 2.684  -6.151 -8.182  H141 P1L 42 
P1L H142 2H14  H 0 0 N N N 41.209 2.645  26.091 2.827  -4.448 -7.797  H142 P1L 43 
P1L H151 1H15  H 0 0 N N N 40.670 2.307  28.291 1.036  -5.652 -9.977  H151 P1L 44 
P1L H152 2H15  H 0 0 N N N 39.364 1.094  27.903 1.184  -3.922 -9.660  H152 P1L 45 
P1L H161 1H16  H 0 0 N N N 37.795 2.669  27.815 0.395  -4.272 -7.315  H161 P1L 46 
P1L H162 2H16  H 0 0 N N N 38.869 3.825  26.909 0.195  -5.996 -7.642  H162 P1L 47 
P1L H171 1H17  H 0 0 N N N 40.026 3.875  29.353 -1.252 -3.726 -9.110  H171 P1L 48 
P1L H172 2H17  H 0 0 N N N 38.300 3.560  29.819 -1.423 -5.443 -9.479  H172 P1L 49 
P1L H181 1H18  H 0 0 N N N 38.376 5.553  27.773 -2.233 -5.829 -7.106  H181 P1L 50 
P1L H182 2H18  H 0 0 N N N 39.542 6.013  29.093 -2.093 -4.100 -6.807  H182 P1L 51 
P1L H191 1H19  H 0 0 N N N 37.854 6.676  30.354 -3.734 -3.633 -8.597  H191 P1L 52 
P1L H192 2H19  H 0 0 N N N 37.103 5.025  30.248 -3.954 -5.358 -8.876  H192 P1L 53 
P1L H201 1H20  H 0 0 N N N 36.171 5.770  28.004 -4.762 -5.630 -6.512  H201 P1L 54 
P1L H202 2H20  H 0 0 N N N 36.668 7.454  28.472 -4.544 -3.905 -6.236  H202 P1L 55 
P1L H211 1H21  H 0 0 N N N 35.095 7.594  30.126 -6.439 -5.216 -8.243  H211 P1L 56 
P1L H212 2H21  H 0 0 N N N 35.023 5.793  30.366 -6.248 -3.475 -8.076  H212 P1L 57 
P1L H221 1H22  H 0 0 N N N 33.883 5.639  28.133 -7.209 -5.348 -5.842  H221 P1L 58 
P1L H222 2H22  H 0 0 N N N 33.825 7.434  28.091 -8.258 -4.367 -6.879  H222 P1L 59 
P1L H223 3H22  H 0 0 N N N 32.944 6.536  29.374 -7.147 -3.575 -5.759  H223 P1L 60 
P1L HXT  "HO'" H 0 1 N Y N 0.273  0.398  0.818  10.760 -4.640 -3.563  HXT  P1L 61 
# 
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 
P1L O   C    DOUB N N 1  
P1L N   CA   SING N N 2  
P1L N   H    SING N N 3  
P1L N   H2   SING N N 4  
P1L CA  CB   SING N N 5  
P1L CA  C    SING N N 6  
P1L CA  H4   SING N N 7  
P1L CB  SG   SING N N 8  
P1L CB  HB2  SING N N 9  
P1L CB  HB3  SING N N 10 
P1L SG  C7   SING N N 11 
P1L C7  O7   DOUB N N 12 
P1L C7  C8   SING N N 13 
P1L C8  C9   SING N N 14 
P1L C8  H8C1 SING N N 15 
P1L C8  H8C2 SING N N 16 
P1L C9  C10  SING N N 17 
P1L C9  H9C1 SING N N 18 
P1L C9  H9C2 SING N N 19 
P1L C10 C11  SING N N 20 
P1L C10 H101 SING N N 21 
P1L C10 H102 SING N N 22 
P1L C11 C12  SING N N 23 
P1L C11 H111 SING N N 24 
P1L C11 H112 SING N N 25 
P1L C12 C13  SING N N 26 
P1L C12 H121 SING N N 27 
P1L C12 H122 SING N N 28 
P1L C13 C14  SING N N 29 
P1L C13 H131 SING N N 30 
P1L C13 H132 SING N N 31 
P1L C14 C15  SING N N 32 
P1L C14 H141 SING N N 33 
P1L C14 H142 SING N N 34 
P1L C15 C16  SING N N 35 
P1L C15 H151 SING N N 36 
P1L C15 H152 SING N N 37 
P1L C16 C17  SING N N 38 
P1L C16 H161 SING N N 39 
P1L C16 H162 SING N N 40 
P1L C17 C18  SING N N 41 
P1L C17 H171 SING N N 42 
P1L C17 H172 SING N N 43 
P1L C18 C19  SING N N 44 
P1L C18 H181 SING N N 45 
P1L C18 H182 SING N N 46 
P1L C19 C20  SING N N 47 
P1L C19 H191 SING N N 48 
P1L C19 H192 SING N N 49 
P1L C20 C21  SING N N 50 
P1L C20 H201 SING N N 51 
P1L C20 H202 SING N N 52 
P1L C   OXT  SING N N 53 
P1L C21 C22  SING N N 54 
P1L C21 H211 SING N N 55 
P1L C21 H212 SING N N 56 
P1L C22 H221 SING N N 57 
P1L C22 H222 SING N N 58 
P1L C22 H223 SING N N 59 
P1L OXT HXT  SING N N 60 
# 
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 
P1L SMILES           ACDLabs              10.04 "O=C(O)C(N)CSC(=O)CCCCCCCCCCCCCCC"                                                                                                  
P1L InChI            InChI                1.02b "InChI=1/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1/f/h22H" 
P1L InChIKey         InChI                1.02b FRAMWPHPFIXRCP-IBCWCQIKDI                                                                                                           
P1L SMILES_CANONICAL CACTVS               3.341 "CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O"                                                                                              
P1L SMILES           CACTVS               3.341 "CCCCCCCCCCCCCCCC(=O)SC[CH](N)C(O)=O"                                                                                               
P1L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N"                                                                                             
P1L SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)SCC(C(=O)O)N"                                                                                                  
# 
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 
P1L "SYSTEMATIC NAME" ACDLabs              10.04 S-hexadecanoyl-L-cysteine                            
P1L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-hexadecanoylsulfanyl-propanoic acid" 
# 
