data_140
# 
_chem_comp.id                                    140 
_chem_comp.name                                  N-PALMITOYLGLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H35 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-HEXADECANOYLGLYCINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-09 
_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                        313.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     140 
_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        1JPZ 
_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 
140 C1   C1   C 0 1 N N N -0.358 16.699 -29.131 -0.279 -0.003 -9.658  C1   140 1  
140 O1   O1   O 0 1 N N N -0.210 17.888 -28.789 -1.481 -0.016 -9.538  O1   140 2  
140 O2   O2   O 0 1 N N N 0.582  15.969 -29.491 0.272  0.003  -10.881 O2   140 3  
140 C2   C2   C 0 1 N N N -1.802 16.084 -29.121 0.599  0.006  -8.434  C2   140 4  
140 N    N    N 0 1 N N N -2.805 17.074 -28.731 -0.237 -0.002 -7.231  N    140 5  
140 C3   C3   C 0 1 N N N -4.001 16.735 -28.321 0.336  0.003  -6.011  C3   140 6  
140 O3   O3   O 0 1 N N N -4.379 15.550 -28.207 1.544  0.016  -5.909  O3   140 7  
140 C4   C4   C 0 1 N N N -4.967 17.875 -27.980 -0.524 -0.005 -4.774  C4   140 8  
140 C5   C5   C 0 1 N N N -4.339 19.055 -27.226 0.367  0.004  -3.532  C5   140 9  
140 C6   C6   C 0 1 N N N -3.979 18.664 -25.803 -0.506 -0.005 -2.276  C6   140 10 
140 C7   C7   C 0 1 N N N -3.416 19.826 -25.041 0.386  0.004  -1.033  C7   140 11 
140 C8   C8   C 0 1 N N N -3.229 19.390 -23.638 -0.487 -0.005 0.221   C8   140 12 
140 C9   C9   C 0 1 N N N -3.171 20.542 -22.715 0.405  0.004  1.464   C9   140 13 
140 C10  C10  C 0 1 N N N -1.758 20.768 -22.374 -0.468 -0.005 2.720   C10  140 14 
140 C11  C11  C 0 1 N N N -1.595 21.740 -21.255 0.424  0.004  3.962   C11  140 15 
140 C12  C12  C 0 1 N N N -0.857 22.987 -21.537 -0.449 -0.004 5.218   C12  140 16 
140 C13  C13  C 0 1 N N N -0.459 23.908 -20.426 0.442  0.004  6.461   C13  140 17 
140 C14  C14  C 0 1 N N N 0.285  25.079 -20.940 -0.431 -0.004 7.717   C14  140 18 
140 C15  C15  C 0 1 N N N 1.228  25.604 -19.882 0.461  0.005  8.959   C15  140 19 
140 C16  C16  C 0 1 N N N 2.468  26.108 -20.540 -0.412 -0.004 10.215  C16  140 20 
140 C17  C17  C 0 1 N N N 3.439  26.661 -19.556 0.480  0.005  11.458  C17  140 21 
140 C18  C18  C 0 1 N N N 4.636  27.209 -20.223 -0.393 -0.004 12.714  C18  140 22 
140 HO2  HO2  H 0 1 N N N 0.469  15.062 -29.751 -0.291 -0.003 -11.666 HO2  140 23 
140 H21  1H2  H 0 1 N N N -2.052 15.614 -30.101 1.219  0.903  -8.438  H21  140 24 
140 H22  2H2  H 0 1 N N N -1.853 15.175 -28.476 1.238  -0.876 -8.438  H22  140 25 
140 HN   HN   H 0 1 N N N -2.658 18.083 -28.746 -1.203 -0.013 -7.313  HN   140 26 
140 H41  1H4  H 0 1 N N N -5.476 18.236 -28.903 -1.144 -0.902 -4.770  H41  140 27 
140 H42  2H4  H 0 1 N N N -5.843 17.480 -27.415 -1.163 0.877  -4.770  H42  140 28 
140 H51  1H5  H 0 1 N N N -3.460 19.471 -27.772 0.987  0.900  -3.537  H51  140 29 
140 H52  2H5  H 0 1 N N N -4.996 19.955 -27.250 1.006  -0.879 -3.537  H52  140 30 
140 H61  1H6  H 0 1 N N N -4.848 18.210 -25.272 -1.125 -0.902 -2.271  H61  140 31 
140 H62  2H6  H 0 1 N N N -3.288 17.789 -25.782 -1.145 0.877  -2.271  H62  140 32 
140 H71  1H7  H 0 1 N N N -2.484 20.234 -25.497 1.006  0.901  -1.038  H71  140 33 
140 H72  2H7  H 0 1 N N N -4.038 20.747 -25.130 1.025  -0.878 -1.038  H72  140 34 
140 H81  1H8  H 0 1 N N N -4.013 18.660 -23.330 -1.106 -0.902 0.226   H81  140 35 
140 H82  2H8  H 0 1 N N N -2.332 18.736 -23.530 -1.126 0.877  0.226   H82  140 36 
140 H91  1H9  H 0 1 N N N -3.669 21.451 -23.124 1.024  0.901  1.459   H91  140 37 
140 H92  2H9  H 0 1 N N N -3.818 20.411 -21.816 1.044  -0.878 1.459   H92  140 38 
140 H101 1H10 H 0 0 N N N -1.238 19.806 -22.151 -1.088 -0.901 2.725   H101 140 39 
140 H102 2H10 H 0 0 N N N -1.172 21.082 -23.269 -1.107 0.877  2.725   H102 140 40 
140 H111 1H11 H 0 0 N N N -2.597 21.991 -20.836 1.043  0.901  3.958   H111 140 41 
140 H112 2H11 H 0 0 N N N -1.127 21.224 -20.383 1.063  -0.878 3.958   H112 140 42 
140 H121 1H12 H 0 0 N N N 0.058  22.725 -22.117 -1.069 -0.901 5.223   H121 140 43 
140 H122 2H12 H 0 0 N N N -1.439 23.574 -22.284 -1.088 0.878  5.223   H122 140 44 
140 H131 1H13 H 0 0 N N N -1.339 24.217 -19.815 1.062  0.901  6.456   H131 140 45 
140 H132 2H13 H 0 0 N N N 0.116  23.371 -19.636 1.081  -0.878 6.456   H132 140 46 
140 H141 1H14 H 0 0 N N N 0.815  24.849 -21.893 -1.050 -0.901 7.721   H141 140 47 
140 H142 2H14 H 0 0 N N N -0.399 25.873 -21.319 -1.070 0.878  7.721   H142 140 48 
140 H151 1H15 H 0 0 N N N 0.749  26.373 -19.232 1.081  0.901  8.955   H151 140 49 
140 H152 2H15 H 0 0 N N N 1.444  24.846 -19.093 1.100  -0.878 8.955   H152 140 50 
140 H161 1H16 H 0 0 N N N 2.938  25.319 -21.172 -1.031 -0.901 10.220  H161 140 51 
140 H162 2H16 H 0 0 N N N 2.229  26.853 -21.334 -1.051 0.878  10.220  H162 140 52 
140 H171 1H17 H 0 0 N N N 2.959  27.418 -18.892 1.099  0.902  11.453  H171 140 53 
140 H172 2H17 H 0 0 N N N 3.713  25.903 -18.784 1.119  -0.877 11.453  H172 140 54 
140 H181 1H18 H 0 0 N N N 5.363  27.623 -19.486 0.242  0.002  13.599  H181 140 55 
140 H182 2H18 H 0 0 N N N 5.115  26.451 -20.886 -1.032 0.878  12.718  H182 140 56 
140 H183 3H18 H 0 0 N N N 4.361  27.966 -20.994 -1.013 -0.901 12.718  H183 140 57 
# 
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 
140 C1  O1   DOUB N N 1  
140 C1  O2   SING N N 2  
140 C1  C2   SING N N 3  
140 O2  HO2  SING N N 4  
140 C2  N    SING N N 5  
140 C2  H21  SING N N 6  
140 C2  H22  SING N N 7  
140 N   C3   SING N N 8  
140 N   HN   SING N N 9  
140 C3  O3   DOUB N N 10 
140 C3  C4   SING N N 11 
140 C4  C5   SING N N 12 
140 C4  H41  SING N N 13 
140 C4  H42  SING N N 14 
140 C5  C6   SING N N 15 
140 C5  H51  SING N N 16 
140 C5  H52  SING N N 17 
140 C6  C7   SING N N 18 
140 C6  H61  SING N N 19 
140 C6  H62  SING N N 20 
140 C7  C8   SING N N 21 
140 C7  H71  SING N N 22 
140 C7  H72  SING N N 23 
140 C8  C9   SING N N 24 
140 C8  H81  SING N N 25 
140 C8  H82  SING N N 26 
140 C9  C10  SING N N 27 
140 C9  H91  SING N N 28 
140 C9  H92  SING N N 29 
140 C10 C11  SING N N 30 
140 C10 H101 SING N N 31 
140 C10 H102 SING N N 32 
140 C11 C12  SING N N 33 
140 C11 H111 SING N N 34 
140 C11 H112 SING N N 35 
140 C12 C13  SING N N 36 
140 C12 H121 SING N N 37 
140 C12 H122 SING N N 38 
140 C13 C14  SING N N 39 
140 C13 H131 SING N N 40 
140 C13 H132 SING N N 41 
140 C14 C15  SING N N 42 
140 C14 H141 SING N N 43 
140 C14 H142 SING N N 44 
140 C15 C16  SING N N 45 
140 C15 H151 SING N N 46 
140 C15 H152 SING N N 47 
140 C16 C17  SING N N 48 
140 C16 H161 SING N N 49 
140 C16 H162 SING N N 50 
140 C17 C18  SING N N 51 
140 C17 H171 SING N N 52 
140 C17 H172 SING N N 53 
140 C18 H181 SING N N 54 
140 C18 H182 SING N N 55 
140 C18 H183 SING N N 56 
# 
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 
140 SMILES           ACDLabs              10.04 O=C(NCC(=O)O)CCCCCCCCCCCCCCC                                                                                         
140 InChI            InChI                1.02b InChI=1/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)/f/h19,21H 
140 InChIKey         InChI                1.02b KVTFEOAKFFQCCX-PXPUHDKACM                                                                                            
140 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)NCC(O)=O                                                                                         
140 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)NCC(O)=O                                                                                         
140 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)NCC(=O)O                                                                                         
140 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)NCC(=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 
140 "SYSTEMATIC NAME" ACDLabs              10.04 N-hexadecanoylglycine                
140 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(hexadecanoylamino)ethanoic acid" 
# 
