data_D6M
# 
_chem_comp.id                                    D6M 
_chem_comp.name                                  "N-hexadecanoyl-L-glutamic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H39 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-02 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        385.538 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D6M 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4APD 
_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 
D6M O01  O01  O 0 1 N N N 8.786  -5.384 -4.119 4.098   1.148  1.151  O01  D6M 1  
D6M C02  C02  C 0 1 N N N 8.110  -5.841 -3.197 4.207   0.535  0.110  C02  D6M 2  
D6M N03  N03  N 0 1 N N N 6.816  -6.109 -3.374 5.429   0.285  -0.400 N03  D6M 3  
D6M C04  C04  C 0 1 N N S 6.144  -5.881 -4.652 6.626   0.752  0.304  C04  D6M 4  
D6M C05  C05  C 0 1 N N N 5.791  -4.400 -4.812 7.817   -0.131 -0.073 C05  D6M 5  
D6M C06  C06  C 0 1 N N N 4.309  -4.115 -4.626 7.579   -1.554 0.435  C06  D6M 6  
D6M C07  C07  C 0 1 N N N 4.044  -2.864 -3.812 8.752   -2.424 0.063  C07  D6M 7  
D6M O08  O08  O 0 1 N N N 4.597  -2.749 -2.718 9.684   -1.953 -0.546 O08  D6M 8  
D6M C09  C09  C 0 1 N N N 6.999  -6.349 -5.829 6.914   2.179  -0.087 C09  D6M 9  
D6M O10  O10  O 0 1 N N N 7.898  -7.188 -5.610 6.194   2.747  -0.873 O10  D6M 10 
D6M O11  O11  O 0 1 N N N 6.762  -5.872 -6.959 7.971   2.818  0.438  O11  D6M 11 
D6M C12  C12  C 0 1 N N N 8.799  -6.129 -1.877 2.976   0.049  -0.611 C12  D6M 12 
D6M C13  C13  C 0 1 N N N 10.091 -5.342 -1.703 1.729   0.457  0.176  C13  D6M 13 
D6M C14  C14  C 0 1 N N N 11.300 -6.261 -1.584 0.480   -0.037 -0.556 C14  D6M 14 
D6M C15  C15  C 0 1 N N N 12.280 -6.051 -2.729 -0.767  0.371  0.232  C15  D6M 15 
D6M C16  C16  C 0 1 N N N 13.539 -5.337 -2.264 -2.017  -0.123 -0.500 C16  D6M 16 
D6M C17  C17  C 0 1 N N N 13.272 -3.869 -1.972 -3.263  0.285  0.287  C17  D6M 17 
D6M C18  C18  C 0 1 N N N 13.317 -3.030 -3.240 -4.513  -0.208 -0.445 C18  D6M 18 
D6M C19  C19  C 0 1 N N N 12.110 -2.113 -3.343 -5.760  0.200  0.343  C19  D6M 19 
D6M C20  C20  C 0 1 N N N 12.446 -0.826 -4.078 -7.009  -0.294 -0.389 C20  D6M 20 
D6M C21  C21  C 0 1 N N N 11.223 -0.245 -4.768 -8.256  0.114  0.398  C21  D6M 21 
D6M C22  C22  C 0 1 N N N 11.294 1.271  -4.841 -9.506  -0.380 -0.333 C22  D6M 22 
D6M C23  C23  C 0 1 N N N 11.059 1.908  -3.480 -10.752 0.028  0.454  C23  D6M 23 
D6M C24  C24  C 0 1 N N N 12.030 3.051  -3.223 -12.002 -0.466 -0.278 C24  D6M 24 
D6M C25  C25  C 0 1 N N N 11.315 4.284  -2.697 -13.249 -0.058 0.510  C25  D6M 25 
D6M C26  C26  C 0 1 N N N 12.260 5.455  -2.540 -14.498 -0.551 -0.222 C26  D6M 26 
D6M OXT  OXT  O 0 1 N Y N 3.233  -1.912 -4.259 8.762   -3.720 0.408  OXT  D6M 27 
D6M H03  H03  H 0 1 N N N 6.289  -6.478 -2.608 5.517   -0.205 -1.232 H03  D6M 28 
D6M H121 H121 H 0 0 N N N 8.114  -5.866 -1.058 2.939   0.493  -1.606 H121 D6M 29 
D6M H122 H122 H 0 0 N N N 9.032  -7.203 -1.829 3.011   -1.037 -0.699 H122 D6M 30 
D6M H04  H04  H 0 1 N N N 5.206  -6.455 -4.666 6.460   0.697  1.380  H04  D6M 31 
D6M H051 H051 H 0 0 N N N 6.355  -3.823 -4.064 7.929   -0.146 -1.158 H051 D6M 32 
D6M H052 H052 H 0 0 N N N 6.085  -4.077 -5.822 8.724   0.270  0.380  H052 D6M 33 
D6M H061 H061 H 0 0 N N N 3.849  -3.992 -5.617 7.467   -1.539 1.519  H061 D6M 34 
D6M H062 H062 H 0 0 N N N 3.849  -4.972 -4.112 6.672   -1.954 -0.018 H062 D6M 35 
D6M HX0  HX0  H 0 1 N N N 3.185  -1.211 -3.620 9.536   -4.238 0.148  HX0  D6M 36 
D6M H11  H11  H 0 1 N N N 7.362  -6.246 -7.593 8.115   3.732  0.157  H11  D6M 37 
D6M H131 H131 H 0 0 N N N 10.228 -4.684 -2.574 1.767   0.013  1.171  H131 D6M 38 
D6M H132 H132 H 0 0 N N N 10.016 -4.732 -0.791 1.694   1.543  0.264  H132 D6M 39 
D6M H141 H141 H 0 0 N N N 11.813 -6.054 -0.633 0.442   0.407  -1.551 H141 D6M 40 
D6M H142 H142 H 0 0 N N N 10.956 -7.306 -1.596 0.515   -1.123 -0.643 H142 D6M 41 
D6M H151 H151 H 0 0 N N N 12.558 -7.031 -3.145 -0.730  -0.073 1.227  H151 D6M 42 
D6M H152 H152 H 0 0 N N N 11.794 -5.446 -3.509 -0.802  1.457  0.319  H152 D6M 43 
D6M H161 H161 H 0 0 N N N 13.907 -5.822 -1.348 -2.054  0.321  -1.495 H161 D6M 44 
D6M H162 H162 H 0 0 N N N 14.304 -5.411 -3.051 -1.981  -1.208 -0.588 H162 D6M 45 
D6M H171 H171 H 0 0 N N N 12.277 -3.771 -1.514 -3.226  -0.158 1.282  H171 D6M 46 
D6M H172 H172 H 0 0 N N N 14.036 -3.499 -1.272 -3.299  1.371  0.375  H172 D6M 47 
D6M H181 H181 H 0 0 N N N 14.231 -2.418 -3.232 -4.550  0.235  -1.439 H181 D6M 48 
D6M H182 H182 H 0 0 N N N 13.332 -3.700 -4.112 -4.478  -1.294 -0.532 H182 D6M 49 
D6M H191 H191 H 0 0 N N N 11.310 -2.636 -3.887 -5.722  -0.244 1.338  H191 D6M 50 
D6M H192 H192 H 0 0 N N N 11.763 -1.865 -2.329 -5.795  1.286  0.431  H192 D6M 51 
D6M H201 H201 H 0 0 N N N 12.832 -0.092 -3.356 -7.047  0.150  -1.384 H201 D6M 52 
D6M H202 H202 H 0 0 N N N 13.217 -1.037 -4.834 -6.974  -1.380 -0.477 H202 D6M 53 
D6M H211 H211 H 0 0 N N N 11.162 -0.650 -5.789 -8.219  -0.330 1.393  H211 D6M 54 
D6M H212 H212 H 0 0 N N N 10.323 -0.534 -4.205 -8.292  1.200  0.486  H212 D6M 55 
D6M H221 H221 H 0 0 N N N 12.289 1.565  -5.206 -9.543  0.064  -1.328 H221 D6M 56 
D6M H222 H222 H 0 0 N N N 10.526 1.631  -5.541 -9.470  -1.466 -0.421 H222 D6M 57 
D6M H231 H231 H 0 0 N N N 10.031 2.297  -3.440 -10.715 -0.416 1.449  H231 D6M 58 
D6M H232 H232 H 0 0 N N N 11.192 1.144  -2.700 -10.788 1.114  0.542  H232 D6M 59 
D6M H241 H241 H 0 0 N N N 12.775 2.727  -2.482 -12.040 -0.022 -1.273 H241 D6M 60 
D6M H242 H242 H 0 0 N N N 12.537 3.307  -4.165 -11.967 -1.551 -0.366 H242 D6M 61 
D6M H251 H251 H 0 0 N N N 10.518 4.562  -3.402 -13.212 -0.501 1.505  H251 D6M 62 
D6M H252 H252 H 0 0 N N N 10.873 4.049  -1.718 -13.284 1.028  0.597  H252 D6M 63 
D6M H261 H261 H 0 0 N N N 11.706 6.325  -2.158 -14.463 -1.637 -0.310 H261 D6M 64 
D6M H262 H262 H 0 0 N N N 13.058 5.189  -1.832 -15.387 -0.261 0.339  H262 D6M 65 
D6M H263 H263 H 0 0 N N N 12.703 5.702  -3.516 -14.536 -0.108 -1.217 H263 D6M 66 
# 
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 
D6M O01 C02  DOUB N N 1  
D6M C02 N03  SING N N 2  
D6M C02 C12  SING N N 3  
D6M N03 C04  SING N N 4  
D6M C04 C05  SING N N 5  
D6M C04 C09  SING N N 6  
D6M C05 C06  SING N N 7  
D6M C06 C07  SING N N 8  
D6M C07 O08  DOUB N N 9  
D6M C07 OXT  SING N N 10 
D6M C09 O10  DOUB N N 11 
D6M C09 O11  SING N N 12 
D6M C12 C13  SING N N 13 
D6M C13 C14  SING N N 14 
D6M C14 C15  SING N N 15 
D6M C15 C16  SING N N 16 
D6M C16 C17  SING N N 17 
D6M C17 C18  SING N N 18 
D6M C18 C19  SING N N 19 
D6M C19 C20  SING N N 20 
D6M C20 C21  SING N N 21 
D6M C21 C22  SING N N 22 
D6M C22 C23  SING N N 23 
D6M C23 C24  SING N N 24 
D6M C24 C25  SING N N 25 
D6M C25 C26  SING N N 26 
D6M N03 H03  SING N N 27 
D6M C12 H121 SING N N 28 
D6M C12 H122 SING N N 29 
D6M C04 H04  SING N N 30 
D6M C05 H051 SING N N 31 
D6M C05 H052 SING N N 32 
D6M C06 H061 SING N N 33 
D6M C06 H062 SING N N 34 
D6M OXT HX0  SING N N 35 
D6M O11 H11  SING N N 36 
D6M C13 H131 SING N N 37 
D6M C13 H132 SING N N 38 
D6M C14 H141 SING N N 39 
D6M C14 H142 SING N N 40 
D6M C15 H151 SING N N 41 
D6M C15 H152 SING N N 42 
D6M C16 H161 SING N N 43 
D6M C16 H162 SING N N 44 
D6M C17 H171 SING N N 45 
D6M C17 H172 SING N N 46 
D6M C18 H181 SING N N 47 
D6M C18 H182 SING N N 48 
D6M C19 H191 SING N N 49 
D6M C19 H192 SING N N 50 
D6M C20 H201 SING N N 51 
D6M C20 H202 SING N N 52 
D6M C21 H211 SING N N 53 
D6M C21 H212 SING N N 54 
D6M C22 H221 SING N N 55 
D6M C22 H222 SING N N 56 
D6M C23 H231 SING N N 57 
D6M C23 H232 SING N N 58 
D6M C24 H241 SING N N 59 
D6M C24 H242 SING N N 60 
D6M C25 H251 SING N N 61 
D6M C25 H252 SING N N 62 
D6M C26 H261 SING N N 63 
D6M C26 H262 SING N N 64 
D6M C26 H263 SING N N 65 
# 
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 
D6M SMILES           ACDLabs              12.01 "O=C(NC(C(=O)O)CCC(=O)O)CCCCCCCCCCCCCCC"                                                                                                             
D6M InChI            InChI                1.03  "InChI=1S/C21H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1" 
D6M InChIKey         InChI                1.03  KMAOMYOPEIRFLB-SFHVURJKSA-N                                                                                                                          
D6M SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O"                                                                                                        
D6M SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O"                                                                                                          
D6M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O"                                                                                                        
D6M SMILES           "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)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 
D6M "SYSTEMATIC NAME" ACDLabs              12.01 "N-hexadecanoyl-L-glutamic acid"              
D6M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-(hexadecanoylamino)pentanedioic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
D6M "Create component"  2012-04-02 EBI  
D6M "Initial release"   2013-07-10 RCSB 
D6M "Modify descriptor" 2014-09-05 RCSB 
# 
