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 #