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 2021-03-01 _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 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" 140 InChI InChI 1.03 "InChI=1S/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)" 140 InChIKey InChI 1.03 KVTFEOAKFFQCCX-UHFFFAOYSA-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 140 "SYSTEMATIC NAME" ACDLabs 10.04 N-hexadecanoylglycine 140 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(hexadecanoylamino)ethanoic 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 140 "Create component" 2001-08-09 RCSB 140 "Modify descriptor" 2011-06-04 RCSB 140 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 140 _pdbx_chem_comp_synonyms.name N-HEXADECANOYLGLYCINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##