data_DOA # _chem_comp.id DOA _chem_comp.name "12-AMINO-DODECANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-31 _chem_comp.pdbx_modified_date 2023-11-03 _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 215.332 _chem_comp.one_letter_code X _chem_comp.three_letter_code DOA _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 1EOJ _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 DOA N N N 0 1 N N N Y Y N 14.879 18.083 14.027 -0.476 -0.020 8.533 N DOA 1 DOA C1 CA C 0 1 N N N Y N N 14.181 17.484 12.891 0.399 -0.009 7.354 CA DOA 2 DOA C2 C2 C 0 1 N N N Y N N 14.484 18.153 11.570 -0.454 -0.017 6.084 C2 DOA 3 DOA C3 C3 C 0 1 N N N Y N N 13.269 18.136 10.635 0.458 -0.005 4.856 C3 DOA 4 DOA C4 C4 C 0 1 N N N Y N N 13.154 16.875 9.761 -0.394 -0.013 3.587 C4 DOA 5 DOA C5 C5 C 0 1 N N N Y N N 12.058 17.034 8.672 0.518 -0.001 2.359 C5 DOA 6 DOA C6 C6 C 0 1 N N N Y N N 11.784 15.717 7.930 -0.335 -0.009 1.089 C6 DOA 7 DOA C7 C7 C 0 1 N N N Y N N 10.601 15.790 6.935 0.577 0.002 -0.138 C7 DOA 8 DOA C8 C8 C 0 1 N N N Y N N 10.971 16.469 5.606 -0.276 -0.005 -1.408 C8 DOA 9 DOA C9 C9 C 0 1 N N N Y N N 9.947 16.200 4.477 0.636 0.006 -2.636 C9 DOA 10 DOA C10 C10 C 0 1 N N N Y N N 10.316 16.983 3.200 -0.216 -0.001 -3.906 C10 DOA 11 DOA CA2 CA2 C 0 1 N N N Y N N 9.654 16.444 1.916 0.695 0.010 -5.134 CA2 DOA 12 DOA C C C 0 1 N N N Y N Y 8.313 17.092 1.583 -0.144 0.002 -6.385 C DOA 13 DOA O O O 0 1 N N N Y N Y 8.064 17.473 0.436 -1.350 -0.010 -6.302 O DOA 14 DOA OXT OXT O 0 1 N Y N Y N Y 7.455 17.213 2.589 0.445 0.010 -7.590 OXT DOA 15 DOA H H H 0 1 N N N Y Y N 14.674 17.631 14.918 -0.972 0.858 8.535 H DOA 16 DOA H2 H2 H 0 1 N Y N Y Y N 14.689 19.083 14.078 0.125 -0.014 9.342 H2 DOA 17 DOA HA1 HA1 H 0 1 N N N Y N N 14.388 16.389 12.834 1.018 0.887 7.370 HA1 DOA 18 DOA HA2 HA2 H 0 1 N N N Y N N 13.081 17.456 13.074 1.038 -0.892 7.368 HA2 DOA 19 DOA H21 H21 H 0 1 N N N Y N N 14.869 19.188 11.717 -1.073 -0.913 6.068 H21 DOA 20 DOA H22 H22 H 0 1 N N N Y N N 15.379 17.702 11.081 -1.092 0.866 6.071 H22 DOA 21 DOA H31 H31 H 0 1 N N N Y N N 12.330 18.292 11.215 1.078 0.891 4.873 H31 DOA 22 DOA H32 H32 H 0 1 N N N Y N N 13.255 19.051 9.998 1.097 -0.888 4.870 H32 DOA 23 DOA H41 H41 H 0 1 N N N Y N N 14.136 16.598 9.312 -1.014 -0.909 3.570 H41 DOA 24 DOA H42 H42 H 0 1 N N N Y N N 12.983 15.963 10.380 -1.033 0.870 3.573 H42 DOA 25 DOA H51 H51 H 0 1 N N N Y N N 11.120 17.458 9.101 1.137 0.895 2.375 H51 DOA 26 DOA H52 H52 H 0 1 N N N Y N N 12.312 17.853 7.959 1.156 -0.884 2.372 H52 DOA 27 DOA H61 H61 H 0 1 N N N Y N N 12.706 15.357 7.416 -0.954 -0.906 1.073 H61 DOA 28 DOA H62 H62 H 0 1 N N N Y N N 11.635 14.882 8.654 -0.974 0.873 1.075 H62 DOA 29 DOA H71 H71 H 0 1 N N N Y N N 10.168 14.777 6.757 1.196 0.899 -0.122 H71 DOA 30 DOA H72 H72 H 0 1 N N N Y N N 9.718 16.286 7.402 1.216 -0.880 -0.124 H72 DOA 31 DOA H81 H81 H 0 1 N N N Y N N 11.124 17.564 5.749 -0.895 -0.902 -1.424 H81 DOA 32 DOA H82 H82 H 0 1 N N N Y N N 11.999 16.179 5.285 -0.914 0.877 -1.422 H82 DOA 33 DOA H91 H91 H 0 1 N N N Y N N 9.835 15.109 4.273 1.256 0.903 -2.620 H91 DOA 34 DOA H92 H92 H 0 1 N N N Y N N 8.904 16.417 4.806 1.275 -0.876 -2.622 H92 DOA 35 DOA H101 H101 H 0 0 N N N Y N N 10.092 18.067 3.328 -0.836 -0.898 -3.922 H101 DOA 36 DOA H102 H102 H 0 0 N N N Y N N 11.423 17.031 3.077 -0.855 0.881 -3.920 H102 DOA 37 DOA HA21 HA21 H 0 0 N N N Y N N 10.353 16.528 1.051 1.315 0.906 -5.118 HA21 DOA 38 DOA HA22 HA22 H 0 0 N N N Y N N 9.549 15.335 1.967 1.334 -0.873 -5.120 HA22 DOA 39 DOA HXT HXT H 0 1 N Y N Y N Y 6.620 17.616 2.381 -0.093 0.005 -8.393 HXT DOA 40 # 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 DOA N C1 SING N N 1 DOA N H SING N N 2 DOA N H2 SING N N 3 DOA C1 C2 SING N N 4 DOA C1 HA1 SING N N 5 DOA C1 HA2 SING N N 6 DOA C2 C3 SING N N 7 DOA C2 H21 SING N N 8 DOA C2 H22 SING N N 9 DOA C3 C4 SING N N 10 DOA C3 H31 SING N N 11 DOA C3 H32 SING N N 12 DOA C4 C5 SING N N 13 DOA C4 H41 SING N N 14 DOA C4 H42 SING N N 15 DOA C5 C6 SING N N 16 DOA C5 H51 SING N N 17 DOA C5 H52 SING N N 18 DOA C6 C7 SING N N 19 DOA C6 H61 SING N N 20 DOA C6 H62 SING N N 21 DOA C7 C8 SING N N 22 DOA C7 H71 SING N N 23 DOA C7 H72 SING N N 24 DOA C8 C9 SING N N 25 DOA C8 H81 SING N N 26 DOA C8 H82 SING N N 27 DOA C9 C10 SING N N 28 DOA C9 H91 SING N N 29 DOA C9 H92 SING N N 30 DOA C10 CA2 SING N N 31 DOA C10 H101 SING N N 32 DOA C10 H102 SING N N 33 DOA CA2 C SING N N 34 DOA CA2 HA21 SING N N 35 DOA CA2 HA22 SING N N 36 DOA C O DOUB N N 37 DOA C OXT SING N N 38 DOA OXT HXT SING N N 39 # 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 DOA SMILES ACDLabs 10.04 "O=C(O)CCCCCCCCCCCN" DOA SMILES_CANONICAL CACTVS 3.341 "NCCCCCCCCCCCC(O)=O" DOA SMILES CACTVS 3.341 "NCCCCCCCCCCCC(O)=O" DOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCCCC(=O)O)CCCCCN" DOA SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCCCC(=O)O)CCCCCN" DOA InChI InChI 1.03 "InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)" DOA InChIKey InChI 1.03 PBLZLIFKVPJDCO-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 DOA "SYSTEMATIC NAME" ACDLabs 10.04 "12-aminododecanoic acid" DOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "12-aminododecanoic 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 DOA "Create component" 2000-03-31 RCSB DOA "Modify descriptor" 2011-06-04 RCSB DOA "Modify backbone" 2023-11-03 PDBE #