data_DET # _chem_comp.id DET _chem_comp.name UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H29 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 215.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DET _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 1LGH _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 DET N N N 1 1 N N N 75.721 2.397 43.823 -5.321 0.045 -0.001 N DET 1 DET O O O -1 1 N N N 76.699 1.527 44.283 -5.356 0.876 1.202 O DET 2 DET CM1 CM1 C 0 1 N N N 75.013 2.989 44.991 -5.355 0.905 -1.191 CM1 DET 3 DET CM2 CM2 C 0 1 N N N 76.373 3.466 43.049 -6.484 -0.852 -0.011 CM2 DET 4 DET C1 C1 C 0 1 N N N 74.740 1.640 42.973 -4.087 -0.753 -0.010 C1 DET 5 DET C2 C2 C 0 1 N N N 75.444 1.337 41.641 -2.875 0.181 0.001 C2 DET 6 DET C3 C3 C 0 1 N N N 74.538 0.558 40.715 -1.591 -0.650 -0.008 C3 DET 7 DET C4 C4 C 0 1 N N N 75.028 0.682 39.286 -0.379 0.284 0.002 C4 DET 8 DET C5 C5 C 0 1 N N N 74.036 0.061 38.325 0.906 -0.547 -0.007 C5 DET 9 DET C6 C6 C 0 1 N N N 74.299 0.465 36.875 2.117 0.387 0.004 C6 DET 10 DET C7 C7 C 0 1 N N N 73.275 -0.214 36.004 3.402 -0.444 -0.005 C7 DET 11 DET C8 C8 C 0 1 N N N 73.586 -0.099 34.544 4.614 0.490 0.005 C8 DET 12 DET C9 C9 C 0 1 N N N 72.833 1.034 33.867 5.898 -0.341 -0.003 C9 DET 13 DET C10 C10 C 0 1 N N N 72.854 0.805 32.348 7.110 0.593 0.007 C10 DET 14 DET C11 C11 C 0 1 N N N 72.357 2.001 31.590 8.395 -0.238 -0.002 C11 DET 15 DET HM11 1HM1 H 0 0 N N N 74.227 3.688 44.621 -5.329 0.286 -2.088 HM11 DET 16 DET HM12 2HM1 H 0 0 N N N 74.602 2.212 45.677 -6.270 1.497 -1.185 HM12 DET 17 DET HM13 3HM1 H 0 0 N N N 75.712 3.477 45.709 -4.492 1.571 -1.184 HM13 DET 18 DET HM21 1HM2 H 0 0 N N N 75.587 4.165 42.679 -6.458 -1.490 0.872 HM21 DET 19 DET HM22 2HM2 H 0 0 N N N 77.171 3.986 43.627 -7.399 -0.260 -0.005 HM22 DET 20 DET HM23 3HM2 H 0 0 N N N 77.013 3.069 42.227 -6.458 -1.471 -0.908 HM23 DET 21 DET H11 1H1 H 0 1 N N N 74.337 0.728 43.473 -4.061 -1.372 -0.907 H11 DET 22 DET H12 2H1 H 0 1 N N N 73.768 2.172 42.844 -4.061 -1.392 0.873 H12 DET 23 DET H21 1H2 H 0 1 N N N 75.826 2.265 41.157 -2.902 0.800 0.897 H21 DET 24 DET H22 2H2 H 0 1 N N N 76.416 0.815 41.799 -2.901 0.819 -0.882 H22 DET 25 DET H31 1H3 H 0 1 N N N 74.433 -0.506 41.030 -1.565 -1.269 -0.905 H31 DET 26 DET H32 2H3 H 0 1 N N N 73.470 0.864 40.819 -1.565 -1.289 0.875 H32 DET 27 DET H41 1H4 H 0 1 N N N 75.256 1.739 39.017 -0.405 0.903 0.899 H41 DET 28 DET H42 2H4 H 0 1 N N N 76.049 0.252 39.160 -0.405 0.922 -0.881 H42 DET 29 DET H51 1H5 H 0 1 N N N 74.010 -1.048 38.434 0.932 -1.166 -0.903 H51 DET 30 DET H52 2H5 H 0 1 N N N 72.987 0.294 38.623 0.931 -1.186 0.876 H52 DET 31 DET H61 1H6 H 0 1 N N N 74.318 1.570 36.733 2.091 1.006 0.901 H61 DET 32 DET H62 2H6 H 0 1 N N N 75.345 0.253 36.552 2.092 1.025 -0.879 H62 DET 33 DET H71 1H7 H 0 1 N N N 73.142 -1.280 36.301 3.428 -1.063 -0.902 H71 DET 34 DET H72 2H7 H 0 1 N N N 72.249 0.164 36.224 3.428 -1.083 0.878 H72 DET 35 DET H81 1H8 H 0 1 N N N 74.684 -0.004 34.376 4.588 1.109 0.902 H81 DET 36 DET H82 2H8 H 0 1 N N N 73.405 -1.066 34.020 4.588 1.128 -0.878 H82 DET 37 DET H91 1H9 H 0 1 N N N 71.798 1.155 34.265 5.924 -0.960 -0.900 H91 DET 38 DET H92 2H9 H 0 1 N N N 73.227 2.037 34.151 5.924 -0.980 0.880 H92 DET 39 DET H101 1H10 H 0 0 N N N 73.867 0.498 31.999 7.084 1.212 0.904 H101 DET 40 DET H102 2H10 H 0 0 N N N 72.286 -0.113 32.070 7.084 1.231 -0.876 H102 DET 41 DET H111 1H11 H 0 0 N N N 72.372 1.834 30.487 9.258 0.427 0.006 H111 DET 42 DET H112 2H11 H 0 0 N N N 71.343 2.307 31.938 8.420 -0.877 0.881 H112 DET 43 DET H113 3H11 H 0 0 N N N 72.924 2.919 31.867 8.421 -0.857 -0.899 H113 DET 44 # 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 DET N O SING N N 1 DET N CM1 SING N N 2 DET N CM2 SING N N 3 DET N C1 SING N N 4 DET CM1 HM11 SING N N 5 DET CM1 HM12 SING N N 6 DET CM1 HM13 SING N N 7 DET CM2 HM21 SING N N 8 DET CM2 HM22 SING N N 9 DET CM2 HM23 SING N N 10 DET C1 C2 SING N N 11 DET C1 H11 SING N N 12 DET C1 H12 SING N N 13 DET C2 C3 SING N N 14 DET C2 H21 SING N N 15 DET C2 H22 SING N N 16 DET C3 C4 SING N N 17 DET C3 H31 SING N N 18 DET C3 H32 SING N N 19 DET C4 C5 SING N N 20 DET C4 H41 SING N N 21 DET C4 H42 SING N N 22 DET C5 C6 SING N N 23 DET C5 H51 SING N N 24 DET C5 H52 SING N N 25 DET C6 C7 SING N N 26 DET C6 H61 SING N N 27 DET C6 H62 SING N N 28 DET C7 C8 SING N N 29 DET C7 H71 SING N N 30 DET C7 H72 SING N N 31 DET C8 C9 SING N N 32 DET C8 H81 SING N N 33 DET C8 H82 SING N N 34 DET C9 C10 SING N N 35 DET C9 H91 SING N N 36 DET C9 H92 SING N N 37 DET C10 C11 SING N N 38 DET C10 H101 SING N N 39 DET C10 H102 SING N N 40 DET C11 H111 SING N N 41 DET C11 H112 SING N N 42 DET C11 H113 SING N N 43 # 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 DET SMILES ACDLabs 10.04 "[O-][N+](CCCCCCCCCCC)(C)C" DET SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCC[N+](C)(C)[O-]" DET SMILES CACTVS 3.341 "CCCCCCCCCCC[N+](C)(C)[O-]" DET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCC[N+](C)(C)[O-]" DET SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCC[N+](C)(C)[O-]" DET InChI InChI 1.03 "InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3" DET InChIKey InChI 1.03 OZHBUVQCJMARBN-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 DET "SYSTEMATIC NAME" ACDLabs 10.04 "dimethyl(undecyl)amine oxide" DET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N,N-dimethylundecan-1-amine oxide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DET "Create component" 1999-07-08 RCSB DET "Modify descriptor" 2011-06-04 RCSB #