data_10A # _chem_comp.id 10A _chem_comp.name DIDECYL-DIMETHYL-AMMONIUM _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H48 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2002-01-04 _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 326.623 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 10A _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 1KPH _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 10A C1 C1 C 0 1 N N N -5.942 20.268 144.481 12.443 -0.306 -0.003 C1 10A 1 10A C2 C2 C 0 1 N N N -5.522 21.579 143.807 11.193 0.577 0.006 C2 10A 2 10A C3 C3 C 0 1 N N N -4.510 21.296 142.691 9.944 -0.306 -0.003 C3 10A 3 10A C4 C4 C 0 1 N N N -3.985 22.528 141.939 8.695 0.577 0.006 C4 10A 4 10A C5 C5 C 0 1 N N N -2.991 22.023 140.883 7.446 -0.306 -0.003 C5 10A 5 10A C6 C6 C 0 1 N N N -2.290 23.110 140.054 6.196 0.577 0.006 C6 10A 6 10A C7 C7 C 0 1 N N N -1.333 22.344 139.127 4.947 -0.306 -0.003 C7 10A 7 10A C8 C8 C 0 1 N N N -0.389 23.220 138.299 3.698 0.577 0.006 C8 10A 8 10A C9 C9 C 0 1 N N N 0.537 22.286 137.490 2.449 -0.306 -0.003 C9 10A 9 10A C10 C10 C 0 1 N N N 1.640 23.095 136.808 1.199 0.577 0.006 C10 10A 10 10A N1 N1 N 1 1 N N N 2.843 22.431 136.118 0.000 -0.271 -0.003 N1 10A 11 10A C11 C11 C 0 1 N N N 3.743 23.563 135.666 0.000 -1.106 -1.212 C11 10A 12 10A C12 C12 C 0 1 N N N 2.425 21.688 134.874 0.000 -1.132 1.187 C12 10A 13 10A C13 C13 C 0 1 N N N 3.650 21.426 136.955 -1.199 0.577 0.006 C13 10A 14 10A C14 C14 C 0 1 N N N 4.284 21.791 138.334 -2.449 -0.306 -0.003 C14 10A 15 10A C15 C15 C 0 1 N N N 4.749 20.607 139.216 -3.698 0.577 0.006 C15 10A 16 10A C16 C16 C 0 1 N N N 3.703 19.582 139.714 -4.947 -0.306 -0.003 C16 10A 17 10A C17 C17 C 0 1 N N N 2.666 20.179 140.685 -6.196 0.577 0.006 C17 10A 18 10A C18 C18 C 0 1 N N N 1.655 19.143 141.194 -7.446 -0.306 -0.003 C18 10A 19 10A C19 C19 C 0 1 N N N 0.661 19.798 142.163 -8.695 0.577 0.006 C19 10A 20 10A C20 C20 C 0 1 N N N -0.307 18.731 142.699 -9.944 -0.306 -0.003 C20 10A 21 10A C21 C21 C 0 1 N N N -1.297 19.325 143.704 -11.193 0.577 0.006 C21 10A 22 10A C22 C22 C 0 1 N N N -2.206 18.205 144.211 -12.443 -0.306 -0.003 C22 10A 23 10A H11 1H1 H 0 1 N N N -6.678 20.473 145.292 13.333 0.323 0.004 H11 10A 24 10A H12 2H1 H 0 1 N N N -6.329 19.525 143.744 12.443 -0.945 0.880 H12 10A 25 10A H13 3H1 H 0 1 N N N -5.064 19.688 144.850 12.443 -0.926 -0.900 H13 10A 26 10A H21 1H2 H 0 1 N N N -6.400 22.158 143.437 11.193 1.197 0.903 H21 10A 27 10A H22 2H2 H 0 1 N N N -5.134 22.321 144.543 11.193 1.216 -0.877 H22 10A 28 10A H31 1H3 H 0 1 N N N -3.655 20.703 143.093 9.944 -0.926 -0.900 H31 10A 29 10A H32 2H3 H 0 1 N N N -4.936 20.562 141.967 9.944 -0.945 0.880 H32 10A 30 10A H41 1H4 H 0 1 N N N -4.798 23.157 141.508 8.695 1.197 0.903 H41 10A 31 10A H42 2H4 H 0 1 N N N -3.549 23.300 142.615 8.695 1.216 -0.877 H42 10A 32 10A H51 1H5 H 0 1 N N N -2.232 21.360 141.361 7.446 -0.926 -0.900 H51 10A 33 10A H52 2H5 H 0 1 N N N -3.493 21.293 140.206 7.446 -0.945 0.880 H52 10A 34 10A H61 1H6 H 0 1 N N N -2.990 23.791 139.517 6.196 1.197 0.903 H61 10A 35 10A H62 2H6 H 0 1 N N N -1.792 23.896 140.667 6.196 1.216 -0.877 H62 10A 36 10A H71 1H7 H 0 1 N N N -0.748 21.596 139.711 4.947 -0.926 -0.900 H71 10A 37 10A H72 2H7 H 0 1 N N N -1.909 21.662 138.458 4.947 -0.945 0.880 H72 10A 38 10A H81 1H8 H 0 1 N N N -0.931 23.952 137.657 3.698 1.197 0.903 H81 10A 39 10A H82 2H8 H 0 1 N N N 0.174 23.955 138.919 3.698 1.216 -0.877 H82 10A 40 10A H91 1H9 H 0 1 N N N 0.952 21.464 138.119 2.449 -0.926 -0.900 H91 10A 41 10A H92 2H9 H 0 1 N N N -0.033 21.663 136.761 2.449 -0.945 0.880 H92 10A 42 10A H101 1H10 H 0 0 N N N 1.153 23.767 136.063 1.199 1.197 0.903 H101 10A 43 10A H102 2H10 H 0 0 N N N 2.038 23.819 137.556 1.199 1.216 -0.877 H102 10A 44 10A H111 1H11 H 0 0 N N N 4.615 23.081 135.165 0.890 -1.735 -1.218 H111 10A 45 10A H112 2H11 H 0 0 N N N 3.224 24.315 135.027 -0.890 -1.735 -1.218 H112 10A 46 10A H113 3H11 H 0 0 N N N 4.030 24.258 136.488 0.000 -0.467 -2.095 H113 10A 47 10A H121 1H12 H 0 0 N N N 3.297 21.206 134.373 0.000 -0.512 2.084 H121 10A 48 10A H122 2H12 H 0 0 N N N 1.619 20.948 135.091 -0.890 -1.761 1.180 H122 10A 49 10A H123 3H12 H 0 0 N N N 1.865 22.349 134.172 0.890 -1.761 1.180 H123 10A 50 10A H131 1H13 H 0 0 N N N 3.008 20.527 137.108 -1.199 1.197 0.903 H131 10A 51 10A H132 2H13 H 0 0 N N N 4.465 21.028 136.306 -1.199 1.216 -0.877 H132 10A 52 10A H141 1H14 H 0 0 N N N 5.130 22.500 138.181 -2.449 -0.926 -0.900 H141 10A 53 10A H142 2H14 H 0 0 N N N 3.580 22.435 138.911 -2.449 -0.945 0.880 H142 10A 54 10A H151 1H15 H 0 0 N N N 5.560 20.059 138.681 -3.698 1.197 0.903 H151 10A 55 10A H152 2H15 H 0 0 N N N 5.301 21.011 140.096 -3.698 1.216 -0.877 H152 10A 56 10A H161 1H16 H 0 0 N N N 3.196 19.086 138.853 -4.947 -0.926 -0.900 H161 10A 57 10A H162 2H16 H 0 0 N N N 4.205 18.696 140.169 -4.947 -0.945 0.880 H162 10A 58 10A H171 1H17 H 0 0 N N N 3.168 20.695 141.535 -6.196 1.197 0.903 H171 10A 59 10A H172 2H17 H 0 0 N N N 2.145 21.050 140.224 -6.196 1.216 -0.877 H172 10A 60 10A H181 1H18 H 0 0 N N N 1.136 18.622 140.355 -7.446 -0.926 -0.900 H181 10A 61 10A H182 2H18 H 0 0 N N N 2.159 18.259 141.650 -7.446 -0.945 0.880 H182 10A 62 10A H191 1H19 H 0 0 N N N 1.174 20.352 142.983 -8.695 1.197 0.903 H191 10A 63 10A H192 2H19 H 0 0 N N N 0.125 20.659 141.699 -8.695 1.216 -0.877 H192 10A 64 10A H201 1H20 H 0 0 N N N -0.834 18.205 141.869 -9.944 -0.926 -0.900 H201 10A 65 10A H202 2H20 H 0 0 N N N 0.242 17.862 143.132 -9.944 -0.945 0.880 H202 10A 66 10A H211 1H21 H 0 0 N N N -0.789 19.871 144.532 -11.193 1.197 0.903 H211 10A 67 10A H212 2H21 H 0 0 N N N -1.870 20.183 143.283 -11.193 1.216 -0.877 H212 10A 68 10A H221 1H22 H 0 0 N N N -2.927 18.637 144.943 -13.333 0.323 0.004 H221 10A 69 10A H222 2H22 H 0 0 N N N -2.713 17.658 143.382 -12.443 -0.926 -0.900 H222 10A 70 10A H223 3H22 H 0 0 N N N -1.632 17.346 144.632 -12.443 -0.945 0.880 H223 10A 71 # 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 10A C1 C2 SING N N 1 10A C1 H11 SING N N 2 10A C1 H12 SING N N 3 10A C1 H13 SING N N 4 10A C2 C3 SING N N 5 10A C2 H21 SING N N 6 10A C2 H22 SING N N 7 10A C3 C4 SING N N 8 10A C3 H31 SING N N 9 10A C3 H32 SING N N 10 10A C4 C5 SING N N 11 10A C4 H41 SING N N 12 10A C4 H42 SING N N 13 10A C5 C6 SING N N 14 10A C5 H51 SING N N 15 10A C5 H52 SING N N 16 10A C6 C7 SING N N 17 10A C6 H61 SING N N 18 10A C6 H62 SING N N 19 10A C7 C8 SING N N 20 10A C7 H71 SING N N 21 10A C7 H72 SING N N 22 10A C8 C9 SING N N 23 10A C8 H81 SING N N 24 10A C8 H82 SING N N 25 10A C9 C10 SING N N 26 10A C9 H91 SING N N 27 10A C9 H92 SING N N 28 10A C10 N1 SING N N 29 10A C10 H101 SING N N 30 10A C10 H102 SING N N 31 10A N1 C11 SING N N 32 10A N1 C12 SING N N 33 10A N1 C13 SING N N 34 10A C11 H111 SING N N 35 10A C11 H112 SING N N 36 10A C11 H113 SING N N 37 10A C12 H121 SING N N 38 10A C12 H122 SING N N 39 10A C12 H123 SING N N 40 10A C13 C14 SING N N 41 10A C13 H131 SING N N 42 10A C13 H132 SING N N 43 10A C14 C15 SING N N 44 10A C14 H141 SING N N 45 10A C14 H142 SING N N 46 10A C15 C16 SING N N 47 10A C15 H151 SING N N 48 10A C15 H152 SING N N 49 10A C16 C17 SING N N 50 10A C16 H161 SING N N 51 10A C16 H162 SING N N 52 10A C17 C18 SING N N 53 10A C17 H171 SING N N 54 10A C17 H172 SING N N 55 10A C18 C19 SING N N 56 10A C18 H181 SING N N 57 10A C18 H182 SING N N 58 10A C19 C20 SING N N 59 10A C19 H191 SING N N 60 10A C19 H192 SING N N 61 10A C20 C21 SING N N 62 10A C20 H201 SING N N 63 10A C20 H202 SING N N 64 10A C21 C22 SING N N 65 10A C21 H211 SING N N 66 10A C21 H212 SING N N 67 10A C22 H221 SING N N 68 10A C22 H222 SING N N 69 10A C22 H223 SING N N 70 # 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 10A SMILES ACDLabs 10.04 "C(CCCCC[N+](C)(CCCCCCCCCC)C)CCCC" 10A SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC" 10A SMILES CACTVS 3.341 "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC" 10A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC" 10A SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC" 10A InChI InChI 1.03 "InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1" 10A InChIKey InChI 1.03 JGFDZZLUDWMUQH-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 10A "SYSTEMATIC NAME" ACDLabs 10.04 N-decyl-N,N-dimethyldecan-1-aminium 10A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 didecyl-dimethyl-azanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 10A "Create component" 2002-01-04 RCSB 10A "Modify descriptor" 2011-06-04 RCSB #