data_SPW # _chem_comp.id SPW _chem_comp.name "N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SPERMINE (FULLY DEUTERATED FORM)" _chem_comp.pdbx_formal_charge 4 _chem_comp.pdbx_initial_date 2004-02-13 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 216.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SPW _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 Y _chem_comp.pdbx_model_coordinates_db_code 1V9G _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 SPW N1 N1 N 1 1 N N N 24.259 18.417 27.355 ? ? ? N1 SPW 1 SPW C2 C2 C 0 1 N N N 23.674 17.123 26.970 ? ? ? C2 SPW 2 SPW C3 C3 C 0 1 N N N 22.994 17.179 25.601 ? ? ? C3 SPW 3 SPW C4 C4 C 0 1 N N N 22.387 15.818 25.242 ? ? ? C4 SPW 4 SPW N5 N5 N 1 1 N N N 23.358 14.957 24.475 ? ? ? N5 SPW 5 SPW C6 C6 C 0 1 N N N 22.756 13.666 23.972 ? ? ? C6 SPW 6 SPW C7 C7 C 0 1 N N N 23.803 12.878 23.183 ? ? ? C7 SPW 7 SPW C8 C8 C 0 1 N N N 23.197 12.183 21.962 ? ? ? C8 SPW 8 SPW C9 C9 C 0 1 N N N 24.255 11.404 21.170 ? ? ? C9 SPW 9 SPW N10 N10 N 1 1 N N N 23.677 10.709 19.957 ? ? ? N10 SPW 10 SPW C11 C11 C 0 1 N N N 24.697 10.500 18.867 ? ? ? C11 SPW 11 SPW C12 C12 C 0 1 N N N 24.275 9.400 17.894 ? ? ? C12 SPW 12 SPW C13 C13 C 0 1 N N N 25.322 9.194 16.797 ? ? ? C13 SPW 13 SPW N14 N14 N 1 1 N N N 24.911 8.129 15.862 ? ? ? N14 SPW 14 SPW D1A D1A D 0 1 N N N 23.534 19.150 27.405 ? ? ? D1A SPW 15 SPW D1B D1B D 0 1 N N N 24.970 18.689 26.649 ? ? ? D1B SPW 16 SPW D1C D1C D 0 1 N N N 24.703 18.338 28.279 ? ? ? D1C SPW 17 SPW D5A D5A D 0 1 N N N 24.117 14.740 25.067 ? ? ? D5A SPW 18 SPW D5B D5B D 0 1 N N N 23.695 15.470 23.713 ? ? ? D5B SPW 19 SPW DXT 1D10 D 0 1 N N N 22.947 11.249 19.599 ? ? ? DXT SPW 20 SPW DXU 2D10 D 0 1 N N N 23.319 9.843 20.225 ? ? ? DXU SPW 21 SPW DXX 1D14 D 0 1 N N N 24.007 8.406 15.426 ? ? ? DXX SPW 22 SPW DXY 2D14 D 0 1 N N N 24.799 7.241 16.388 ? ? ? DXY SPW 23 SPW DXZ 3D14 D 0 1 N N N 25.618 7.978 15.112 ? ? ? DXZ SPW 24 SPW H2A H2A H 0 1 N N N 22.943 16.802 27.717 ? ? ? H2A SPW 25 SPW H2B H2B H 0 1 N N N 24.485 16.393 26.917 ? ? ? H2B SPW 26 SPW H3A H3A H 0 1 N N N 23.727 17.438 24.836 ? ? ? H3A SPW 27 SPW H3B H3B H 0 1 N N N 22.207 17.936 25.624 ? ? ? H3B SPW 28 SPW H4A H4A H 0 1 N N N 21.503 15.980 24.637 ? ? ? H4A SPW 29 SPW H4B H4B H 0 1 N N N 22.098 15.307 26.159 ? ? ? H4B SPW 30 SPW H6A H6A H 0 1 N N N 21.905 13.884 23.317 ? ? ? H6A SPW 31 SPW H6B H6B H 0 1 N N N 22.416 13.080 24.834 ? ? ? H6B SPW 32 SPW H7A H7A H 0 1 N N N 24.271 12.125 23.818 ? ? ? H7A SPW 33 SPW H7B H7B H 0 1 N N N 24.574 13.575 22.840 ? ? ? H7B SPW 34 SPW H8A H8A H 0 1 N N N 22.754 12.937 21.314 ? ? ? H8A SPW 35 SPW H8B H8B H 0 1 N N N 22.431 11.492 22.302 ? ? ? H8B SPW 36 SPW H9A H9A H 0 1 N N N 25.016 12.103 20.828 ? ? ? H9A SPW 37 SPW H9B H9B H 0 1 N N N 24.734 10.682 21.827 ? ? ? H9B SPW 38 SPW H111 1H11 H 0 0 N N N 25.657 10.226 19.309 ? ? ? H111 SPW 39 SPW H112 2H11 H 0 0 N N N 24.831 11.437 18.321 ? ? ? H112 SPW 40 SPW H121 1H12 H 0 0 N N N 23.323 9.664 17.433 ? ? ? H121 SPW 41 SPW H122 2H12 H 0 0 N N N 24.156 8.467 18.443 ? ? ? H122 SPW 42 SPW H131 1H13 H 0 0 N N N 26.267 8.913 17.260 ? ? ? H131 SPW 43 SPW H132 2H13 H 0 0 N N N 25.476 10.127 16.253 ? ? ? H132 SPW 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 SPW N1 C2 SING N N 1 SPW N1 D1A SING N N 2 SPW N1 D1B SING N N 3 SPW N1 D1C SING N N 4 SPW C2 C3 SING N N 5 SPW C2 H2A SING N N 6 SPW C2 H2B SING N N 7 SPW C3 C4 SING N N 8 SPW C3 H3A SING N N 9 SPW C3 H3B SING N N 10 SPW C4 N5 SING N N 11 SPW C4 H4A SING N N 12 SPW C4 H4B SING N N 13 SPW N5 C6 SING N N 14 SPW N5 D5A SING N N 15 SPW N5 D5B SING N N 16 SPW C6 C7 SING N N 17 SPW C6 H6A SING N N 18 SPW C6 H6B SING N N 19 SPW C7 C8 SING N N 20 SPW C7 H7A SING N N 21 SPW C7 H7B SING N N 22 SPW C8 C9 SING N N 23 SPW C8 H8A SING N N 24 SPW C8 H8B SING N N 25 SPW C9 N10 SING N N 26 SPW C9 H9A SING N N 27 SPW C9 H9B SING N N 28 SPW N10 C11 SING N N 29 SPW N10 DXT SING N N 30 SPW N10 DXU SING N N 31 SPW C11 C12 SING N N 32 SPW C11 H111 SING N N 33 SPW C11 H112 SING N N 34 SPW C12 C13 SING N N 35 SPW C12 H121 SING N N 36 SPW C12 H122 SING N N 37 SPW C13 N14 SING N N 38 SPW C13 H131 SING N N 39 SPW C13 H132 SING N N 40 SPW N14 DXX SING N N 41 SPW N14 DXY SING N N 42 SPW N14 DXZ 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 SPW SMILES ACDLabs 12.01 "[2H][N+]([2H])(CCC[N+]([2H])([2H])[2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]" SPW InChI InChI 1.03 "InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4/i/hD10" SPW InChIKey InChI 1.03 PFNFFQXMRSDOHW-NLAGYVBISA-R SPW SMILES_CANONICAL CACTVS 3.370 "[N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]" SPW SMILES CACTVS 3.370 "[N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]" SPW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[2H][N+]([2H])([2H])CCC[N+]([2H])([2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]" SPW SMILES "OpenEye OEToolkits" 1.7.2 "[2H][N+]([2H])([2H])CCC[N+]([2H])([2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]" # # 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 SPW "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-bis[3-(~2~H_3_)ammoniopropyl]butane-1,4-(~2~H_4_)diaminium" SPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "trideuterio-[3-[dideuterio-[4-[dideuterio-[3-(trideuterioazaniumyl)propyl]azaniumyl]butyl]azaniumyl]propyl]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 SPW "Create component" 2004-02-13 RCSB SPW "Modify name" 2011-06-07 RCSB SPW "Modify descriptor" 2011-06-07 RCSB SPW "Modify identifier" 2011-06-07 RCSB SPW "Modify name" 2011-06-08 RCSB SPW "Modify descriptor" 2011-06-08 RCSB SPW "Modify identifier" 2011-06-08 RCSB SPW "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SPW _pdbx_chem_comp_synonyms.name "SPERMINE (FULLY DEUTERATED FORM)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##