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                    2008-10-14 
_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              10.04 [2H][N+]([2H])(CCC[N+]([2H])([2H])[2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]                                      
SPW InChI            InChI                1.02b InChI=1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4/i/hD10/fC10H30N4/h11-14H/q+4/i11D3,12D3,13D2,14D2 
SPW InChIKey         InChI                1.02b PFNFFQXMRSDOHW-ZZSLOQAUGL                                                                                               
SPW SMILES_CANONICAL CACTVS               3.341 [N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]                                    
SPW SMILES           CACTVS               3.341 [N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]                                    
SPW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]                                                                                    
SPW SMILES           "OpenEye OEToolkits" 1.5.0 C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]                                                                                    
# 
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" Lexichem             1.1   3-[4-(3-azaniumylpropylammonio)butylammonio]propylazanium         
SPW "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-bis[3-(~2~H_3_)ammoniopropyl]butane-1,4-(~2~H_4_)diaminium" 
SPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylazanium     
# 
