data_SPK
# 
_chem_comp.id                                    SPK 
_chem_comp.name                                  "SPERMINE (FULLY PROTONATED FORM)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C10 H30 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    4 
_chem_comp.pdbx_initial_date                     2001-12-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        206.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SPK 
_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        1KGK 
_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 
SPK N1   N1   N 1 1 N N N -9.338  5.195  9.313  -7.975 0.306  0.000  N1   SPK 1  
SPK C2   C2   C 0 1 N N N -8.324  4.519  10.217 -6.765 -0.527 0.000  C2   SPK 2  
SPK C3   C3   C 0 1 N N N -8.452  4.885  11.644 -5.527 0.372  0.000  C3   SPK 3  
SPK C4   C4   C 0 1 N N N -7.718  4.019  12.623 -4.267 -0.496 0.000  C4   SPK 4  
SPK N5   N5   N 1 1 N N N -6.306  3.713  12.303 -3.078 0.368  0.000  N5   SPK 5  
SPK C6   C6   C 0 1 N N N -5.659  2.964  13.389 -1.868 -0.465 0.000  C6   SPK 6  
SPK C7   C7   C 0 1 N N N -4.319  2.413  12.964 -0.630 0.434  0.000  C7   SPK 7  
SPK C8   C8   C 0 1 N N N -3.624  1.598  14.016 0.630  -0.434 0.000  C8   SPK 8  
SPK C9   C9   C 0 1 N N N -2.451  0.817  13.450 1.868  0.465  0.000  C9   SPK 9  
SPK N10  N10  N 1 1 N N N -1.710  0.110  14.542 3.078  -0.368 0.000  N10  SPK 10 
SPK C11  C11  C 0 1 N N N -0.697  -0.852 14.014 4.267  0.496  0.000  C11  SPK 11 
SPK C12  C12  C 0 1 N N N 0.097   -1.504 15.112 5.527  -0.372 0.000  C12  SPK 12 
SPK C13  C13  C 0 1 N N N 1.224   -2.370 14.631 6.765  0.527  0.000  C13  SPK 13 
SPK N14  N14  N 1 1 N N N 0.794   -3.631 13.930 7.975  -0.306 0.000  N14  SPK 14 
SPK H1A  H1A  H 0 1 N N N -9.307  4.826  8.504  -7.982 0.888  -0.824 H1A  SPK 15 
SPK H1B  H1B  H 0 1 N N N -9.147  6.063  9.250  -7.982 0.888  0.824  H1B  SPK 16 
SPK H1C  H1C  H 0 1 N N N -10.153 5.095  9.654  -8.792 -0.287 0.000  H1C  SPK 17 
SPK H2A  H2A  H 0 1 N N N -8.423  3.558  10.131 -6.757 -1.156 0.890  H2A  SPK 18 
SPK H2B  H2B  H 0 1 N N N -7.433  4.751  9.914  -6.757 -1.156 -0.890 H2B  SPK 19 
SPK H3A  H3A  H 0 1 N N N -9.394  4.873  11.876 -5.535 1.001  -0.890 H3A  SPK 20 
SPK H3B  H3B  H 0 1 N N N -8.139  5.797  11.751 -5.535 1.001  0.890  H3B  SPK 21 
SPK H4A  H4A  H 0 1 N N N -7.745  4.453  13.490 -4.259 -1.125 0.890  H4A  SPK 22 
SPK H4B  H4B  H 0 1 N N N -8.198  3.180  12.705 -4.259 -1.125 -0.890 H4B  SPK 23 
SPK H5A  H5A  H 0 1 N N N -6.270  3.229  11.545 -3.086 0.950  -0.824 H5A  SPK 24 
SPK H5B  H5B  H 0 1 N N N -5.859  4.482  12.163 -3.086 0.950  0.824  H5B  SPK 25 
SPK H6A  H6A  H 0 1 N N N -6.235  2.233  13.662 -1.860 -1.095 0.890  H6A  SPK 26 
SPK H6B  H6B  H 0 1 N N N -5.537  3.549  14.153 -1.860 -1.095 -0.890 H6B  SPK 27 
SPK H7A  H7A  H 0 1 N N N -4.446  1.860  12.177 -0.638 1.063  -0.890 H7A  SPK 28 
SPK H7B  H7B  H 0 1 N N N -3.744  3.152  12.714 -0.638 1.063  0.890  H7B  SPK 29 
SPK H8A  H8A  H 0 1 N N N -4.258  0.979  14.411 0.638  -1.063 0.890  H8A  SPK 30 
SPK H8B  H8B  H 0 1 N N N -3.306  2.187  14.718 0.638  -1.063 -0.890 H8B  SPK 31 
SPK H9A  H9A  H 0 1 N N N -2.774  0.169  12.805 1.860  1.095  -0.890 H9A  SPK 32 
SPK H9B  H9B  H 0 1 N N N -1.850  1.424  12.991 1.860  1.095  0.890  H9B  SPK 33 
SPK H101 1H10 H 0 0 N N N -2.299  -0.335 15.056 3.086  -0.950 0.824  H101 SPK 34 
SPK H102 2H10 H 0 0 N N N -1.296  0.719  15.059 3.086  -0.950 -0.824 H102 SPK 35 
SPK H111 1H11 H 0 0 N N N -0.091  -0.382 13.420 4.259  1.125  -0.890 H111 SPK 36 
SPK H112 2H11 H 0 0 N N N -1.148  -1.538 13.498 4.259  1.125  0.890  H112 SPK 37 
SPK H121 1H12 H 0 0 N N N 0.460   -0.811 15.685 5.535  -1.001 0.890  H121 SPK 38 
SPK H122 2H12 H 0 0 N N N -0.503  -2.045 15.649 5.535  -1.001 -0.890 H122 SPK 39 
SPK H131 1H13 H 0 0 N N N 1.775   -2.611 15.392 6.757  1.156  -0.890 H131 SPK 40 
SPK H132 2H13 H 0 0 N N N 1.775   -1.851 14.024 6.757  1.156  0.890  H132 SPK 41 
SPK H141 1H14 H 0 0 N N N 1.513   -4.084 13.666 7.982  -0.888 0.824  H141 SPK 42 
SPK H142 2H14 H 0 0 N N N 0.298   -3.422 13.221 7.982  -0.888 -0.824 H142 SPK 43 
SPK H143 3H14 H 0 0 N N N 0.316   -4.132 14.489 8.792  0.287  0.000  H143 SPK 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 
SPK N1  C2   SING N N 1  
SPK N1  H1A  SING N N 2  
SPK N1  H1B  SING N N 3  
SPK N1  H1C  SING N N 4  
SPK C2  C3   SING N N 5  
SPK C2  H2A  SING N N 6  
SPK C2  H2B  SING N N 7  
SPK C3  C4   SING N N 8  
SPK C3  H3A  SING N N 9  
SPK C3  H3B  SING N N 10 
SPK C4  N5   SING N N 11 
SPK C4  H4A  SING N N 12 
SPK C4  H4B  SING N N 13 
SPK N5  C6   SING N N 14 
SPK N5  H5A  SING N N 15 
SPK N5  H5B  SING N N 16 
SPK C6  C7   SING N N 17 
SPK C6  H6A  SING N N 18 
SPK C6  H6B  SING N N 19 
SPK C7  C8   SING N N 20 
SPK C7  H7A  SING N N 21 
SPK C7  H7B  SING N N 22 
SPK C8  C9   SING N N 23 
SPK C8  H8A  SING N N 24 
SPK C8  H8B  SING N N 25 
SPK C9  N10  SING N N 26 
SPK C9  H9A  SING N N 27 
SPK C9  H9B  SING N N 28 
SPK N10 C11  SING N N 29 
SPK N10 H101 SING N N 30 
SPK N10 H102 SING N N 31 
SPK C11 C12  SING N N 32 
SPK C11 H111 SING N N 33 
SPK C11 H112 SING N N 34 
SPK C12 C13  SING N N 35 
SPK C12 H121 SING N N 36 
SPK C12 H122 SING N N 37 
SPK C13 N14  SING N N 38 
SPK C13 H131 SING N N 39 
SPK C13 H132 SING N N 40 
SPK N14 H141 SING N N 41 
SPK N14 H142 SING N N 42 
SPK N14 H143 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 
SPK SMILES           ACDLabs              10.04 C(CCC[NH2+]CCC[NH3+])[NH2+]CCC[NH3+]                                                        
SPK 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/fC10H30N4/h11-14H/q+4 
SPK InChIKey         InChI                1.02b PFNFFQXMRSDOHW-XGPXCZTLCA                                                                   
SPK SMILES_CANONICAL CACTVS               3.341 [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]                                                          
SPK SMILES           CACTVS               3.341 [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]                                                          
SPK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]                                                        
SPK 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 
SPK "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-bis(3-ammoniopropyl)butane-1,4-diaminium"               
SPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylazanium 
# 
