data_SPZ
# 
_chem_comp.id                                    SPZ 
_chem_comp.name                                  "(3S,3'S)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H30 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;bis-(3S,3'S)-methyl spermine
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-19 
_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                        230.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SPZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3BNU 
_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 
SPZ N1B  N1B  N 0 1 N N N 32.792 13.950 116.122 -6.885 -1.033 1.054  N1B  SPZ 1  
SPZ C1C  C1C  C 0 1 N N S 33.248 13.797 114.732 -6.791 -0.218 -0.164 C1C  SPZ 2  
SPZ C1A  C1A  C 0 1 N N N 34.122 14.992 114.345 -7.997 0.720  -0.245 C1A  SPZ 3  
SPZ C1D  C1D  C 0 1 N N N 34.022 12.484 114.599 -5.504 0.609  -0.126 C1D  SPZ 4  
SPZ C1E  C1E  C 0 1 N N N 35.270 12.492 115.484 -4.295 -0.327 -0.171 C1E  SPZ 5  
SPZ N1F  N1F  N 0 1 N N N 35.911 11.169 115.461 -3.059 0.466  -0.134 N1F  SPZ 6  
SPZ C1G  C1G  C 0 1 N N N 35.080 10.210 116.203 -1.875 -0.402 -0.175 C1G  SPZ 7  
SPZ C1H  C1H  C 0 1 N N N 35.607 8.789  115.989 -0.610 0.459  -0.136 C1H  SPZ 8  
SPZ C1I  C1I  C 0 1 N N N 35.648 8.447  114.498 0.623  -0.445 -0.179 C1I  SPZ 9  
SPZ C1J  C1J  C 0 1 N N N 35.942 6.962  114.282 1.888  0.415  -0.139 C1J  SPZ 10 
SPZ N1K  N1K  N 0 1 N N N 37.234 6.603  114.886 3.072  -0.452 -0.181 N1K  SPZ 11 
SPZ C1L  C1L  C 0 1 N N N 38.341 6.993  114.002 4.308  0.341  -0.144 C1L  SPZ 12 
SPZ C1M  C1M  C 0 1 N N N 38.249 6.237  112.675 5.517  -0.595 -0.189 C1M  SPZ 13 
SPZ C1N  C1N  C 0 1 N N S 38.266 4.720  112.874 6.804  0.231  -0.150 C1N  SPZ 14 
SPZ C1P  C1P  C 0 1 N N N 38.394 3.988  111.537 8.010  -0.695 -0.320 C1P  SPZ 15 
SPZ N1O  N1O  N 0 1 N N N 37.029 4.296  113.546 6.900  0.929  1.139  N1O  SPZ 16 
SPZ HN1B HN1B H 0 0 N N N 33.584 13.985 116.731 -6.834 -0.456 1.880  HN1B SPZ 17 
SPZ HN1A HN1A H 0 0 N N N 32.267 14.797 116.209 -7.728 -1.588 1.053  HN1A SPZ 18 
SPZ H1C  H1C  H 0 1 N N N 32.385 13.767 114.051 -6.778 -0.870 -1.037 H1C  SPZ 19 
SPZ H1A  H1A  H 0 1 N N N 34.332 15.598 115.239 -8.010 1.372  0.628  H1A  SPZ 20 
SPZ H1AA H1AA H 0 0 N N N 35.069 14.630 113.917 -7.927 1.325  -1.150 H1AA SPZ 21 
SPZ H1AB H1AB H 0 0 N N N 33.594 15.607 113.601 -8.914 0.131  -0.273 H1AB SPZ 22 
SPZ H1D  H1D  H 0 1 N N N 33.371 11.652 114.906 -5.477 1.279  -0.986 H1D  SPZ 23 
SPZ H1DA H1DA H 0 0 N N N 34.335 12.365 113.551 -5.476 1.195  0.792  H1DA SPZ 24 
SPZ H1E  H1E  H 0 1 N N N 35.978 13.245 115.108 -4.322 -0.997 0.689  H1E  SPZ 25 
SPZ H1EA H1EA H 0 0 N N N 34.979 12.735 116.517 -4.323 -0.914 -1.089 H1EA SPZ 26 
SPZ HN1F HN1F H 0 0 N N N 36.009 10.862 114.514 -3.040 1.140  -0.885 HN1F SPZ 27 
SPZ H1G  H1G  H 0 1 N N N 35.113 10.453 117.275 -1.885 -1.072 0.684  H1G  SPZ 28 
SPZ H1GA H1GA H 0 0 N N N 34.044 10.271 115.839 -1.886 -0.989 -1.094 H1GA SPZ 29 
SPZ H1H  H1H  H 0 1 N N N 36.624 8.717  116.403 -0.600 1.129  -0.995 H1H  SPZ 30 
SPZ H1HA H1HA H 0 0 N N N 34.935 8.081  116.497 -0.599 1.046  0.783  H1HA SPZ 31 
SPZ H1I  H1I  H 0 1 N N N 34.672 8.687  114.050 0.613  -1.115 0.681  H1I  SPZ 32 
SPZ H1IA H1IA H 0 0 N N N 36.449 9.035  114.026 0.612  -1.032 -1.097 H1IA SPZ 33 
SPZ H1J  H1J  H 0 1 N N N 35.146 6.364  114.750 1.898  1.086  -0.999 H1J  SPZ 34 
SPZ H1JA H1JA H 0 0 N N N 35.983 6.759  113.202 1.899  1.002  0.779  H1JA SPZ 35 
SPZ HN1K HN1K H 0 0 N N N 37.330 7.078  115.761 3.053  -1.126 0.570  HN1K SPZ 36 
SPZ H1L  H1L  H 0 1 N N N 38.286 8.074  113.808 4.335  1.011  -1.004 H1L  SPZ 37 
SPZ H1LA H1LA H 0 0 N N N 39.295 6.746  114.491 4.336  0.928  0.774  H1LA SPZ 38 
SPZ H1M  H1M  H 0 1 N N N 37.308 6.515  112.177 5.490  -1.265 0.671  H1M  SPZ 39 
SPZ H1MA H1MA H 0 0 N N N 39.124 6.510  112.067 5.489  -1.182 -1.107 H1MA SPZ 40 
SPZ H1N  H1N  H 0 1 N N N 39.138 4.465  113.494 6.790  0.962  -0.959 H1N  SPZ 41 
SPZ H1P  H1P  H 0 1 N N N 38.425 4.722  110.718 7.939  -1.212 -1.277 H1P  SPZ 42 
SPZ H1PA H1PA H 0 0 N N N 39.320 3.394  111.532 8.927  -0.106 -0.293 H1PA SPZ 43 
SPZ H1PB H1PB H 0 0 N N N 37.529 3.322  111.400 8.024  -1.426 0.488  H1PB SPZ 44 
SPZ HN1O HN1O H 0 0 N N N 37.198 4.200  114.527 6.149  1.594  1.247  HN1O SPZ 45 
SPZ HN1C HN1C H 0 0 N N N 36.317 4.982  113.396 6.914  0.273  1.905  HN1C SPZ 46 
# 
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 
SPZ N1B C1C  SING N N 1  
SPZ C1C C1A  SING N N 2  
SPZ C1C C1D  SING N N 3  
SPZ C1D C1E  SING N N 4  
SPZ C1E N1F  SING N N 5  
SPZ N1F C1G  SING N N 6  
SPZ C1G C1H  SING N N 7  
SPZ C1H C1I  SING N N 8  
SPZ C1I C1J  SING N N 9  
SPZ C1J N1K  SING N N 10 
SPZ N1K C1L  SING N N 11 
SPZ C1L C1M  SING N N 12 
SPZ C1M C1N  SING N N 13 
SPZ C1N C1P  SING N N 14 
SPZ C1N N1O  SING N N 15 
SPZ N1B HN1B SING N N 16 
SPZ N1B HN1A SING N N 17 
SPZ C1C H1C  SING N N 18 
SPZ C1A H1A  SING N N 19 
SPZ C1A H1AA SING N N 20 
SPZ C1A H1AB SING N N 21 
SPZ C1D H1D  SING N N 22 
SPZ C1D H1DA SING N N 23 
SPZ C1E H1E  SING N N 24 
SPZ C1E H1EA SING N N 25 
SPZ N1F HN1F SING N N 26 
SPZ C1G H1G  SING N N 27 
SPZ C1G H1GA SING N N 28 
SPZ C1H H1H  SING N N 29 
SPZ C1H H1HA SING N N 30 
SPZ C1I H1I  SING N N 31 
SPZ C1I H1IA SING N N 32 
SPZ C1J H1J  SING N N 33 
SPZ C1J H1JA SING N N 34 
SPZ N1K HN1K SING N N 35 
SPZ C1L H1L  SING N N 36 
SPZ C1L H1LA SING N N 37 
SPZ C1M H1M  SING N N 38 
SPZ C1M H1MA SING N N 39 
SPZ C1N H1N  SING N N 40 
SPZ C1P H1P  SING N N 41 
SPZ C1P H1PA SING N N 42 
SPZ C1P H1PB SING N N 43 
SPZ N1O HN1O SING N N 44 
SPZ N1O HN1C SING N N 45 
# 
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 
SPZ SMILES           ACDLabs              10.04 NC(CCNCCCCNCCC(N)C)C                                                                                     
SPZ InChI            InChI                1.02b InChI=1/C12H30N4/c1-11(13)5-9-15-7-3-4-8-16-10-6-12(2)14/h11-12,15-16H,3-10,13-14H2,1-2H3/t11-,12-/m0/s1 
SPZ InChIKey         InChI                1.02b LXKFTCVCBKNJNM-RYUDHWBXBC                                                                                
SPZ SMILES_CANONICAL CACTVS               3.341 C[C@H](N)CCNCCCCNCC[C@H](C)N                                                                             
SPZ SMILES           CACTVS               3.341 C[CH](N)CCNCCCCNCC[CH](C)N                                                                               
SPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](CCNCCCCNCC[C@H](C)N)N                                                                            
SPZ SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCNCCCCNCCC(C)N)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 
SPZ "SYSTEMATIC NAME" ACDLabs              10.04 "(3S,3'S)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine"    
SPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-N-[4-[[(3S)-3-aminobutyl]amino]butyl]butane-1,3-diamine 
# 
