data_PAW
# 
_chem_comp.id                                    PAW 
_chem_comp.name                                  "N-(2-AMINOETHYL)-N'-{2-[(2-AMINOETHYL)AMINO]ETHYL}ETHANE-1,2-DIAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H23 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N1-{2-[2-(2-AMINO-ETHYLAMINO)-ETHYLAMINO]-ETHYL}-ETHANE-1,2-DIAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        189.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PAW 
_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        ? 
_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 
PAW N1   N1   N 0 1 N N N 2.997  31.730 19.616 -1.720 1.890 -0.856 N1   PAW 1  
PAW C2   C2   C 0 1 N N N 3.626  32.896 20.162 -0.340 2.042 -0.482 C2   PAW 2  
PAW C3   C3   C 0 1 N N N 3.547  33.173 21.545 -0.147 2.007 1.025  C3   PAW 3  
PAW C5   C5   C 0 1 N N N 5.053  33.856 23.522 1.407  2.156 2.849  C5   PAW 4  
PAW C6   C6   C 0 1 N N N 5.530  33.154 24.692 2.867  2.271 3.252  C6   PAW 5  
PAW N4   N4   N 0 1 N N N 4.831  33.217 22.252 1.232  2.180 1.396  N4   PAW 6  
PAW N7   N7   N 0 1 N N N 4.887  33.074 26.005 3.036  2.226 4.680  N7   PAW 7  
PAW C8   C8   C 0 1 N N N 4.376  34.261 26.592 4.446  2.328 5.059  C8   PAW 8  
PAW C9   C9   C 0 1 N N N 2.980  34.476 26.326 4.638  2.244 6.564  C9   PAW 9  
PAW N10  N10  N 0 1 N N N 2.304  35.735 26.459 6.021  2.364 6.942  N10  PAW 10 
PAW C11  C11  C 0 1 N N N 0.928  35.615 25.860 6.185  2.346 8.396  C11  PAW 11 
PAW C12  C12  C 0 1 N N N 0.100  36.836 25.695 7.646  2.436 8.804  C12  PAW 12 
PAW N13  N13  N 0 1 N N N -1.364 36.676 25.864 7.814  2.398 10.232 N13  PAW 13 
PAW HN11 1HN1 H 0 0 N N N 2.850  31.858 18.635 -2.150 2.588 -1.442 HN11 PAW 14 
PAW HN12 2HN1 H 0 0 N N N 3.584  30.934 19.764 -2.288 1.213 -0.372 HN12 PAW 15 
PAW H21  1H2  H 0 1 N N N 4.698  32.796 19.935 0.223  1.242 -0.974 H21  PAW 16 
PAW H22  2H2  H 0 1 N N N 3.066  33.725 19.704 -0.002 3.003 -0.882 H22  PAW 17 
PAW H31  1H3  H 0 1 N N N 3.072  34.158 21.659 -0.711 2.818 1.498  H31  PAW 18 
PAW H32  2H3  H 0 1 N N N 2.979  32.344 21.992 -0.485 1.056 1.449  H32  PAW 19 
PAW H51  1H5  H 0 1 N N N 5.809  34.630 23.325 0.812  2.976 3.264  H51  PAW 20 
PAW H52  2H5  H 0 1 N N N 4.029  34.124 23.822 0.991  1.208 3.206  H52  PAW 21 
PAW H61  1H6  H 0 1 N N N 5.591  32.106 24.364 3.442  1.439 2.834  H61  PAW 22 
PAW H62  2H6  H 0 1 N N N 6.394  33.786 24.947 3.306  3.209 2.898  H62  PAW 23 
PAW HN4  HN4  H 0 1 N N N 5.065  32.258 22.409 1.804  1.432 0.990  HN4  PAW 24 
PAW HN7  HN7  H 0 1 N N N 4.111  32.452 25.903 2.527  3.000 5.121  HN7  PAW 25 
PAW H81  1H8  H 0 1 N N N 4.510  34.190 27.681 4.812  3.289 4.683  H81  PAW 26 
PAW H82  2H8  H 0 1 N N N 4.926  35.106 26.151 4.984  1.526 4.543  H82  PAW 27 
PAW H91  1H9  H 0 1 N N N 2.458  33.805 27.024 4.272  1.293 6.961  H91  PAW 28 
PAW H92  2H9  H 0 1 N N N 2.950  34.335 25.235 4.099  3.059 7.057  H92  PAW 29 
PAW HN10 HN10 H 0 0 N N N 2.819  36.446 25.980 6.411  3.243 6.583  HN10 PAW 30 
PAW H111 1H11 H 0 0 N N N 0.360  34.943 26.521 5.748  1.411 8.757  H111 PAW 31 
PAW H112 2H11 H 0 0 N N N 1.113  35.277 24.830 5.605  3.181 8.803  H112 PAW 32 
PAW H121 1H12 H 0 0 N N N 0.436  37.560 26.452 8.105  3.363 8.446  H121 PAW 33 
PAW H122 2H12 H 0 0 N N N 0.242  37.148 24.650 8.204  1.589 8.393  H122 PAW 34 
PAW H131 1H13 H 0 0 N N N -1.586 36.640 26.838 8.736  2.263 10.615 H131 PAW 35 
PAW H132 2H13 H 0 0 N N N -1.835 37.452 25.444 7.001  2.302 10.820 H132 PAW 36 
# 
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 
PAW N1  C2   SING N N 1  
PAW N1  HN11 SING N N 2  
PAW N1  HN12 SING N N 3  
PAW C2  C3   SING N N 4  
PAW C2  H21  SING N N 5  
PAW C2  H22  SING N N 6  
PAW C3  N4   SING N N 7  
PAW C3  H31  SING N N 8  
PAW C3  H32  SING N N 9  
PAW C5  N4   SING N N 10 
PAW C5  C6   SING N N 11 
PAW C5  H51  SING N N 12 
PAW C5  H52  SING N N 13 
PAW C6  N7   SING N N 14 
PAW C6  H61  SING N N 15 
PAW C6  H62  SING N N 16 
PAW N4  HN4  SING N N 17 
PAW N7  C8   SING N N 18 
PAW N7  HN7  SING N N 19 
PAW C8  C9   SING N N 20 
PAW C8  H81  SING N N 21 
PAW C8  H82  SING N N 22 
PAW C9  N10  SING N N 23 
PAW C9  H91  SING N N 24 
PAW C9  H92  SING N N 25 
PAW N10 C11  SING N N 26 
PAW N10 HN10 SING N N 27 
PAW C11 C12  SING N N 28 
PAW C11 H111 SING N N 29 
PAW C11 H112 SING N N 30 
PAW C12 N13  SING N N 31 
PAW C12 H121 SING N N 32 
PAW C12 H122 SING N N 33 
PAW N13 H131 SING N N 34 
PAW N13 H132 SING N N 35 
# 
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 
PAW SMILES           ACDLabs              10.04 NCCNCCNCCNCCN                                                 
PAW InChI            InChI                1.02b InChI=1/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 
PAW InChIKey         InChI                1.02b FAGUFWYHJQFNRV-UHFFFAOYAH                                     
PAW SMILES_CANONICAL CACTVS               3.341 NCCNCCNCCNCCN                                                 
PAW SMILES           CACTVS               3.341 NCCNCCNCCNCCN                                                 
PAW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CNCCNCCNCCN)N                                               
PAW SMILES           "OpenEye OEToolkits" 1.5.0 C(CNCCNCCNCCN)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 
PAW "SYSTEMATIC NAME" ACDLabs              10.04 "N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine" 
PAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine         
# 
