data_13D
# 
_chem_comp.id                                    13D 
_chem_comp.name                                  1,3-DIAMINOPROPANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H10 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-04 
_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                        74.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     13D 
_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                  EBI 
# 
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 
13D CA   CA   C 0 1 N N N 17.221 17.031 22.912 1.249  0.513  -0.023 CA   13D 1  
13D CB   CB   C 0 1 N N N 16.580 16.436 21.645 0.000  -0.370 0.000  CB   13D 2  
13D CC   CC   C 0 1 N N N 15.087 16.767 21.572 -1.249 0.513  0.023  CC   13D 3  
13D ND   ND   N 0 1 N N N 14.677 16.871 20.160 -2.448 -0.335 0.045  ND   13D 4  
13D NAA  NAA  N 0 1 N N N 16.747 16.324 24.110 2.448  -0.335 -0.045 NAA  13D 5  
13D HAC1 1HAC H 0 0 N N N 16.939 18.091 22.989 1.265  1.142  0.867  HAC1 13D 6  
13D HAC2 2HAC H 0 0 N N N 18.314 16.931 22.844 1.233  1.142  -0.913 HAC2 13D 7  
13D HBC1 1HBC H 0 0 N N N 16.694 15.342 21.677 -0.016 -1.000 -0.890 HBC1 13D 8  
13D HBC2 2HBC H 0 0 N N N 17.082 16.856 20.761 0.016  -1.000 0.890  HBC2 13D 9  
13D HCC1 1HCC H 0 0 N N N 14.897 17.724 22.081 -1.233 1.142  0.913  HCC1 13D 10 
13D HCC2 2HCC H 0 0 N N N 14.510 15.970 22.064 -1.265 1.142  -0.867 HCC2 13D 11 
13D HDN1 1HDN H 0 0 N N N 15.053 17.709 19.765 -3.243 0.287  0.060  HDN1 13D 12 
13D HDN2 2HDN H 0 0 N N N 13.679 16.895 20.103 -2.476 -0.821 -0.839 HDN2 13D 13 
13D HAA1 1HAA H 0 0 N N N 17.412 16.436 24.848 3.243  0.287  -0.060 HAA1 13D 14 
13D HAA2 2HAA H 0 0 N N N 16.639 15.352 23.903 2.476  -0.821 0.839  HAA2 13D 15 
# 
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 
13D CA  CB   SING N N 1  
13D CA  NAA  SING N N 2  
13D CA  HAC1 SING N N 3  
13D CA  HAC2 SING N N 4  
13D CB  CC   SING N N 5  
13D CB  HBC1 SING N N 6  
13D CB  HBC2 SING N N 7  
13D CC  ND   SING N N 8  
13D CC  HCC1 SING N N 9  
13D CC  HCC2 SING N N 10 
13D ND  HDN1 SING N N 11 
13D ND  HDN2 SING N N 12 
13D NAA HAA1 SING N N 13 
13D NAA HAA2 SING N N 14 
# 
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 
13D SMILES           ACDLabs              10.04 NCCCN                             
13D InChI            InChI                1.02b InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2 
13D InChIKey         InChI                1.02b XFNJVJPLKCPIBV-UHFFFAOYAG         
13D SMILES_CANONICAL CACTVS               3.341 NCCCN                             
13D SMILES           CACTVS               3.341 NCCCN                             
13D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CN)CN                           
13D SMILES           "OpenEye OEToolkits" 1.5.0 C(CN)CN                           
# 
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 
13D "SYSTEMATIC NAME" ACDLabs              10.04 propane-1,3-diamine 
13D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propane-1,3-diamine 
# 
