data_DIA
# 
_chem_comp.id                                    DIA 
_chem_comp.name                                  "OCTANE 1,8-DIAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H20 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1,8-DIAMINOOCTANE; OCTAMETHYLENEDIAMINE; 1,8-OCTANEDIAMINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-25 
_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                        144.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DIA 
_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        1H83 
_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 
DIA N1   N1   N 0 1 N N N 127.390 57.959 -5.459 -0.307 -0.012 5.578  N1   DIA 1  
DIA C1   C1   C 0 1 N N N 128.817 57.891 -5.805 0.518  -0.012 4.363  C1   DIA 2  
DIA C2   C2   C 0 1 N N N 129.296 59.191 -6.474 -0.386 -0.012 3.130  C2   DIA 3  
DIA C3   C3   C 0 1 N N N 130.804 59.147 -6.781 0.474  -0.012 1.865  C3   DIA 4  
DIA C4   C4   C 0 1 N N N 131.298 60.221 -7.771 -0.430 -0.012 0.632  C4   DIA 5  
DIA C5   C5   C 0 1 N N N 132.010 61.440 -7.162 0.430  -0.012 -0.632 C5   DIA 6  
DIA C6   C6   C 0 1 N N N 131.281 62.756 -7.485 -0.474 -0.012 -1.865 C6   DIA 7  
DIA C7   C7   C 0 1 N N N 131.254 63.773 -6.332 0.386  -0.012 -3.130 C7   DIA 8  
DIA C8   C8   C 0 1 N N N 131.847 65.139 -6.725 -0.518 -0.012 -4.363 C8   DIA 9  
DIA N8   N8   N 0 1 N N N 131.002 65.951 -7.610 0.307  -0.012 -5.578 N8   DIA 10 
DIA HN11 1HN1 H 0 0 N N N 127.072 57.097 -5.016 0.327  -0.012 6.361  HN11 DIA 11 
DIA HN12 2HN1 H 0 0 N N N 126.819 58.193 -6.271 -0.793 0.872  5.598  HN12 DIA 12 
DIA HC11 1HC1 H 0 0 N N N 129.042 57.000 -6.436 1.148  0.877  4.352  HC11 DIA 13 
DIA HC12 2HC1 H 0 0 N N N 129.441 57.635 -4.917 1.148  -0.902 4.352  HC12 DIA 14 
DIA HC21 1HC2 H 0 0 N N N 129.030 60.085 -5.863 -1.015 -0.902 3.141  HC21 DIA 15 
DIA HC22 2HC2 H 0 0 N N N 128.701 59.422 -7.388 -1.015 0.877  3.141  HC22 DIA 16 
DIA HC31 1HC3 H 0 0 N N N 131.095 58.131 -7.138 1.104  0.877  1.854  HC31 DIA 17 
DIA HC32 2HC3 H 0 0 N N N 131.391 59.196 -5.834 1.103  -0.902 1.854  HC32 DIA 18 
DIA HC41 1HC4 H 0 0 N N N 130.449 60.562 -8.409 -1.059 -0.902 0.643  HC41 DIA 19 
DIA HC42 2HC4 H 0 0 N N N 131.953 59.749 -8.540 -1.059 0.877  0.643  HC42 DIA 20 
DIA HC51 1HC5 H 0 0 N N N 133.079 61.482 -7.476 1.059  0.877  -0.643 HC51 DIA 21 
DIA HC52 2HC5 H 0 0 N N N 132.154 61.317 -6.063 1.059  -0.902 -0.643 HC52 DIA 22 
DIA HC61 1HC6 H 0 0 N N N 130.245 62.548 -7.842 -1.104 -0.902 -1.854 HC61 DIA 23 
DIA HC62 2HC6 H 0 0 N N N 131.711 63.222 -8.402 -1.103 0.877  -1.854 HC62 DIA 24 
DIA HC71 1HC7 H 0 0 N N N 131.761 63.364 -5.427 1.015  0.877  -3.141 HC71 DIA 25 
DIA HC72 2HC7 H 0 0 N N N 130.222 63.888 -5.926 1.015  -0.902 -3.141 HC72 DIA 26 
DIA HC81 1HC8 H 0 0 N N N 132.858 65.005 -7.175 -1.148 -0.902 -4.352 HC81 DIA 27 
DIA HC82 2HC8 H 0 0 N N N 132.116 65.719 -5.812 -1.148 0.877  -4.352 HC82 DIA 28 
DIA HN81 1HN8 H 0 0 N N N 131.395 66.856 -7.870 -0.327 -0.012 -6.361 HN81 DIA 29 
DIA HN82 2HN8 H 0 0 N N N 130.077 66.074 -7.198 0.793  0.872  -5.598 HN82 DIA 30 
# 
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 
DIA N1 C1   SING N N 1  
DIA N1 HN11 SING N N 2  
DIA N1 HN12 SING N N 3  
DIA C1 C2   SING N N 4  
DIA C1 HC11 SING N N 5  
DIA C1 HC12 SING N N 6  
DIA C2 C3   SING N N 7  
DIA C2 HC21 SING N N 8  
DIA C2 HC22 SING N N 9  
DIA C3 C4   SING N N 10 
DIA C3 HC31 SING N N 11 
DIA C3 HC32 SING N N 12 
DIA C4 C5   SING N N 13 
DIA C4 HC41 SING N N 14 
DIA C4 HC42 SING N N 15 
DIA C5 C6   SING N N 16 
DIA C5 HC51 SING N N 17 
DIA C5 HC52 SING N N 18 
DIA C6 C7   SING N N 19 
DIA C6 HC61 SING N N 20 
DIA C6 HC62 SING N N 21 
DIA C7 C8   SING N N 22 
DIA C7 HC71 SING N N 23 
DIA C7 HC72 SING N N 24 
DIA C8 N8   SING N N 25 
DIA C8 HC81 SING N N 26 
DIA C8 HC82 SING N N 27 
DIA N8 HN81 SING N N 28 
DIA N8 HN82 SING N N 29 
# 
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 
DIA SMILES           ACDLabs              10.04 NCCCCCCCCN                                    
DIA InChI            InChI                1.02b InChI=1/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2 
DIA InChIKey         InChI                1.02b PWGJDPKCLMLPJW-UHFFFAOYAN                     
DIA SMILES_CANONICAL CACTVS               3.341 NCCCCCCCCN                                    
DIA SMILES           CACTVS               3.341 NCCCCCCCCN                                    
DIA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCCN)CCCN                                  
DIA SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCCN)CCCN                                  
# 
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 
DIA "SYSTEMATIC NAME" ACDLabs              10.04 octane-1,8-diamine 
DIA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 octane-1,8-diamine 
# 
