data_16D
# 
_chem_comp.id                                    16D 
_chem_comp.name                                  HEXANE-1,6-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H16 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1,6-DIAMINOHEXANE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-18 
_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                        116.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     16D 
_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        1WOG 
_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 
16D N1   N1   N 0 1 N N N -25.603 22.070 40.797 -0.286 -0.015 4.332  N1   16D 1  
16D C1   C1   C 0 1 N N N -26.334 22.573 39.585 0.528  -0.015 3.109  C1   16D 2  
16D C2   C2   C 0 1 N N N -26.609 21.420 38.593 -0.389 -0.015 1.885  C2   16D 3  
16D C3   C3   C 0 1 N N N -27.097 20.184 39.281 0.458  -0.015 0.612  C3   16D 4  
16D C4   C4   C 0 1 N N N -27.918 19.295 38.435 -0.458 -0.015 -0.612 C4   16D 5  
16D C5   C5   C 0 1 N N N -28.314 18.164 39.264 0.389  -0.015 -1.885 C5   16D 6  
16D C6   C6   C 0 1 N N N -28.231 16.885 38.941 -0.528 -0.015 -3.109 C6   16D 7  
16D N2   N2   N 0 1 N N N -28.156 16.571 37.656 0.286  -0.015 -4.332 N2   16D 8  
16D HN11 1HN1 H 0 0 N N N -25.421 22.830 41.451 0.357  -0.015 5.109  HN11 16D 9  
16D HN12 2HN1 H 0 0 N N N -24.746 21.577 40.543 -0.771 0.869  4.357  HN12 16D 10 
16D H11  1H1  H 0 1 N N N -27.270 23.111 39.861 1.157  -0.905 3.092  H11  16D 11 
16D H12  2H1  H 0 1 N N N -25.792 23.416 39.097 1.157  0.874  3.092  H12  16D 12 
16D H21  1H2  H 0 1 N N N -27.313 21.739 37.790 -1.018 0.874  1.902  H21  16D 13 
16D H22  2H2  H 0 1 N N N -25.711 21.204 37.966 -1.018 -0.905 1.902  H22  16D 14 
16D H31  1H3  H 0 1 N N N -26.240 19.620 39.719 1.087  -0.905 0.594  H31  16D 15 
16D H32  2H3  H 0 1 N N N -27.648 20.450 40.212 1.088  0.874  0.594  H32  16D 16 
16D H41  1H4  H 0 1 N N N -28.783 19.816 37.962 -1.087 0.874  -0.594 H41  16D 17 
16D H42  2H4  H 0 1 N N N -27.404 18.989 37.493 -1.088 -0.905 -0.594 H42  16D 18 
16D H51  1H5  H 0 1 N N N -27.766 18.277 40.228 1.018  -0.905 -1.902 H51  16D 19 
16D H52  2H5  H 0 1 N N N -29.376 18.344 39.550 1.018  0.874  -1.902 H52  16D 20 
16D H61  1H6  H 0 1 N N N -27.368 16.427 39.479 -1.157 0.874  -3.092 H61  16D 21 
16D H62  2H6  H 0 1 N N N -29.084 16.335 39.402 -1.157 -0.905 -3.092 H62  16D 22 
16D HN21 1HN2 H 0 0 N N N -28.092 15.584 37.406 -0.357 -0.015 -5.109 HN21 16D 23 
16D HN22 2HN2 H 0 0 N N N -27.375 17.073 37.234 0.771  0.869  -4.357 HN22 16D 24 
# 
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 
16D N1 C1   SING N N 1  
16D N1 HN11 SING N N 2  
16D N1 HN12 SING N N 3  
16D C1 C2   SING N N 4  
16D C1 H11  SING N N 5  
16D C1 H12  SING N N 6  
16D C2 C3   SING N N 7  
16D C2 H21  SING N N 8  
16D C2 H22  SING N N 9  
16D C3 C4   SING N N 10 
16D C3 H31  SING N N 11 
16D C3 H32  SING N N 12 
16D C4 C5   SING N N 13 
16D C4 H41  SING N N 14 
16D C4 H42  SING N N 15 
16D C5 C6   SING N N 16 
16D C5 H51  SING N N 17 
16D C5 H52  SING N N 18 
16D C6 N2   SING N N 19 
16D C6 H61  SING N N 20 
16D C6 H62  SING N N 21 
16D N2 HN21 SING N N 22 
16D N2 HN22 SING N N 23 
# 
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 
16D SMILES           ACDLabs              10.04 NCCCCCCN                                
16D InChI            InChI                1.02b InChI=1/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 
16D InChIKey         InChI                1.02b NAQMVNRVTILPCV-UHFFFAOYAS               
16D SMILES_CANONICAL CACTVS               3.341 NCCCCCCN                                
16D SMILES           CACTVS               3.341 NCCCCCCN                                
16D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCN)CCN                              
16D SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCN)CCN                              
# 
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 
16D "SYSTEMATIC NAME" ACDLabs              10.04 hexane-1,6-diamine 
16D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hexane-1,6-diamine 
# 
