data_EDN
# 
_chem_comp.id                                    EDN 
_chem_comp.name                                  ETHANE-1,2-DIAMINE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C2 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ETHYLENEDIAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-11-15 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        60.098 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EDN 
_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        2XY5 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
EDN NAA  NAA  N 0 1 N N N Y Y Y 27.226 18.117 19.691 1.861  -0.167 -0.026 NAA  EDN 1  
EDN CAB  CAB  C 0 1 N N N Y N N 26.235 18.622 20.648 0.562  0.519  -0.026 CAB  EDN 2  
EDN CAC  CAC  C 0 1 N N N Y N N 26.658 18.129 22.009 -0.562 -0.519 -0.026 CAC  EDN 3  
EDN NAD  NAD  N 0 1 N N N Y Y Y 27.884 17.349 21.828 -1.861 0.167  -0.026 NAD  EDN 4  
EDN HAA1 HAA1 H 0 0 N N N Y Y Y 26.797 18.002 18.795 2.621  0.497  -0.026 HAA1 EDN 5  
EDN HAA2 HAA2 H 0 0 N Y N Y Y Y 27.981 18.769 19.618 1.935  -0.801 0.755  HAA2 EDN 6  
EDN HAB1 HAB1 H 0 0 N N N Y N N 26.209 19.722 20.629 0.481  1.143  0.864  HAB1 EDN 7  
EDN HAB2 HAB2 H 0 0 N N N Y N N 25.225 18.266 20.395 0.481  1.143  -0.916 HAB2 EDN 8  
EDN HAC1 HAC1 H 0 0 N N N Y N N 26.845 18.980 22.680 -0.481 -1.143 -0.916 HAC1 EDN 9  
EDN HAC2 HAC2 H 0 0 N N N Y N N 25.868 17.511 22.461 -0.481 -1.143 0.864  HAC2 EDN 10 
EDN HAD1 HAD1 H 0 0 N N N Y Y Y 28.026 17.171 20.854 -2.621 -0.497 -0.026 HAD1 EDN 11 
EDN HAD2 HAD2 H 0 0 N Y N Y Y Y 28.662 17.863 22.190 -1.935 0.801  0.755  HAD2 EDN 12 
# 
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 
EDN NAA CAB  SING N N 1  
EDN CAB CAC  SING N N 2  
EDN CAC NAD  SING N N 3  
EDN NAA HAA1 SING N N 4  
EDN NAA HAA2 SING N N 5  
EDN CAB HAB1 SING N N 6  
EDN CAB HAB2 SING N N 7  
EDN CAC HAC1 SING N N 8  
EDN CAC HAC2 SING N N 9  
EDN NAD HAD1 SING N N 10 
EDN NAD HAD2 SING N N 11 
# 
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 
EDN SMILES_CANONICAL CACTVS               3.352 NCCN                            
EDN SMILES           CACTVS               3.352 NCCN                            
EDN SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C(CN)N"                        
EDN SMILES           "OpenEye OEToolkits" 1.6.1 "C(CN)N"                        
EDN InChI            InChI                1.03  InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 
EDN InChIKey         InChI                1.03  PIICEJLVQHRZGT-UHFFFAOYSA-N     
# 
_pdbx_chem_comp_identifier.comp_id           EDN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.6.1 
_pdbx_chem_comp_identifier.identifier        ethane-1,2-diamine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EDN "Create component"  2010-11-15 EBI  
EDN "Modify descriptor" 2011-06-04 RCSB 
EDN "Modify synonyms"   2021-03-01 PDBE 
EDN "Modify backbone"   2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      EDN 
_pdbx_chem_comp_synonyms.name         ETHYLENEDIAMINE 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
#