data_AEM
# 
_chem_comp.id                                    AEM 
_chem_comp.name                                  "2-AMINOETHANIMIDIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-25 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        58.082 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AEM 
_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        1GMY 
_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 
AEM C1   C1   C 0 1 N N N 30.310 37.450 38.298 -0.061 -0.445 -0.689 C1   AEM 1  
AEM N1   N1   N 0 1 N N N 30.247 38.007 39.426 -0.099 0.316  -1.716 N1   AEM 2  
AEM C2   C2   C 0 1 N N N 31.625 36.898 37.767 0.596  0.030  0.579  C2   AEM 3  
AEM N2   N2   N 0 1 N N N 31.605 36.569 36.333 -0.387 0.033  1.670  N2   AEM 4  
AEM HA   HA   H 0 1 N N N 29.397 37.361 37.685 -0.501 -1.431 -0.732 HA   AEM 5  
AEM H1   H1   H 0 1 N N N 29.294 38.407 39.811 -0.523 0.009  -2.532 H1   AEM 6  
AEM H2C1 1H2C H 0 0 N N N 31.948 36.014 38.366 0.979  1.040  0.433  H2C1 AEM 7  
AEM H2C2 2H2C H 0 0 N N N 32.463 37.598 37.995 1.419  -0.636 0.834  H2C2 AEM 8  
AEM H2N1 1H2N H 0 0 N N N 32.486 36.199 35.977 0.095  0.357  2.495  H2N1 AEM 9  
AEM H2N2 2H2N H 0 0 N N N 31.310 37.377 35.785 -1.073 0.736  1.440  H2N2 AEM 10 
# 
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 
AEM C1 N1   DOUB N E 1 
AEM C1 C2   SING N N 2 
AEM C1 HA   SING N N 3 
AEM N1 H1   SING N N 4 
AEM C2 N2   SING N N 5 
AEM C2 H2C1 SING N N 6 
AEM C2 H2C2 SING N N 7 
AEM N2 H2N1 SING N N 8 
AEM N2 H2N2 SING N N 9 
# 
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 
AEM SMILES           ACDLabs              10.04 "[N@H]=CCN"                                
AEM SMILES_CANONICAL CACTVS               3.341 NCC=N                                      
AEM SMILES           CACTVS               3.341 NCC=N                                      
AEM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C/CN"                               
AEM SMILES           "OpenEye OEToolkits" 1.5.0 "[H]N=CCN"                                 
AEM InChI            InChI                1.03  InChI=1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2/b3-1+ 
AEM InChIKey         InChI                1.03  AXQVKDQRBAXYBP-HNQUOIGGSA-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 
AEM "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-2-iminoethanamine" 
AEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-iminoethanamine        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AEM "Create component"  2001-09-25 EBI  
AEM "Modify descriptor" 2011-06-04 RCSB 
#