data_NEH
# 
_chem_comp.id                                    NEH 
_chem_comp.name                                  ETHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H7 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-17 
_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                        45.084 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NEH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YY2 
_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 
NEH N   N   N 0 1 N N N -2.004 -3.030 -2.213 2.315  -1.236 0.590  N   NEH 1  
NEH CA  CA  C 0 1 N N N -1.908 -4.094 -1.218 1.211  -0.976 1.472  CA  NEH 2  
NEH CB  CB  C 0 1 N N N -1.713 -5.473 -1.858 0.408  0.187  0.999  CB  NEH 3  
NEH H   H   H 0 1 N N N -2.738 -3.227 -2.894 2.664  -0.493 0.005  H   NEH 4  
NEH HA2 2HA H 0 1 N N N -2.851 -4.114 -0.652 0.594  -1.879 1.509  HA2 NEH 5  
NEH HA3 3HA H 0 1 N N N -1.047 -3.886 -0.566 1.618  -0.787 2.469  HA3 NEH 6  
NEH HB1 1HB H 0 1 N N N -2.557 -6.125 -1.589 1.015  1.098  0.977  HB1 NEH 7  
NEH HB2 2HB H 0 1 N N N -0.775 -5.917 -1.493 0.000  0.000  -0.000 HB2 NEH 8  
NEH HB3 3HB H 0 1 N N N -1.666 -5.367 -2.952 -0.434 0.359  1.682  HB3 NEH 9  
NEH HN1 HN1 H 0 1 N N N -2.215 -2.170 -1.748 2.592  -2.190 0.416  HN1 NEH 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 
NEH N   CA  SING N N 1 
NEH N   H   SING N N 2 
NEH CA  CB  SING N N 3 
NEH CA  HA2 SING N N 4 
NEH CA  HA3 SING N N 5 
NEH CB  HB1 SING N N 6 
NEH CB  HB2 SING N N 7 
NEH CB  HB3 SING N N 8 
NEH HN1 N   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 
NEH SMILES           ACDLabs              10.04 NCC                             
NEH InChI            InChI                1.02b InChI=1/C2H7N/c1-2-3/h2-3H2,1H3 
NEH InChIKey         InChI                1.02b QUSNBJAOOMFDIB-UHFFFAOYAL       
NEH SMILES_CANONICAL CACTVS               3.341 CCN                             
NEH SMILES           CACTVS               3.341 CCN                             
NEH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN                             
NEH SMILES           "OpenEye OEToolkits" 1.5.0 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 
NEH "SYSTEMATIC NAME" ACDLabs              10.04 ethanamine 
NEH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethanamine 
# 
