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                   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                       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  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  
NEH  InChI             InChI                 1.03   "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3"  
NEH  InChIKey          InChI                 1.03   QUSNBJAOOMFDIB-UHFFFAOYSA-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
NEH  "SYSTEMATIC NAME"  ACDLabs               10.04  ethanamine  
NEH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  ethanamine  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NEH  "Create component"   2005-03-17  RCSB  
NEH  "Modify descriptor"  2011-06-04  RCSB  
##