data_XEJ
#

_chem_comp.id                                   XEJ
_chem_comp.name                                 "(3R)-3-aminobutanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H10 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-14
_chem_comp.pdbx_modified_date                   2021-06-18
_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                       102.135
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XEJ
_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       5S7K
_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
XEJ  C01   C1   C  0  1  N  N  N  -13.876  12.000  13.024  -2.471   0.823   0.212  C01   XEJ   1  
XEJ  C02   C2   C  0  1  N  N  R  -12.813  11.794  14.100  -1.192  -0.011   0.297  C02   XEJ   2  
XEJ  N03   N1   N  0  1  N  N  N  -11.627  12.563  13.767  -1.310  -1.181  -0.584  N03   XEJ   3  
XEJ  C04   C3   C  0  1  N  N  N  -13.316  12.199  15.484   0.002   0.839  -0.141  C04   XEJ   4  
XEJ  C05   C4   C  0  1  N  N  N  -14.596  11.463  15.873   1.276   0.058   0.059  C05   XEJ   5  
XEJ  N06   N2   N  0  1  N  N  N  -15.882  11.938  15.393   2.462   0.611  -0.261  N06   XEJ   6  
XEJ  O07   O1   O  0  1  N  N  N  -14.541  10.504  16.568   1.232  -1.067   0.509  O07   XEJ   7  
XEJ  H011  H1   H  0  0  N  N  N  -14.773  11.417  13.278  -3.322   0.218   0.524  H011  XEJ   8  
XEJ  H013  H2   H  0  0  N  N  N  -14.137  13.067  12.966  -2.383   1.691   0.865  H013  XEJ   9  
XEJ  H012  H3   H  0  0  N  N  N  -13.484  11.665  12.052  -2.620   1.156  -0.816  H012  XEJ  10  
XEJ  H021  H4   H  0  0  N  N  N  -12.555  10.725  14.128  -1.043  -0.344   1.325  H021  XEJ  11  
XEJ  H1    H5   H  0  1  N  N  N  -10.932  12.427  14.473  -2.052  -1.792  -0.276  H1    XEJ  12  
XEJ  H031  H6   H  0  0  N  N  N  -11.269  12.259  12.884  -1.449  -0.899  -1.543  H031  XEJ  13  
XEJ  H042  H8   H  0  0  N  N  N  -12.536  11.969  16.225  -0.103   1.097  -1.195  H042  XEJ  14  
XEJ  H041  H9   H  0  0  N  N  N  -13.515  13.281  15.485   0.037   1.751   0.455  H041  XEJ  15  
XEJ  H061  H10  H  0  0  N  N  N  -16.720  11.456  15.649   2.497   1.511  -0.621  H061  XEJ  16  
XEJ  H062  H11  H  0  0  N  N  N  -15.929  12.747  14.807   3.282   0.108  -0.132  H062  XEJ  17  
#   #
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
XEJ  C02  C01   SING  N  N   1  
XEJ  N03  C02   SING  N  N   2  
XEJ  C04  C02   SING  N  N   3  
XEJ  C05  C04   SING  N  N   4  
XEJ  N06  C05   SING  N  N   5  
XEJ  O07  C05   DOUB  N  N   6  
XEJ  C01  H011  SING  N  N   7  
XEJ  C01  H013  SING  N  N   8  
XEJ  C01  H012  SING  N  N   9  
XEJ  C02  H021  SING  N  N  10  
XEJ  N03  H1    SING  N  N  11  
XEJ  N03  H031  SING  N  N  12  
XEJ  C04  H042  SING  N  N  13  
XEJ  C04  H041  SING  N  N  14  
XEJ  N06  H061  SING  N  N  15  
XEJ  N06  H062  SING  N  N  16  
#   #
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
XEJ  SMILES            ACDLabs               12.01  "CC(N)CC(N)=O"  
XEJ  InChI             InChI                 1.03   "InChI=1S/C4H10N2O/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H2,6,7)/t3-/m1/s1"  
XEJ  InChIKey          InChI                 1.03   OTVXVVYHNZUDSN-GSVOUGTGSA-N  
XEJ  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](N)CC(N)=O"  
XEJ  SMILES            CACTVS                3.385  "C[CH](N)CC(N)=O"  
XEJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](CC(=O)N)N"  
XEJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(CC(=O)N)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
XEJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R)-3-aminobutanamide"  
XEJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{R})-3-azanylbutanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XEJ  "Create component"  2020-12-14  RCSB  
XEJ  "Initial release"   2021-06-23  RCSB  
##
