data_XN7
#

_chem_comp.id                                   XN7
_chem_comp.name                                 "N,N~2~-bis(2-hydroxyethyl)glycinamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H14 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-22
_chem_comp.pdbx_modified_date                   2021-03-12
_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                       162.187
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XN7
_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       7KZ9
_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
XN7  C02  C1   C  0  1  N  N  N  -53.116  48.639  -20.824  -4.315  -0.179   0.271  C02  XN7   1  
XN7  C03  C2   C  0  1  N  N  N  -54.199  47.570  -20.879  -3.002  -0.962   0.328  C03  XN7   2  
XN7  C05  C3   C  0  1  N  N  N  -55.100  48.213  -18.815  -0.590  -0.746   0.308  C05  XN7   3  
XN7  C06  C4   C  0  1  N  N  N  -55.496  47.756  -17.424   0.544   0.243   0.232  C06  XN7   4  
XN7  C09  C5   C  0  1  N  N  N  -57.136  47.926  -15.518   2.922   0.771   0.189  C09  XN7   5  
XN7  C10  C6   C  0  1  N  N  N  -57.867  46.593  -15.574   4.256   0.023   0.243  C10  XN7   6  
XN7  N04  N1   N  0  1  N  N  N  -54.436  47.139  -19.521  -1.871  -0.028   0.256  N04  XN7   7  
XN7  N08  N2   N  0  1  N  N  N  -56.701  48.305  -16.849   1.820  -0.191   0.262  N08  XN7   8  
XN7  O01  O1   O  0  1  N  N  N  -53.743  49.888  -20.976  -4.433   0.461  -1.002  O01  XN7   9  
XN7  O07  O2   O  0  1  N  N  N  -54.839  46.946  -16.843   0.309   1.430   0.143  O07  XN7  10  
XN7  O11  O3   O  0  1  N  N  N  -59.014  46.738  -16.362   4.390  -0.797  -0.920  O11  XN7  11  
XN7  H1   H1   H  0  1  N  N  N  -52.392  48.481  -21.637  -5.152  -0.862   0.413  H1   XN7  12  
XN7  H2   H2   H  0  1  N  N  N  -52.595  48.596  -19.856  -4.323   0.575   1.058  H2   XN7  13  
XN7  H3   H3   H  0  1  N  N  N  -55.121  47.988  -21.309  -2.953  -1.521   1.262  H3   XN7  14  
XN7  H4   H4   H  0  1  N  N  N  -53.861  46.721  -21.491  -2.955  -1.655  -0.512  H4   XN7  15  
XN7  H5   H5   H  0  1  N  N  N  -54.418  49.072  -18.735  -0.527  -1.437  -0.533  H5   XN7  16  
XN7  H6   H6   H  0  1  N  N  N  -56.002  48.511  -19.370  -0.524  -1.303   1.242  H6   XN7  17  
XN7  H7   H7   H  0  1  N  N  N  -56.259  47.834  -14.860   2.859   1.462   1.029  H7   XN7  18  
XN7  H8   H8   H  0  1  N  N  N  -57.813  48.697  -15.122   2.856   1.328  -0.746  H8   XN7  19  
XN7  H9   H9   H  0  1  N  N  N  -58.154  46.286  -14.557   5.075   0.741   0.277  H9   XN7  20  
XN7  H10  H10  H  0  1  N  N  N  -57.210  45.830  -16.016   4.285  -0.604   1.134  H10  XN7  21  
XN7  H11  H11  H  0  1  N  N  N  -55.016  46.324  -19.521  -1.929   0.548  -0.571  H11  XN7  22  
XN7  H13  H13  H  0  1  N  N  N  -57.245  48.957  -17.377   2.007  -1.140   0.334  H13  XN7  23  
XN7  H14  H14  H  0  1  N  N  N  -53.089  50.577  -20.946  -5.244   0.977  -1.109  H14  XN7  24  
XN7  H15  H15  H  0  1  N  N  N  -59.477  45.910  -16.403   5.214  -1.302  -0.953  H15  XN7  25  
#   #
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
XN7  O01  C02  SING  N  N   1  
XN7  C03  C02  SING  N  N   2  
XN7  C03  N04  SING  N  N   3  
XN7  N04  C05  SING  N  N   4  
XN7  C05  C06  SING  N  N   5  
XN7  C06  N08  SING  N  N   6  
XN7  C06  O07  DOUB  N  N   7  
XN7  N08  C09  SING  N  N   8  
XN7  O11  C10  SING  N  N   9  
XN7  C10  C09  SING  N  N  10  
XN7  C02  H1   SING  N  N  11  
XN7  C02  H2   SING  N  N  12  
XN7  C03  H3   SING  N  N  13  
XN7  C03  H4   SING  N  N  14  
XN7  C05  H5   SING  N  N  15  
XN7  C05  H6   SING  N  N  16  
XN7  C09  H7   SING  N  N  17  
XN7  C09  H8   SING  N  N  18  
XN7  C10  H9   SING  N  N  19  
XN7  C10  H10  SING  N  N  20  
XN7  N04  H11  SING  N  N  21  
XN7  N08  H13  SING  N  N  22  
XN7  O01  H14  SING  N  N  23  
XN7  O11  H15  SING  N  N  24  
#   #
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
XN7  SMILES            ACDLabs               12.01  "C(CNCC(NCCO)=O)O"  
XN7  InChI             InChI                 1.03   "InChI=1S/C6H14N2O3/c9-3-1-7-5-6(11)8-2-4-10/h7,9-10H,1-5H2,(H,8,11)"  
XN7  InChIKey          InChI                 1.03   IXMVWXRQTPARRA-UHFFFAOYSA-N  
XN7  SMILES_CANONICAL  CACTVS                3.385  "OCCNCC(=O)NCCO"  
XN7  SMILES            CACTVS                3.385  "OCCNCC(=O)NCCO"  
XN7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C(CO)NCC(=O)NCCO"  
XN7  SMILES            "OpenEye OEToolkits"  2.0.7  "C(CO)NCC(=O)NCCO"  
#   #
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
XN7  "SYSTEMATIC NAME"  ACDLabs               12.01  "N,N~2~-bis(2-hydroxyethyl)glycinamide"  
XN7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(2-hydroxyethyl)-2-(2-hydroxyethylamino)ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XN7  "Create component"  2020-12-22  RCSB  
XN7  "Initial release"   2021-03-17  RCSB  
##
