data_XGM
#

_chem_comp.id                                   XGM
_chem_comp.name                                 N-hydroxypropanamide
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C3 H7 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-16
_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                       89.093
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XGM
_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       5S80
_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
XGM  C01   C1  C  0  1  N  N  N  -10.685  19.322  -13.885  -2.505   0.129  -0.000  C01   XGM   1  
XGM  C02   C2  C  0  1  N  N  N  -11.498  20.610  -13.723  -1.303  -0.817   0.000  C02   XGM   2  
XGM  C03   C3  C  0  1  N  N  N  -12.996  20.416  -13.653  -0.030  -0.010   0.000  C03   XGM   3  
XGM  O04   O1  O  0  1  N  N  N  -13.690  21.019  -12.878  -0.079   1.201  -0.000  O04   XGM   4  
XGM  N05   N1  N  0  1  N  N  N  -13.496  19.461  -14.604   1.164  -0.636   0.000  N05   XGM   5  
XGM  O06   O2  O  0  1  N  N  N  -14.820  19.188  -14.657   2.361   0.122  -0.000  O06   XGM   6  
XGM  H012  H1  H  0  0  N  N  N   -9.613  19.567  -13.926  -3.426  -0.454   0.000  H012  XGM   7  
XGM  H013  H2  H  0  0  N  N  N  -10.877  18.657  -13.030  -2.473   0.758   0.890  H013  XGM   8  
XGM  H011  H3  H  0  0  N  N  N  -10.981  18.816  -14.816  -2.473   0.757  -0.890  H011  XGM   9  
XGM  H022  H4  H  0  0  N  N  N  -11.174  21.103  -12.795  -1.335  -1.445   0.891  H022  XGM  10  
XGM  H021  H5  H  0  0  N  N  N  -11.278  21.262  -14.581  -1.335  -1.445  -0.890  H021  XGM  11  
XGM  H051  H6  H  0  0  N  N  N  -12.865  18.998  -15.227   1.204  -1.605   0.001  H051  XGM  12  
XGM  H061  H7  H  0  0  N  N  N  -15.277  19.709  -14.008   3.165  -0.414   0.000  H061  XGM  13  
#   #
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
XGM  C02  C01   SING  N  N   1  
XGM  C03  C02   SING  N  N   2  
XGM  O04  C03   DOUB  N  N   3  
XGM  N05  C03   SING  N  N   4  
XGM  O06  N05   SING  N  N   5  
XGM  C01  H012  SING  N  N   6  
XGM  C01  H013  SING  N  N   7  
XGM  C01  H011  SING  N  N   8  
XGM  C02  H022  SING  N  N   9  
XGM  C02  H021  SING  N  N  10  
XGM  N05  H051  SING  N  N  11  
XGM  O06  H061  SING  N  N  12  
#   #
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
XGM  SMILES            ACDLabs               12.01  "CCC(=O)NO"  
XGM  InChI             InChI                 1.03   "InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)"  
XGM  InChIKey          InChI                 1.03   RSIPQHOWTCNEBI-UHFFFAOYSA-N  
XGM  SMILES_CANONICAL  CACTVS                3.385  "CCC(=O)NO"  
XGM  SMILES            CACTVS                3.385  "CCC(=O)NO"  
XGM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC(=O)NO"  
XGM  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(=O)NO"  
#   #
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
XGM  "SYSTEMATIC NAME"  ACDLabs               12.01  N-hydroxypropanamide  
XGM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-oxidanylpropanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XGM  "Create component"  2020-12-16  RCSB  
XGM  "Initial release"   2021-06-23  RCSB  
##
