data_XEA
#

_chem_comp.id                                   XEA
_chem_comp.name                                 "(3R)-1,2-oxazolidine-3-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H6 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                       98.103
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XEA
_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       5S7E
_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
XEA  N01   N1  N  0  1  N  N  N  -31.959  35.817  -31.690  -2.740   0.009   0.425  N01   XEA   1  
XEA  C02   C1  C  0  1  N  N  N  -32.887  36.282  -32.113  -1.706  -0.043  -0.042  C02   XEA   2  
XEA  C03   C2  C  0  1  N  N  S  -34.132  36.851  -32.819  -0.365  -0.110  -0.647  C03   XEA   3  
XEA  C04   C3  C  0  1  N  N  N  -35.346  36.289  -32.098   0.458  -1.249  -0.003  C04   XEA   4  
XEA  C05   C4  C  0  1  N  N  N  -36.349  36.215  -33.176   1.867  -0.615   0.120  C05   XEA   5  
XEA  O06   O1  O  0  1  N  N  N  -35.693  36.501  -34.213   1.568   0.762   0.444  O06   XEA   6  
XEA  N07   N2  N  0  1  N  N  N  -34.112  36.385  -33.957   0.390   1.127  -0.358  N07   XEA   7  
XEA  H031  H1  H  0  0  N  N  N  -34.129  37.949  -32.760  -0.445  -0.261  -1.724  H031  XEA   8  
XEA  H042  H2  H  0  0  N  N  N  -35.135  35.293  -31.681   0.061  -1.505   0.980  H042  XEA   9  
XEA  H041  H3  H  0  0  N  N  N  -35.677  36.961  -31.292   0.479  -2.125  -0.650  H041  XEA  10  
XEA  H052  H4  H  0  0  N  N  N  -36.775  35.203  -33.247   2.434  -1.086   0.923  H052  XEA  11  
XEA  H051  H5  H  0  0  N  N  N  -37.158  36.942  -33.010   2.406  -0.685  -0.824  H051  XEA  12  
XEA  H071  H6  H  0  0  N  N  N  -33.785  35.440  -33.982  -0.186   1.797   0.130  H071  XEA  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
XEA  C02  N01   TRIP  N  N   1  
XEA  C03  C02   SING  N  N   2  
XEA  C04  C03   SING  N  N   3  
XEA  C05  C04   SING  N  N   4  
XEA  O06  C05   SING  N  N   5  
XEA  N07  O06   SING  N  N   6  
XEA  C03  N07   SING  N  N   7  
XEA  C03  H031  SING  N  N   8  
XEA  C04  H042  SING  N  N   9  
XEA  C04  H041  SING  N  N  10  
XEA  C05  H052  SING  N  N  11  
XEA  C05  H051  SING  N  N  12  
XEA  N07  H071  SING  N  N  13  
#   #
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
XEA  SMILES            ACDLabs               12.01  "N#CC1NOCC1"  
XEA  InChI             InChI                 1.03   "InChI=1S/C4H6N2O/c5-3-4-1-2-7-6-4/h4,6H,1-2H2"  
XEA  InChIKey          InChI                 1.03   NPVKKLZPJHCXFQ-UHFFFAOYSA-N  
XEA  SMILES_CANONICAL  CACTVS                3.385  "N#C[C@@H]1CCON1"  
XEA  SMILES            CACTVS                3.385  "N#C[CH]1CCON1"  
XEA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CON[C@@H]1C#N"  
XEA  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CONC1C#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
XEA  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R)-1,2-oxazolidine-3-carbonitrile"  
XEA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S})-1,2-oxazolidine-3-carbonitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XEA  "Create component"  2020-12-14  RCSB  
XEA  "Initial release"   2021-06-23  RCSB  
##
