data_HOW
#

_chem_comp.id                                   HOW
_chem_comp.name                                 "1,2-oxazol-3-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C3 H4 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-14
_chem_comp.pdbx_modified_date                   2019-06-21
_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                       84.077
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HOW
_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       6Q7T
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HOW  C2   C1  C  0  1  Y  N  N  11.532  6.384  44.021   0.690  -0.014   0.001  C2   HOW   1  
HOW  C3   C2  C  0  1  Y  N  N  10.713  7.496  44.174  -0.149  -1.161  -0.001  C3   HOW   2  
HOW  N1   N1  N  0  1  N  N  N  11.288  5.083  44.412   2.081   0.002   0.001  N1   HOW   3  
HOW  C4   C3  C  0  1  Y  N  N  11.360  8.528  43.649  -1.401  -0.649   0.000  C4   HOW   4  
HOW  O5   O1  O  0  1  Y  N  N  12.549  8.139  43.167  -1.269   0.686   0.002  O5   HOW   5  
HOW  N6   N2  N  0  1  Y  N  N  12.677  6.740  43.402  -0.107   1.022  -0.003  N6   HOW   6  
HOW  H9   H1  H  0  1  N  N  N   9.736  7.516  44.633   0.144  -2.200  -0.003  H9   HOW   7  
HOW  H8   H2  H  0  1  N  N  N  12.067  4.508  44.163   2.576  -0.832  -0.001  H8   HOW   8  
HOW  H7   H3  H  0  1  N  N  N  11.154  5.052  45.402   2.556   0.848   0.002  H7   HOW   9  
HOW  H10  H4  H  0  1  N  N  N  10.982  9.539  43.615  -2.326  -1.206  -0.001  H10  HOW  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
HOW  O5  N6   SING  Y  N   1  
HOW  O5  C4   SING  Y  N   2  
HOW  N6  C2   DOUB  Y  N   3  
HOW  C4  C3   DOUB  Y  N   4  
HOW  C2  C3   SING  Y  N   5  
HOW  C2  N1   SING  N  N   6  
HOW  C3  H9   SING  N  N   7  
HOW  N1  H8   SING  N  N   8  
HOW  N1  H7   SING  N  N   9  
HOW  C4  H10  SING  N  N  10  
#   #
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
HOW  InChI             InChI                 1.03   "InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5)"  
HOW  InChIKey          InChI                 1.03   RHFWLPWDOYJEAL-UHFFFAOYSA-N  
HOW  SMILES_CANONICAL  CACTVS                3.385  Nc1ccon1  
HOW  SMILES            CACTVS                3.385  Nc1ccon1  
HOW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  c1conc1N  
HOW  SMILES            "OpenEye OEToolkits"  2.0.6  c1conc1N  
#
_pdbx_chem_comp_identifier.comp_id          HOW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "1,2-oxazol-3-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HOW  "Create component"  2018-12-14  EBI   
HOW  "Initial release"   2019-06-26  RCSB  
##
