data_EI7
# 
_chem_comp.id                                    EI7 
_chem_comp.name                                  "4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         gaboxadol 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-05 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        140.140 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EI7 
_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        7QNC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
EI7 N1 N1 N 0 1 N N N 147.020 109.893 106.409 2.447  0.180  0.396  N1 EI7 1  
EI7 C2 C1 C 0 1 N N N 145.824 107.480 106.542 -0.196 -0.448 0.020  C2 EI7 2  
EI7 C4 C2 C 0 1 N N N 147.348 109.125 107.607 2.153  -1.048 -0.355 C4 EI7 3  
EI7 C5 C3 C 0 1 N N N 145.573 109.934 106.209 1.608  1.306  -0.051 C5 EI7 4  
EI7 N  N2 N 0 1 N N N 144.144 106.679 105.233 -1.938 0.879  -0.029 N  EI7 5  
EI7 C  C4 C 0 1 N N N 145.206 106.210 106.113 -1.599 -0.431 0.025  C  EI7 6  
EI7 O  O1 O 0 1 N N N 145.527 105.068 106.438 -2.351 -1.390 0.069  O  EI7 7  
EI7 C1 C5 C 0 1 N N N 145.187 108.514 105.974 0.169  0.859  -0.033 C1 EI7 8  
EI7 C3 C6 C 0 1 N N N 146.994 107.651 107.471 0.777  -1.591 0.061  C3 EI7 9  
EI7 O1 O2 O 0 1 N N N 144.171 108.080 105.179 -0.946 1.579  -0.062 O1 EI7 10 
EI7 H1 H1 H 0 1 N N N 147.450 109.464 105.615 3.426  0.414  0.339  H1 EI7 11 
EI7 H3 H3 H 0 1 N N N 148.428 109.212 107.797 2.149  -0.828 -1.422 H3 EI7 12 
EI7 H4 H4 H 0 1 N N N 146.791 109.544 108.458 2.917  -1.795 -0.141 H4 EI7 13 
EI7 H5 H5 H 0 1 N N N 145.319 110.555 105.338 1.739  2.152  0.624  H5 EI7 14 
EI7 H6 H6 H 0 1 N N N 145.068 110.331 107.102 1.891  1.596  -1.063 H6 EI7 15 
EI7 H7 H7 H 0 1 N N N 143.497 106.094 104.744 -2.849 1.212  -0.040 H7 EI7 16 
EI7 H8 H8 H 0 1 N N N 146.734 107.247 108.461 0.829  -1.995 1.072  H8 EI7 17 
EI7 H9 H9 H 0 1 N N N 147.860 107.105 107.068 0.461  -2.369 -0.633 H9 EI7 18 
# 
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 
EI7 O1 N  SING N N 1  
EI7 O1 C1 SING N N 2  
EI7 N  C  SING N N 3  
EI7 C1 C5 SING N N 4  
EI7 C1 C2 DOUB N N 5  
EI7 C  O  DOUB N N 6  
EI7 C  C2 SING N N 7  
EI7 C5 N1 SING N N 8  
EI7 N1 C4 SING N N 9  
EI7 C2 C3 SING N N 10 
EI7 C3 C4 SING N N 11 
EI7 N1 H1 SING N N 12 
EI7 C4 H3 SING N N 13 
EI7 C4 H4 SING N N 14 
EI7 C5 H5 SING N N 15 
EI7 C5 H6 SING N N 16 
EI7 N  H7 SING N N 17 
EI7 C3 H8 SING N N 18 
EI7 C3 H9 SING N N 19 
# 
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 
EI7 InChI            InChI                1.06  "InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)" 
EI7 InChIKey         InChI                1.06  ZXRVKCBLGJOCEE-UHFFFAOYSA-N                                     
EI7 SMILES_CANONICAL CACTVS               3.385 O=C1NOC2=C1CCNC2                                                
EI7 SMILES           CACTVS               3.385 O=C1NOC2=C1CCNC2                                                
EI7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CNCC2=C1C(=O)NO2"                                            
EI7 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CNCC2=C1C(=O)NO2"                                            
# 
_pdbx_chem_comp_identifier.comp_id           EI7 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      EI7 
_pdbx_chem_comp_synonyms.name         gaboxadol 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EI7 "Create component"  2022-01-05 PDBE 
EI7 "Initial release"   2022-04-13 RCSB 
EI7 "Modify descriptor" 2022-08-22 RCSB 
# 
