data_A1IIN
# 
_chem_comp.id                                    A1IIN 
_chem_comp.name                                  Muscimol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-(aminomethyl)-1,2-oxazol-3-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-17 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        114.103 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIN 
_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        9G5Q 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IIN C5 C1 C 0 1 N N N N N N 164.209 151.864 194.651 1.556  0.195  -0.071 C5 A1IIN 1  
A1IIN C2 C2 C 0 1 N N N N N N 165.161 148.382 193.800 -2.054 0.493  0.482  C2 A1IIN 2  
A1IIN C3 C3 C 0 1 N N N N N N 164.879 149.816 194.040 -0.605 0.143  0.264  C3 A1IIN 3  
A1IIN C4 C4 C 0 1 N N N N N N 164.050 150.453 194.875 0.414  1.019  0.091  C4 A1IIN 4  
A1IIN N1 N1 N 0 1 N N N N N N 166.607 148.092 193.874 -2.850 0.014  -0.657 N1 A1IIN 5  
A1IIN N7 N2 N 0 1 N N N N N N 165.141 151.977 193.681 1.106  -1.073 0.017  N7 A1IIN 6  
A1IIN O6 O1 O 0 1 N N N N N N 163.625 152.802 195.212 2.707  0.558  -0.255 O6 A1IIN 7  
A1IIN O8 O2 O 0 1 N N N N N N 165.581 150.706 193.276 -0.090 -1.089 0.199  O8 A1IIN 8  
A1IIN H1 H1 H 0 1 N N N N N N 164.793 148.108 192.800 -2.409 0.019  1.398  H1 A1IIN 9  
A1IIN H2 H2 H 0 1 N N N N N N 164.638 147.783 194.560 -2.158 1.574  0.569  H2 A1IIN 10 
A1IIN H3 H3 H 0 1 N N N N N N 163.383 149.991 195.588 0.366  2.098  0.079  H3 A1IIN 11 
A1IIN H4 H4 H 0 1 N N N N N N 166.761 147.118 193.708 -2.720 -0.976 -0.798 H4 A1IIN 12 
A1IIN H5 H5 H 0 1 N N N N N N 167.090 148.629 193.182 -3.826 0.237  -0.534 H5 A1IIN 13 
A1IIN H7 H7 H 0 1 N N N N N N 165.471 152.842 193.304 1.664  -1.863 -0.057 H7 A1IIN 14 
# 
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 
A1IIN O8 N7 SING N N 1  
A1IIN O8 C3 SING N N 2  
A1IIN N7 C5 SING N N 3  
A1IIN C2 N1 SING N N 4  
A1IIN C2 C3 SING N N 5  
A1IIN C3 C4 DOUB N N 6  
A1IIN C5 C4 SING N N 7  
A1IIN C5 O6 DOUB N N 8  
A1IIN C2 H1 SING N N 9  
A1IIN C2 H2 SING N N 10 
A1IIN C4 H3 SING N N 11 
A1IIN N1 H4 SING N N 12 
A1IIN N1 H5 SING N N 13 
A1IIN N7 H7 SING N N 14 
# 
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 
A1IIN InChI            InChI                1.06  "InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)" 
A1IIN InChIKey         InChI                1.06  ZJQHPWUVQPJPQT-UHFFFAOYSA-N                              
A1IIN SMILES_CANONICAL CACTVS               3.385 "NCC1=CC(=O)NO1"                                         
A1IIN SMILES           CACTVS               3.385 "NCC1=CC(=O)NO1"                                         
A1IIN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=C(ONC1=O)CN"                                         
A1IIN SMILES           "OpenEye OEToolkits" 2.0.7 "C1=C(ONC1=O)CN"                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IIN 
_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        "5-(aminomethyl)-1,2-oxazol-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IIN "Create component" 2024-07-17 PDBE 
A1IIN "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IIN 
_pdbx_chem_comp_synonyms.name         "5-(aminomethyl)-1,2-oxazol-3-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
