data_A1IWW
# 
_chem_comp.id                                    A1IWW 
_chem_comp.name                                  "2-methyl-~{N}'-oxidanyl-propanimidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        102.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWW 
_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        9HSM 
_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 
A1IWW C01  C1  C 0 1 N N N N N N -5.173 -14.943 -15.172 -1.591 1.345  -0.534 C01  A1IWW 1  
A1IWW C02  C2  C 0 1 N N N N N N -5.593 -14.480 -16.516 -1.258 -0.134 -0.324 C02  A1IWW 2  
A1IWW C03  C3  C 0 1 N N N N N N -6.204 -15.606 -17.201 0.234  -0.300 -0.197 C03  A1IWW 3  
A1IWW C07  C4  C 0 1 N N N N N N -4.463 -13.961 -17.326 -1.938 -0.633 0.952  C07  A1IWW 4  
A1IWW N04  N1  N 0 1 N N N N N N -6.761 -16.599 -16.543 0.961  0.688  0.209  N04  A1IWW 5  
A1IWW N06  N2  N 0 1 N N N N N N -6.193 -15.649 -18.604 0.822  -1.504 -0.512 N06  A1IWW 6  
A1IWW O05  O1  O 0 1 N N N N N N -7.277 -17.557 -17.363 2.364  0.532  0.329  O05  A1IWW 7  
A1IWW H012 H1  H 0 0 N N N N N N -4.705 -14.110 -14.626 -2.671 1.465  -0.627 H012 A1IWW 8  
A1IWW H011 H2  H 0 0 N N N N N N -6.053 -15.298 -14.615 -1.233 1.922  0.318  H011 A1IWW 9  
A1IWW H013 H3  H 0 0 N N N N N N -4.450 -15.765 -15.277 -1.107 1.700  -1.444 H013 A1IWW 10 
A1IWW H021 H4  H 0 0 N N N N N N -6.340 -13.681 -16.398 -1.617 -0.711 -1.176 H021 A1IWW 11 
A1IWW H072 H5  H 0 0 N N N N N N -4.835 -13.634 -18.308 -3.018 -0.513 0.860  H072 A1IWW 12 
A1IWW H071 H6  H 0 0 N N N N N N -4.001 -13.109 -16.807 -1.701 -1.686 1.102  H071 A1IWW 13 
A1IWW H073 H7  H 0 0 N N N N N N -3.715 -14.756 -17.463 -1.580 -0.056 1.804  H073 A1IWW 14 
A1IWW H062 H8  H 0 0 N N N N N N -5.767 -14.908 -19.124 0.276  -2.246 -0.817 H062 A1IWW 15 
A1IWW H061 H9  H 0 0 N N N N N N -6.611 -16.420 -19.084 1.783  -1.611 -0.430 H061 A1IWW 16 
A1IWW H051 H10 H 0 0 N N N N N N -7.665 -18.248 -16.839 2.822  1.325  0.639  H051 A1IWW 17 
# 
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 
A1IWW C02 C01  SING N N 1  
A1IWW O05 N04  SING N N 2  
A1IWW N04 C03  DOUB N Z 3  
A1IWW N06 C03  SING N N 4  
A1IWW C03 C02  SING N N 5  
A1IWW C07 C02  SING N N 6  
A1IWW C01 H012 SING N N 7  
A1IWW C01 H011 SING N N 8  
A1IWW C01 H013 SING N N 9  
A1IWW C02 H021 SING N N 10 
A1IWW C07 H072 SING N N 11 
A1IWW C07 H071 SING N N 12 
A1IWW C07 H073 SING N N 13 
A1IWW N06 H062 SING N N 14 
A1IWW N06 H061 SING N N 15 
A1IWW O05 H051 SING N N 16 
# 
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 
A1IWW InChI            InChI                1.06  "InChI=1S/C4H10N2O/c1-3(2)4(5)6-7/h3,7H,1-2H3,(H2,5,6)" 
A1IWW InChIKey         InChI                1.06  JHRDEHLFNLLCQS-UHFFFAOYSA-N                             
A1IWW SMILES_CANONICAL CACTVS               3.385 "CC(C)/C(N)=N/O"                                        
A1IWW SMILES           CACTVS               3.385 "CC(C)C(N)=NO"                                          
A1IWW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)/C(=N/O)/N"                                       
A1IWW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(=NO)N"                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IWW 
_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        "2-methyl-~{N}'-oxidanyl-propanimidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IWW "Create component" 2024-12-19 PDBE 
A1IWW "Initial release"  2025-02-05 RCSB 
# 
