data_A1D94
# 
_chem_comp.id                                    A1D94 
_chem_comp.name                                  "4-azanyl-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-2-oxidanidyl-1,2,5-oxadiazol-2-ium-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         STK779818 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-26 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        238.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D94 
_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        9IVV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D94 C11 C1  C 0  1 Y N N N N N -32.526 -23.520 13.184 -2.497 0.080  0.011  C11 A1D94 1  
A1D94 C16 C2  C 0  1 Y N N N N N -32.490 -22.285 13.806 -3.774 0.827  0.075  C16 A1D94 2  
A1D94 N17 N1  N 0  1 N N N N N N -31.303 -21.601 14.300 -3.974 2.197  0.184  N17 A1D94 3  
A1D94 O01 O1  O 0  1 N N N N N N -30.326 -24.169 13.487 -0.923 1.800  0.145  O01 A1D94 4  
A1D94 C02 C3  C 0  1 N N N N N N -31.337 -24.414 12.926 -1.117 0.604  0.049  C02 A1D94 5  
A1D94 N03 N2  N 0  1 N N N N N N -31.469 -25.558 12.047 -0.073 -0.245 -0.022 N03 A1D94 6  
A1D94 C04 C4  C 0  1 N N N N N N -30.327 -26.426 11.814 1.297  0.274  0.016  C04 A1D94 7  
A1D94 C05 C5  C 0  1 N N N N N N -29.801 -26.331 10.387 2.286  -0.889 -0.080 C05 A1D94 8  
A1D94 C06 C6  C 0  1 Y N N N N N -30.778 -26.826 9.337  3.695  -0.355 -0.041 C06 A1D94 9  
A1D94 C07 C7  C 0  1 Y N N N N N -32.044 -26.363 9.068  4.659  -0.729 0.822  C07 A1D94 10 
A1D94 N08 N3  N 0  1 Y N N N N N -32.557 -27.049 8.082  5.775  -0.002 0.507  N08 A1D94 11 
A1D94 C09 C8  C 0  1 Y N N N N N -31.635 -27.920 7.751  5.454  0.791  -0.537 C09 A1D94 12 
A1D94 N10 N4  N 0  1 Y N N N N N -30.566 -27.784 8.502  4.210  0.571  -0.863 N10 A1D94 13 
A1D94 N12 N5  N 1  1 Y N N N N N -33.775 -23.785 12.886 -2.904 -1.171 -0.083 N12 A1D94 14 
A1D94 O13 O2  O -1 1 N N N N N N -34.231 -24.933 12.241 -2.059 -2.303 -0.174 O13 A1D94 15 
A1D94 O14 O3  O 0  1 Y N N N N N -34.544 -22.750 13.295 -4.113 -1.199 -0.079 O14 A1D94 16 
A1D94 N15 N6  N 0  1 Y N N N N N -33.729 -21.826 13.863 -4.670 -0.130 0.001  N15 A1D94 17 
A1D94 H1  H1  H 0  1 N N N N N N -31.565 -20.720 14.695 -3.213 2.796  0.230  H1  A1D94 18 
A1D94 H2  H2  H 0  1 N N N N N N -30.862 -22.162 15.001 -4.875 2.554  0.216  H2  A1D94 19 
A1D94 H3  H3  H 0  1 N N N N N N -32.344 -25.750 11.602 -0.228 -1.200 -0.098 H3  A1D94 20 
A1D94 H4  H4  H 0  1 N N N N N N -30.629 -27.466 12.010 1.452  0.953  -0.822 H4  A1D94 21 
A1D94 H5  H5  H 0  1 N N N N N N -29.521 -26.141 12.506 1.456  0.810  0.952  H5  A1D94 22 
A1D94 H6  H6  H 0  1 N N N N N N -28.882 -26.932 10.316 2.131  -1.568 0.759  H6  A1D94 23 
A1D94 H7  H7  H 0  1 N N N N N N -29.568 -25.277 10.173 2.126  -1.425 -1.016 H7  A1D94 24 
A1D94 H8  H8  H 0  1 N N N N N N -32.538 -25.557 9.591  4.569  -1.461 1.611  H8  A1D94 25 
A1D94 H9  H9  H 0  1 N N N N N N -33.460 -26.934 7.668  6.636  -0.047 0.952  H9  A1D94 26 
A1D94 H10 H10 H 0  1 N N N N N N -31.740 -28.653 6.965  6.118  1.490  -1.025 H10 A1D94 27 
# 
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 
A1D94 C09 N08 SING Y N 1  
A1D94 C09 N10 DOUB Y N 2  
A1D94 N08 C07 SING Y N 3  
A1D94 N10 C06 SING Y N 4  
A1D94 C07 C06 DOUB Y N 5  
A1D94 C06 C05 SING N N 6  
A1D94 C05 C04 SING N N 7  
A1D94 C04 N03 SING N N 8  
A1D94 N03 C02 SING N N 9  
A1D94 O13 N12 SING N N 10 
A1D94 N12 C11 DOUB Y N 11 
A1D94 N12 O14 SING Y N 12 
A1D94 C02 C11 SING N N 13 
A1D94 C02 O01 DOUB N N 14 
A1D94 C11 C16 SING Y N 15 
A1D94 O14 N15 SING Y N 16 
A1D94 C16 N15 DOUB Y N 17 
A1D94 C16 N17 SING N N 18 
A1D94 N17 H1  SING N N 19 
A1D94 N17 H2  SING N N 20 
A1D94 N03 H3  SING N N 21 
A1D94 C04 H4  SING N N 22 
A1D94 C04 H5  SING N N 23 
A1D94 C05 H6  SING N N 24 
A1D94 C05 H7  SING N N 25 
A1D94 C07 H8  SING N N 26 
A1D94 N08 H9  SING N N 27 
A1D94 C09 H10 SING N N 28 
# 
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 
A1D94 InChI            InChI                1.06  "InChI=1S/C8H10N6O3/c9-7-6(14(16)17-13-7)8(15)11-2-1-5-3-10-4-12-5/h3-4H,1-2H2,(H2,9,13)(H,10,12)(H,11,15)" 
A1D94 InChIKey         InChI                1.06  GJRNIMNAEDELEP-UHFFFAOYSA-N                                                                                 
A1D94 SMILES_CANONICAL CACTVS               3.385 "Nc1no[n+]([O-])c1C(=O)NCCc2c[nH]cn2"                                                                       
A1D94 SMILES           CACTVS               3.385 "Nc1no[n+]([O-])c1C(=O)NCCc2c[nH]cn2"                                                                       
A1D94 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nc[nH]1)CCNC(=O)c2c(no[n+]2[O-])N"                                                                     
A1D94 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nc[nH]1)CCNC(=O)c2c(no[n+]2[O-])N"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1D94 
_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-azanyl-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-2-oxidanidyl-1,2,5-oxadiazol-2-ium-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D94 "Create component" 2024-07-26 PDBC 
A1D94 "Initial release"  2025-03-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D94 
_pdbx_chem_comp_synonyms.name         STK779818 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
