data_A1I56
# 
_chem_comp.id                                    A1I56 
_chem_comp.name                                  "5-[[(3-methoxyphenyl)amino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-13 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        277.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I56 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9QEM 
_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 
A1I56 C08 C1  C 0 1 N N N N N N 32.409 1.792  7.061 -1.481 -0.393 0.086  C08 A1I56 1  
A1I56 C09 C2  C 0 1 N N N N N N 33.385 0.938  7.491 -1.902 1.019  0.103  C09 A1I56 2  
A1I56 C10 C3  C 0 1 N N N N N N 31.913 -0.837 7.173 -4.136 0.316  -0.046 C10 A1I56 3  
A1I56 C11 C4  C 0 1 N N N N N N 31.194 1.311  6.684 -2.546 -1.409 -0.004 C11 A1I56 4  
A1I56 N02 N1  N 0 1 N N N N N N 33.139 -0.377 7.545 -3.221 1.293  0.035  N02 A1I56 5  
A1I56 N03 N2  N 0 1 N N N N N N 30.951 0.012  6.745 -3.826 -0.988 -0.066 N03 A1I56 6  
A1I56 O02 O1  O 0 1 N N N N N N 34.460 1.354  7.798 -1.082 1.915  0.177  O02 A1I56 7  
A1I56 O03 O2  O 0 1 N N N N N N 30.323 2.033  6.324 -2.276 -2.596 -0.024 O03 A1I56 8  
A1I56 S01 S1  S 0 1 N N N N N N 31.559 -2.384 7.235 -5.788 0.757  -0.128 S01 A1I56 9  
A1I56 H09 H3  H 0 1 N N N N N N 33.846 -1.013 7.854 -3.515 2.217  0.044  H09 A1I56 10 
A1I56 H10 H4  H 0 1 N N N N N N 30.056 -0.342 6.475 -4.538 -1.644 -0.126 H10 A1I56 11 
A1I56 C1  C5  C 0 1 N N N N N N ?      ?      ?     -0.147 -0.749 0.148  C1  A1I56 12 
A1I56 N1  N3  N 0 1 N N N N N N ?      ?      ?     0.808  0.203  0.104  N1  A1I56 13 
A1I56 C3  C6  C 0 1 Y N N N N N ?      ?      ?     2.157  -0.162 0.054  C3  A1I56 14 
A1I56 C2  C7  C 0 1 Y N N N N N ?      ?      ?     3.140  0.817  0.009  C2  A1I56 15 
A1I56 C4  C8  C 0 1 Y N N N N N ?      ?      ?     4.476  0.452  -0.041 C4  A1I56 16 
A1I56 C5  C9  C 0 1 Y N N N N N ?      ?      ?     4.827  -0.891 -0.046 C5  A1I56 17 
A1I56 C6  C10 C 0 1 Y N N N N N ?      ?      ?     3.847  -1.864 -0.002 C6  A1I56 18 
A1I56 C7  C11 C 0 1 Y N N N N N ?      ?      ?     2.515  -1.504 0.054  C7  A1I56 19 
A1I56 O1  O3  O 0 1 N N N N N N ?      ?      ?     5.441  1.407  -0.085 O1  A1I56 20 
A1I56 C9  C12 C 0 1 N N N N N N ?      ?      ?     6.797  0.958  -0.135 C9  A1I56 21 
A1I56 H1  H1  H 0 1 N N N N N N ?      ?      ?     0.131  -1.790 0.230  H1  A1I56 22 
A1I56 H2  H2  H 0 1 N N N N N N ?      ?      ?     0.559  1.140  0.108  H2  A1I56 23 
A1I56 H3  H5  H 0 1 N N N N N N ?      ?      ?     2.865  1.862  0.013  H3  A1I56 24 
A1I56 H4  H6  H 0 1 N N N N N N ?      ?      ?     5.869  -1.176 -0.085 H4  A1I56 25 
A1I56 H5  H7  H 0 1 N N N N N N ?      ?      ?     4.124  -2.908 -0.007 H5  A1I56 26 
A1I56 H6  H8  H 0 1 N N N N N N ?      ?      ?     1.751  -2.266 0.088  H6  A1I56 27 
A1I56 H7  H9  H 0 1 N N N N N N ?      ?      ?     7.015  0.362  0.751  H7  A1I56 28 
A1I56 H8  H10 H 0 1 N N N N N N ?      ?      ?     6.945  0.351  -1.028 H8  A1I56 29 
A1I56 H9  H11 H 0 1 N N N N N N ?      ?      ?     7.464  1.820  -0.167 H9  A1I56 30 
# 
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 
A1I56 C08 C11 SING N N 1  
A1I56 C08 C09 SING N N 2  
A1I56 C09 O02 DOUB N N 3  
A1I56 C09 N02 SING N N 4  
A1I56 N02 C10 SING N N 5  
A1I56 C10 S01 DOUB N N 6  
A1I56 C10 N03 SING N N 7  
A1I56 N03 C11 SING N N 8  
A1I56 C11 O03 DOUB N N 9  
A1I56 N02 H09 SING N N 10 
A1I56 N03 H10 SING N N 11 
A1I56 C08 C1  DOUB N N 12 
A1I56 C1  N1  SING N N 13 
A1I56 N1  C3  SING N N 14 
A1I56 C3  C2  SING Y N 15 
A1I56 C2  C4  DOUB Y N 16 
A1I56 C4  C5  SING Y N 17 
A1I56 C5  C6  DOUB Y N 18 
A1I56 C6  C7  SING Y N 19 
A1I56 C7  C3  DOUB Y N 20 
A1I56 C4  O1  SING N N 21 
A1I56 O1  C9  SING N N 22 
A1I56 C1  H1  SING N N 23 
A1I56 N1  H2  SING N N 24 
A1I56 C2  H3  SING N N 25 
A1I56 C5  H4  SING N N 26 
A1I56 C6  H5  SING N N 27 
A1I56 C7  H6  SING N N 28 
A1I56 C9  H7  SING N N 29 
A1I56 C9  H8  SING N N 30 
A1I56 C9  H9  SING N N 31 
# 
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 
A1I56 InChI            InChI                1.06  "InChI=1S/C12H11N3O3S/c1-18-8-4-2-3-7(5-8)13-6-9-10(16)14-12(19)15-11(9)17/h2-6,13H,1H3,(H2,14,15,16,17,19)" 
A1I56 InChIKey         InChI                1.06  TZPFBBAMHDIRBM-UHFFFAOYSA-N                                                                                  
A1I56 SMILES_CANONICAL CACTVS               3.385 "COc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1"                                                                          
A1I56 SMILES           CACTVS               3.385 "COc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1"                                                                          
A1I56 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)NC=C2C(=O)NC(=S)NC2=O"                                                                          
A1I56 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)NC=C2C(=O)NC(=S)NC2=O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1I56 
_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-[[(3-methoxyphenyl)amino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I56 "Create component" 2025-03-13 PDBE 
A1I56 "Initial release"  2025-07-09 RCSB 
# 
