data_A1IMN
# 
_chem_comp.id                                    A1IMN 
_chem_comp.name                                  "1-(1H-indol-6-yl)-1,3-diazinane-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-(1H-indol-6-yl)dihydro-2,4(1H,3H)-pyrimidinedione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-23 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        229.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMN 
_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        9GJQ 
_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 
A1IMN C1  C1  C 0 1 N N N N N N -9.936  -24.640 -1.450  3.088  1.081  1.083  C1  A1IMN 1  
A1IMN C2  C2  C 0 1 N N N N N N -10.131 -25.010 -2.919  1.691  1.393  0.543  C2  A1IMN 2  
A1IMN C3  C3  C 0 1 N N N N N N -7.734  -25.774 -2.936  1.832  -0.757 -0.609 C3  A1IMN 3  
A1IMN C7  C4  C 0 1 Y N N N N N -8.709  -25.256 -7.785  -3.006 -0.474 0.480  C7  A1IMN 4  
A1IMN C8  C5  C 0 1 Y N N N N N -8.642  -24.952 -9.178  -4.470 -0.431 0.422  C8  A1IMN 5  
A1IMN C9  C6  C 0 1 Y N N N N N -8.540  -23.607 -9.282  -4.801 0.571  -0.406 C9  A1IMN 6  
A1IMN C10 C7  C 0 1 Y N N N N N -8.633  -24.027 -7.095  -2.553 0.558  -0.361 C10 A1IMN 7  
A1IMN C11 C8  C 0 1 Y N N N N N -8.664  -23.953 -5.694  -1.186 0.767  -0.511 C11 A1IMN 8  
A1IMN O1  O1  O 0 1 N N N N N N -6.721  -26.090 -3.539  1.284  -1.711 -1.125 O1  A1IMN 9  
A1IMN N1  N1  N 0 1 N N N N N N -7.832  -25.886 -1.567  3.169  -0.653 -0.677 N1  A1IMN 10 
A1IMN C   C9  C 0 1 N N N N N N -8.926  -25.546 -0.807  3.834  0.244  0.074  C   A1IMN 11 
A1IMN O   O2  O 0 1 N N N N N N -8.894  -25.695 0.415   5.031  0.378  -0.059 O   A1IMN 12 
A1IMN N   N2  N 0 1 N N N N N N -8.835  -25.263 -3.578  1.085  0.169  0.016  N   A1IMN 13 
A1IMN C4  C10 C 0 1 Y N N N N N -8.780  -25.161 -4.997  -0.291 -0.041 0.167  C4  A1IMN 14 
A1IMN N2  N3  N 0 1 Y N N N N N -8.534  -23.038 -8.036  -3.668 1.174  -0.884 N2  A1IMN 15 
A1IMN C6  C11 C 0 1 Y N N N N N -8.816  -26.418 -7.043  -2.086 -1.276 1.160  C6  A1IMN 16 
A1IMN C5  C12 C 0 1 Y N N N N N -8.849  -26.368 -5.668  -0.748 -1.062 0.998  C5  A1IMN 17 
A1IMN H1  H1  H 0 1 N N N N N N -10.896 -24.737 -0.922  3.629  2.013  1.254  H1  A1IMN 18 
A1IMN H2  H2  H 0 1 N N N N N N -9.584  -23.600 -1.383  3.003  0.533  2.021  H2  A1IMN 19 
A1IMN H3  H3  H 0 1 N N N N N N -10.750 -25.917 -2.982  1.070  1.788  1.347  H3  A1IMN 20 
A1IMN H4  H4  H 0 1 N N N N N N -10.641 -24.182 -3.434  1.766  2.133  -0.254 H4  A1IMN 21 
A1IMN H8  H5  H 0 1 N N N N N N -8.668  -25.660 -9.993  -5.153 -1.083 0.947  H8  A1IMN 22 
A1IMN H9  H6  H 0 1 N N N N N N -8.473  -23.062 -10.212 -5.810 0.859  -0.659 H9  A1IMN 23 
A1IMN H10 H7  H 0 1 N N N N N N -8.601  -23.007 -5.177  -0.826 1.556  -1.154 H10 A1IMN 24 
A1IMN H5  H8  H 0 1 N N N N N N -7.036  -26.247 -1.082  3.664  -1.233 -1.277 H5  A1IMN 25 
A1IMN H   H9  H 0 1 N N N N N N -8.468  -22.059 -7.845  -3.653 1.924  -1.500 H   A1IMN 26 
A1IMN H7  H10 H 0 1 N N N N N N -8.874  -27.372 -7.546  -2.434 -2.066 1.810  H7  A1IMN 27 
A1IMN H6  H11 H 0 1 N N N N N N -8.930  -27.286 -5.104  -0.038 -1.686 1.522  H6  A1IMN 28 
# 
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 
A1IMN O   C   DOUB N N 1  
A1IMN C   C1  SING N N 2  
A1IMN C1  C2  SING N N 3  
A1IMN C2  N   SING N N 4  
A1IMN N   C3  SING N N 5  
A1IMN C3  O1  DOUB N N 6  
A1IMN N1  C3  SING N N 7  
A1IMN C   N1  SING N N 8  
A1IMN C4  N   SING N N 9  
A1IMN C4  C5  SING Y N 10 
A1IMN C5  C6  DOUB Y N 11 
A1IMN C6  C7  SING Y N 12 
A1IMN C7  C8  SING Y N 13 
A1IMN C8  C9  DOUB Y N 14 
A1IMN C9  N2  SING Y N 15 
A1IMN N2  C10 SING Y N 16 
A1IMN C7  C10 DOUB Y N 17 
A1IMN C10 C11 SING Y N 18 
A1IMN C11 C4  DOUB Y N 19 
A1IMN C1  H1  SING N N 20 
A1IMN C1  H2  SING N N 21 
A1IMN C2  H3  SING N N 22 
A1IMN C2  H4  SING N N 23 
A1IMN C8  H8  SING N N 24 
A1IMN C9  H9  SING N N 25 
A1IMN C11 H10 SING N N 26 
A1IMN N1  H5  SING N N 27 
A1IMN N2  H   SING N N 28 
A1IMN C6  H7  SING N N 29 
A1IMN C5  H6  SING N N 30 
# 
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 
A1IMN InChI            InChI                1.06  "InChI=1S/C12H11N3O2/c16-11-4-6-15(12(17)14-11)9-2-1-8-3-5-13-10(8)7-9/h1-3,5,7,13H,4,6H2,(H,14,16,17)" 
A1IMN InChIKey         InChI                1.06  RYEZBXXJPZGMGF-UHFFFAOYSA-N                                                                             
A1IMN SMILES_CANONICAL CACTVS               3.385 "O=C1CCN(C(=O)N1)c2ccc3cc[nH]c3c2"                                                                      
A1IMN SMILES           CACTVS               3.385 "O=C1CCN(C(=O)N1)c2ccc3cc[nH]c3c2"                                                                      
A1IMN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc[nH]2)N3CCC(=O)NC3=O"                                                                      
A1IMN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc[nH]2)N3CCC(=O)NC3=O"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IMN 
_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        "1-(1~{H}-indol-6-yl)-1,3-diazinane-2,4-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 
A1IMN "Create component" 2024-08-23 PDBE 
A1IMN "Initial release"  2025-09-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IMN 
_pdbx_chem_comp_synonyms.name         "1-(1H-indol-6-yl)dihydro-2,4(1H,3H)-pyrimidinedione" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
