data_A1I45
# 
_chem_comp.id                                    A1I45 
_chem_comp.name                                  "5-oxidanyl-2-(phenylmethyl)-1,9-dihydropyrimido[4,5-b]indol-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-03 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        291.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I45 
_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        9QAD 
_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 
A1I45 C1  C1  C 0 1 Y N N N N N 2.814  30.323 9.496  4.833  1.282  -0.025 C1  A1I45 1  
A1I45 C2  C2  C 0 1 Y N N N N N 2.962  29.552 10.639 5.456  0.044  -0.016 C2  A1I45 2  
A1I45 C3  C3  C 0 1 Y N N N N N 3.764  28.419 10.633 4.712  -1.117 -0.002 C3  A1I45 3  
A1I45 C7  C4  C 0 1 N N N N N N 7.700  25.514 5.195  -2.614 -1.780 -0.000 C7  A1I45 4  
A1I45 C8  C5  C 0 1 Y N N N N N 8.092  24.227 5.880  -3.650 -0.685 -0.003 C8  A1I45 5  
A1I45 C9  C6  C 0 1 Y N N N N N 9.299  24.126 6.562  -4.122 -0.184 -1.201 C9  A1I45 6  
A1I45 C10 C7  C 0 1 Y N N N N N 9.661  22.945 7.193  -5.072 0.821  -1.203 C10 A1I45 7  
A1I45 C11 C8  C 0 1 Y N N N N N 8.819  21.847 7.149  -5.549 1.324  -0.007 C11 A1I45 8  
A1I45 C12 C9  C 0 1 Y N N N N N 7.614  21.934 6.473  -5.076 0.822  1.191  C12 A1I45 9  
A1I45 C13 C10 C 0 1 Y N N N N N 7.254  23.117 5.842  -4.131 -0.186 1.193  C13 A1I45 10 
A1I45 C14 C11 C 0 1 N N N N N N 5.416  28.382 5.949  0.082  0.728  0.004  C14 A1I45 11 
A1I45 C15 C12 C 0 1 Y N N N N N 5.122  28.123 7.317  1.245  -0.079 0.008  C15 A1I45 12 
A1I45 C16 C13 C 0 1 Y N N N N N 4.300  28.814 8.282  2.688  0.197  -0.005 C16 A1I45 13 
A1I45 O1  O1  O 0 1 N N N N N N 4.972  29.327 5.304  0.171  1.946  0.003  O1  A1I45 14 
A1I45 C5  C14 C 0 1 Y N N N N N 5.703  26.997 7.934  1.103  -1.463 0.009  C5  A1I45 15 
A1I45 N   N1  N 0 1 Y N N N N N 5.278  26.958 9.233  2.341  -2.031 0.012  N   A1I45 16 
A1I45 C4  C15 C 0 1 Y N N N N N 4.428  28.049 9.462  3.322  -1.056 0.004  C4  A1I45 17 
A1I45 C   C16 C 0 1 Y N N N N N 3.474  29.967 8.319  3.452  1.366  -0.014 C   A1I45 18 
A1I45 O   O2  O 0 1 N N N N N N 3.306  30.750 7.220  2.842  2.580  -0.022 O   A1I45 19 
A1I45 N2  N2  N 0 1 N N N N N N 6.267  27.475 5.344  -1.126 0.131  0.002  N2  A1I45 20 
A1I45 C6  C17 C 0 1 N N N N N N 6.801  26.392 6.003  -1.237 -1.169 0.002  C6  A1I45 21 
A1I45 N1  N3  N 0 1 N N N N N N 6.540  26.101 7.342  -0.165 -1.984 0.006  N1  A1I45 22 
A1I45 H1  H1  H 0 1 N N N N N N 2.186  31.202 9.517  5.427  2.184  -0.037 H1  A1I45 23 
A1I45 H2  H2  H 0 1 N N N N N N 2.447  29.836 11.545 6.535  -0.012 -0.020 H2  A1I45 24 
A1I45 H3  H3  H 0 1 N N N N N N 3.874  27.827 11.530 5.209  -2.075 0.005  H3  A1I45 25 
A1I45 H4  H4  H 0 1 N N N N N N 8.618  26.077 4.968  -2.740 -2.397 0.890  H4  A1I45 26 
A1I45 H5  H5  H 0 1 N N N N N N 7.183  25.262 4.257  -2.736 -2.398 -0.890 H5  A1I45 27 
A1I45 H6  H6  H 0 1 N N N N N N 9.963  24.977 6.601  -3.749 -0.576 -2.135 H6  A1I45 28 
A1I45 H7  H7  H 0 1 N N N N N N 10.602 22.882 7.720  -5.441 1.213  -2.139 H7  A1I45 29 
A1I45 H8  H8  H 0 1 N N N N N N 9.101  20.927 7.640  -6.291 2.109  -0.009 H8  A1I45 30 
A1I45 H9  H9  H 0 1 N N N N N N 6.953  21.081 6.436  -5.449 1.215  2.126  H9  A1I45 31 
A1I45 H10 H10 H 0 1 N N N N N N 6.313  23.176 5.316  -3.765 -0.581 2.129  H10 A1I45 32 
A1I45 H11 H11 H 0 1 N N N N N N 5.532  26.265 9.908  2.511  -2.986 0.013  H11 A1I45 33 
A1I45 H12 H12 H 0 1 N N N N N N 3.808  30.393 6.497  2.667  2.938  0.859  H12 A1I45 34 
A1I45 H13 H13 H 0 1 N N N N N N 6.929  25.313 7.819  -0.291 -2.946 0.006  H13 A1I45 35 
# 
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 
A1I45 C7  C8  SING N N 1  
A1I45 C7  C6  SING N N 2  
A1I45 O1  C14 DOUB N N 3  
A1I45 N2  C14 SING N N 4  
A1I45 N2  C6  DOUB N N 5  
A1I45 C13 C8  DOUB Y N 6  
A1I45 C13 C12 SING Y N 7  
A1I45 C8  C9  SING Y N 8  
A1I45 C14 C15 SING N N 9  
A1I45 C6  N1  SING N N 10 
A1I45 C12 C11 DOUB Y N 11 
A1I45 C9  C10 DOUB Y N 12 
A1I45 C11 C10 SING Y N 13 
A1I45 O   C   SING N N 14 
A1I45 C15 C5  DOUB Y N 15 
A1I45 C15 C16 SING Y N 16 
A1I45 N1  C5  SING N N 17 
A1I45 C5  N   SING Y N 18 
A1I45 C16 C   DOUB Y N 19 
A1I45 C16 C4  SING Y N 20 
A1I45 C   C1  SING Y N 21 
A1I45 N   C4  SING Y N 22 
A1I45 C4  C3  DOUB Y N 23 
A1I45 C1  C2  DOUB Y N 24 
A1I45 C3  C2  SING Y N 25 
A1I45 C1  H1  SING N N 26 
A1I45 C2  H2  SING N N 27 
A1I45 C3  H3  SING N N 28 
A1I45 C7  H4  SING N N 29 
A1I45 C7  H5  SING N N 30 
A1I45 C9  H6  SING N N 31 
A1I45 C10 H7  SING N N 32 
A1I45 C11 H8  SING N N 33 
A1I45 C12 H9  SING N N 34 
A1I45 C13 H10 SING N N 35 
A1I45 N   H11 SING N N 36 
A1I45 O   H12 SING N N 37 
A1I45 N1  H13 SING N N 38 
# 
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 
A1I45 InChI            InChI                1.06  "InChI=1S/C17H13N3O2/c21-12-8-4-7-11-14(12)15-16(18-11)19-13(20-17(15)22)9-10-5-2-1-3-6-10/h1-8,21H,9H2,(H2,18,19,20,22)" 
A1I45 InChIKey         InChI                1.06  HYNXJMDEJSMHIV-UHFFFAOYSA-N                                                                                               
A1I45 SMILES_CANONICAL CACTVS               3.385 "Oc1cccc2[nH]c3NC(=NC(=O)c3c12)Cc4ccccc4"                                                                                 
A1I45 SMILES           CACTVS               3.385 "Oc1cccc2[nH]c3NC(=NC(=O)c3c12)Cc4ccccc4"                                                                                 
A1I45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2=NC(=O)c3c4c(cccc4O)[nH]c3N2"                                                                               
A1I45 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2=NC(=O)c3c4c(cccc4O)[nH]c3N2"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1I45 
_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-oxidanyl-2-(phenylmethyl)-1,9-dihydropyrimido[4,5-b]indol-4-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 
A1I45 "Create component" 2025-03-03 PDBE 
A1I45 "Initial release"  2025-05-14 RCSB 
# 
