data_A1ITG
# 
_chem_comp.id                                    A1ITG 
_chem_comp.name                                  "1,2,3,4-tetrakis(bromanyl)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 Br4 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-30 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        594.917 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITG 
_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        9H96 
_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 
A1ITG C13  C1  C  0 1 Y N N N N N 3.922 -15.566 -15.510 -1.775 0.875  -0.014 C13  A1ITG 1  
A1ITG C25  C2  C  0 1 N N N N N N 8.028 -15.117 -11.345 3.340  2.848  1.362  C25  A1ITG 2  
A1ITG C02  C3  C  0 1 Y N N N N N 4.727 -15.847 -14.454 -0.409 1.137  -0.024 C02  A1ITG 3  
A1ITG C03  C4  C  0 1 Y N N N N N 4.201 -15.969 -13.208 0.498  0.086  -0.023 C03  A1ITG 4  
A1ITG C04  C5  C  0 1 Y N N N N N 4.826 -16.255 -11.918 1.982  0.058  -0.034 C04  A1ITG 5  
A1ITG C05  C6  C  0 1 Y N N N N N 3.829 -16.309 -10.973 2.404  -1.262 -0.032 C05  A1ITG 6  
A1ITG C06  C7  C  0 1 N N N N N N 2.514 -16.127 -11.571 1.212  -2.131 -0.016 C06  A1ITG 7  
A1ITG C08  C8  C  0 1 Y N N N N N 2.810 -15.880 -13.009 0.025  -1.238 -0.013 C08  A1ITG 8  
A1ITG C09  C9  C  0 1 Y N N N N N 1.987 -15.593 -14.118 -1.339 -1.487 -0.003 C09  A1ITG 9  
A1ITG C11  C10 C  0 1 Y N N N N N 2.532 -15.408 -15.329 -2.237 -0.425 -0.004 C11  A1ITG 10 
A1ITG C15  C11 C  0 1 Y N N N N N 4.443 -16.569 -9.706  3.861  -1.208 -0.049 C15  A1ITG 11 
A1ITG C16  C12 C  0 1 N N N N N N 3.853 -16.797 -8.353  4.866  -2.277 -0.063 C16  A1ITG 12 
A1ITG C18  C13 C  0 1 N N N N N N 4.732 -17.065 -7.194  6.288  -1.821 -0.355 C18  A1ITG 13 
A1ITG C19  C14 C  0 1 N N N N N N 6.129 -17.580 -7.469  6.551  -0.531 0.429  C19  A1ITG 14 
A1ITG C20  C15 C  0 1 N N N N N N 6.813 -16.967 -8.712  5.647  0.600  -0.069 C20  A1ITG 15 
A1ITG C21  C16 C  0 1 Y N N N N N 5.819 -16.637 -9.920  4.212  0.134  -0.055 C21  A1ITG 16 
A1ITG C23  C17 C  0 1 N N N N N N 7.390 -16.436 -11.787 3.049  2.328  -0.047 C23  A1ITG 17 
A1ITG C24  C18 C  0 1 N N N N N N 8.266 -17.661 -11.616 4.103  2.865  -1.017 C24  A1ITG 18 
A1ITG N22  N1  N  0 1 Y N N N N N 6.054 -16.425 -11.232 3.089  0.864  -0.045 N22  A1ITG 19 
A1ITG O07  O1  O  0 1 N N N N N N 1.434 -16.166 -11.164 1.202  -3.345 -0.006 O07  A1ITG 20 
A1ITG O17  O2  O  0 1 N N N N N N 2.659 -16.798 -8.229  4.584  -3.439 0.143  O17  A1ITG 21 
A1ITG BR01 BR1 BR 0 0 N N N N N N 6.664 -15.957 -14.714 0.213  2.923  -0.038 BR01 A1ITG 22 
A1ITG BR10 BR2 BR 0 0 N N N N N N 0.078 -15.507 -13.904 -1.976 -3.268 0.011  BR10 A1ITG 23 
A1ITG BR12 BR3 BR 0 0 N N N N N N 1.437 -15.011 -16.795 -4.098 -0.764 0.008  BR12 A1ITG 24 
A1ITG BR14 BR4 BR 0 0 N N N N N N 4.656 -15.331 -17.185 -3.007 2.310  -0.008 BR14 A1ITG 25 
A1ITG H251 H1  H  0 0 N N N N N N 9.055 -15.057 -11.735 4.362  2.590  1.640  H251 A1ITG 26 
A1ITG H253 H2  H  0 0 N N N N N N 7.438 -14.275 -11.736 3.220  3.931  1.382  H253 A1ITG 27 
A1ITG H252 H3  H  0 0 N N N N N N 8.050 -15.071 -10.246 2.646  2.392  2.068  H252 A1ITG 28 
A1ITG H182 H4  H  0 0 N N N N N N 4.834 -16.123 -6.635  6.992  -2.592 -0.041 H182 A1ITG 29 
A1ITG H181 H5  H  0 0 N N N N N N 4.226 -17.811 -6.564  6.402  -1.632 -1.422 H181 A1ITG 30 
A1ITG H192 H6  H  0 0 N N N N N N 6.754 -17.360 -6.591  6.354  -0.708 1.487  H192 A1ITG 31 
A1ITG H191 H7  H  0 0 N N N N N N 6.070 -18.669 -7.613  7.593  -0.240 0.302  H191 A1ITG 32 
A1ITG H202 H8  H  0 0 N N N N N N 7.306 -16.032 -8.407  5.755  1.466  0.583  H202 A1ITG 33 
A1ITG H201 H9  H  0 0 N N N N N N 7.569 -17.679 -9.074  5.932  0.872  -1.086 H201 A1ITG 34 
A1ITG H231 H10 H  0 0 N N N N N N 7.259 -16.332 -12.874 2.061  2.664  -0.362 H231 A1ITG 35 
A1ITG H241 H11 H  0 0 N N N N N N 9.239 -17.487 -12.100 5.098  2.651  -0.627 H241 A1ITG 36 
A1ITG H242 H12 H  0 0 N N N N N N 8.419 -17.855 -10.544 3.982  2.385  -1.988 H242 A1ITG 37 
A1ITG H243 H13 H  0 0 N N N N N N 7.776 -18.530 -12.080 3.980  3.943  -1.127 H243 A1ITG 38 
# 
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 
A1ITG C02  BR01 SING N N 1  
A1ITG C03  C02  DOUB Y N 2  
A1ITG C04  C03  SING N N 3  
A1ITG C05  C04  DOUB Y N 4  
A1ITG O07  C06  DOUB N N 5  
A1ITG C08  C06  SING N N 6  
A1ITG C09  C08  DOUB Y N 7  
A1ITG BR10 C09  SING N N 8  
A1ITG C11  C09  SING Y N 9  
A1ITG BR12 C11  SING N N 10 
A1ITG C13  C11  DOUB Y N 11 
A1ITG BR14 C13  SING N N 12 
A1ITG C06  C05  SING N N 13 
A1ITG C15  C05  SING Y N 14 
A1ITG C16  C15  SING N N 15 
A1ITG O17  C16  DOUB N N 16 
A1ITG C18  C16  SING N N 17 
A1ITG C19  C18  SING N N 18 
A1ITG C20  C19  SING N N 19 
A1ITG C21  C20  SING N N 20 
A1ITG N22  C21  SING Y N 21 
A1ITG C23  N22  SING N N 22 
A1ITG C24  C23  SING N N 23 
A1ITG C25  C23  SING N N 24 
A1ITG C02  C13  SING Y N 25 
A1ITG C03  C08  SING Y N 26 
A1ITG C04  N22  SING Y N 27 
A1ITG C15  C21  DOUB Y N 28 
A1ITG C25  H251 SING N N 29 
A1ITG C25  H253 SING N N 30 
A1ITG C25  H252 SING N N 31 
A1ITG C18  H182 SING N N 32 
A1ITG C18  H181 SING N N 33 
A1ITG C19  H192 SING N N 34 
A1ITG C19  H191 SING N N 35 
A1ITG C20  H202 SING N N 36 
A1ITG C20  H201 SING N N 37 
A1ITG C23  H231 SING N N 38 
A1ITG C24  H241 SING N N 39 
A1ITG C24  H242 SING N N 40 
A1ITG C24  H243 SING N N 41 
# 
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 
A1ITG InChI            InChI                1.06  "InChI=1S/C18H13Br4NO2/c1-6(2)23-7-4-3-5-8(24)9(7)12-17(23)10-11(18(12)25)14(20)16(22)15(21)13(10)19/h6H,3-5H2,1-2H3" 
A1ITG InChIKey         InChI                1.06  HCEYYNWPRCEIOJ-UHFFFAOYSA-N                                                                                           
A1ITG SMILES_CANONICAL CACTVS               3.385 "CC(C)n1c2CCCC(=O)c2c3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4c13"                                                               
A1ITG SMILES           CACTVS               3.385 "CC(C)n1c2CCCC(=O)c2c3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4c13"                                                               
A1ITG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1c2c(c3c1-c4c(c(c(c(c4Br)Br)Br)Br)C3=O)C(=O)CCC2"                                                              
A1ITG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)n1c2c(c3c1-c4c(c(c(c(c4Br)Br)Br)Br)C3=O)C(=O)CCC2"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1ITG 
_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        "1,2,3,4-tetrakis(bromanyl)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-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 
A1ITG "Create component" 2024-10-30 PDBE 
A1ITG "Initial release"  2025-08-27 RCSB 
# 
