data_A1IOO
# 
_chem_comp.id                                    A1IOO 
_chem_comp.name                                  "3-[5-bromanyl-2-methyl-1-(phenylcarbonyl)indol-3-yl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Br N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-13 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        386.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IOO 
_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        9GOW 
_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 
A1IOO C1  C1  C  0 1 N N N N N N -8.308  39.388 -17.069 -1.586 3.038  0.120  C1  A1IOO 1  
A1IOO C10 C2  C  0 1 Y N N N N N -14.260 40.576 -17.360 0.535  -2.636 0.644  C10 A1IOO 2  
A1IOO C11 C3  C  0 1 Y N N N N N -13.314 39.610 -17.630 -0.573 -1.844 0.852  C11 A1IOO 3  
A1IOO C12 C4  C  0 1 Y N N N N N -11.982 39.900 -17.346 -0.529 -0.491 0.536  C12 A1IOO 4  
A1IOO C13 C5  C  0 1 N N N N N N -10.731 37.805 -18.005 -2.709 0.411  1.093  C13 A1IOO 5  
A1IOO C14 C6  C  0 1 Y N N N N N -11.948 36.945 -17.960 -3.790 -0.026 0.187  C14 A1IOO 6  
A1IOO C15 C7  C  0 1 Y N N N N N -12.486 36.440 -19.135 -3.534 -0.215 -1.172 C15 A1IOO 7  
A1IOO C16 C8  C  0 1 Y N N N N N -13.629 35.658 -19.094 -4.549 -0.624 -2.012 C16 A1IOO 8  
A1IOO C17 C9  C  0 1 Y N N N N N -14.242 35.387 -17.892 -5.819 -0.848 -1.510 C17 A1IOO 9  
A1IOO C18 C10 C  0 1 Y N N N N N -13.720 35.896 -16.724 -6.080 -0.662 -0.164 C18 A1IOO 10 
A1IOO C19 C11 C  0 1 Y N N N N N -12.575 36.676 -16.751 -5.073 -0.259 0.688  C19 A1IOO 11 
A1IOO C2  C12 C  0 1 Y N N N N N -9.708  39.888 -17.053 -0.887 1.704  0.174  C2  A1IOO 12 
A1IOO C3  C13 C  0 1 Y N N N N N -10.163 41.113 -16.643 0.376  1.481  -0.215 C3  A1IOO 13 
A1IOO C4  C14 C  0 1 N N N N N N -9.338  42.257 -16.080 1.334  2.501  -0.774 C4  A1IOO 14 
A1IOO C5  C15 C  0 1 N N N N N N -9.385  42.349 -14.561 2.121  3.142  0.370  C5  A1IOO 15 
A1IOO C6  C16 C  0 1 N N N N N N -9.016  43.693 -13.937 3.079  4.162  -0.188 C6  A1IOO 16 
A1IOO C7  C17 C  0 1 Y N N N N N -11.590 41.141 -16.810 0.651  0.057  0.005  C7  A1IOO 17 
A1IOO C8  C18 C  0 1 Y N N N N N -12.562 42.115 -16.550 1.766  -0.757 -0.201 C8  A1IOO 18 
A1IOO C9  C19 C  0 1 Y N N N N N -13.873 41.803 -16.831 1.702  -2.095 0.119  C9  A1IOO 19 
A1IOO N1  N1  N  0 1 Y N N N N N -10.811 39.112 -17.505 -1.450 0.536  0.628  N1  A1IOO 20 
A1IOO O1  O1  O  0 1 N N N N N N -9.669  44.700 -14.285 3.128  4.357  -1.380 O1  A1IOO 21 
A1IOO O2  O2  O  0 1 N N N N N N -8.104  43.719 -13.081 3.879  4.855  0.638  O2  A1IOO 22 
A1IOO O3  O3  O  0 1 N N N N N N -9.693  37.383 -18.479 -2.954 0.658  2.257  O3  A1IOO 23 
A1IOO BR1 BR1 BR 0 0 N N N N N N -15.227 43.096 -16.485 3.212  -3.201 -0.151 BR1 A1IOO 24 
A1IOO H1  H1  H  0 1 N N N N N N -7.840  39.638 -18.032 -2.084 3.149  -0.843 H1  A1IOO 25 
A1IOO H2  H2  H  0 1 N N N N N N -7.741  39.859 -16.252 -2.324 3.094  0.920  H2  A1IOO 26 
A1IOO H3  H3  H  0 1 N N N N N N -8.307  38.296 -16.934 -0.854 3.837  0.245  H3  A1IOO 27 
A1IOO H9  H4  H  0 1 N N N N N N -15.303 40.380 -17.560 0.498  -3.685 0.895  H9  A1IOO 28 
A1IOO H10 H5  H  0 1 N N N N N N -13.598 38.656 -18.050 -1.476 -2.274 1.260  H10 A1IOO 29 
A1IOO H11 H6  H  0 1 N N N N N N -12.014 36.657 -20.082 -2.543 -0.041 -1.565 H11 A1IOO 30 
A1IOO H12 H7  H  0 1 N N N N N N -14.041 35.259 -20.009 -4.352 -0.770 -3.064 H12 A1IOO 31 
A1IOO H13 H8  H  0 1 N N N N N N -15.132 34.776 -17.865 -6.609 -1.168 -2.172 H13 A1IOO 32 
A1IOO H14 H9  H  0 1 N N N N N N -14.205 35.686 -15.782 -7.074 -0.837 0.221  H14 A1IOO 33 
A1IOO H15 H10 H  0 1 N N N N N N -12.171 37.074 -15.832 -5.278 -0.119 1.739  H15 A1IOO 34 
A1IOO H4  H11 H  0 1 N N N N N N -8.291  42.116 -16.388 2.025  2.013  -1.461 H4  A1IOO 35 
A1IOO H5  H12 H  0 1 N N N N N N -9.720  43.200 -16.498 0.775  3.271  -1.307 H5  A1IOO 36 
A1IOO H6  H13 H  0 1 N N N N N N -10.410 42.107 -14.245 1.431  3.631  1.058  H6  A1IOO 37 
A1IOO H7  H14 H  0 1 N N N N N N -8.691  41.595 -14.161 2.680  2.372  0.903  H7  A1IOO 38 
A1IOO H8  H15 H  0 1 N N N N N N -12.292 43.078 -16.143 2.675  -0.339 -0.609 H8  A1IOO 39 
A1IOO H16 H16 H  0 1 N N N N N N -8.000  44.605 -12.755 4.477  5.499  0.233  H16 A1IOO 40 
# 
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 
A1IOO C15 C16 DOUB Y N 1  
A1IOO C15 C14 SING Y N 2  
A1IOO C16 C17 SING Y N 3  
A1IOO O3  C13 DOUB N N 4  
A1IOO C13 C14 SING N N 5  
A1IOO C13 N1  SING N N 6  
A1IOO C14 C19 DOUB Y N 7  
A1IOO C17 C18 DOUB Y N 8  
A1IOO C11 C10 DOUB Y N 9  
A1IOO C11 C12 SING Y N 10 
A1IOO N1  C12 SING Y N 11 
A1IOO N1  C2  SING Y N 12 
A1IOO C10 C9  SING Y N 13 
A1IOO C12 C7  DOUB Y N 14 
A1IOO C1  C2  SING N N 15 
A1IOO C2  C3  DOUB Y N 16 
A1IOO C9  C8  DOUB Y N 17 
A1IOO C9  BR1 SING N N 18 
A1IOO C7  C3  SING Y N 19 
A1IOO C7  C8  SING Y N 20 
A1IOO C19 C18 SING Y N 21 
A1IOO C3  C4  SING N N 22 
A1IOO C4  C5  SING N N 23 
A1IOO C5  C6  SING N N 24 
A1IOO O1  C6  DOUB N N 25 
A1IOO C6  O2  SING N N 26 
A1IOO C1  H1  SING N N 27 
A1IOO C1  H2  SING N N 28 
A1IOO C1  H3  SING N N 29 
A1IOO C10 H9  SING N N 30 
A1IOO C11 H10 SING N N 31 
A1IOO C15 H11 SING N N 32 
A1IOO C16 H12 SING N N 33 
A1IOO C17 H13 SING N N 34 
A1IOO C18 H14 SING N N 35 
A1IOO C19 H15 SING N N 36 
A1IOO C4  H4  SING N N 37 
A1IOO C4  H5  SING N N 38 
A1IOO C5  H6  SING N N 39 
A1IOO C5  H7  SING N N 40 
A1IOO C8  H8  SING N N 41 
A1IOO O2  H16 SING N N 42 
# 
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 
A1IOO InChI            InChI                1.06  "InChI=1S/C19H16BrNO3/c1-12-15(8-10-18(22)23)16-11-14(20)7-9-17(16)21(12)19(24)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,22,23)" 
A1IOO InChIKey         InChI                1.06  JNJZEKLLVASXOS-UHFFFAOYSA-N                                                                                                     
A1IOO SMILES_CANONICAL CACTVS               3.385 "Cc1n(C(=O)c2ccccc2)c3ccc(Br)cc3c1CCC(O)=O"                                                                                     
A1IOO SMILES           CACTVS               3.385 "Cc1n(C(=O)c2ccccc2)c3ccc(Br)cc3c1CCC(O)=O"                                                                                     
A1IOO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c2cc(ccc2n1C(=O)c3ccccc3)Br)CCC(=O)O"                                                                                     
A1IOO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c2cc(ccc2n1C(=O)c3ccccc3)Br)CCC(=O)O"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IOO 
_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        "3-[5-bromanyl-2-methyl-1-(phenylcarbonyl)indol-3-yl]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IOO "Create component" 2024-09-13 PDBE 
A1IOO "Initial release"  2025-09-17 RCSB 
# 
