data_A1EBO
# 
_chem_comp.id                                    A1EBO 
_chem_comp.name                                  2-isoquinolin-2-ium-2-yl-1-phenyl-ethanone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "SR-01000389062 " 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        248.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EBO 
_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        9JF3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EBO C10 C1  C 0 1 Y N N N N N 97.031  102.719 98.867  -2.751 0.504  -0.365 C10 A1EBO 1  
A1EBO C13 C2  C 0 1 Y N N N N N 100.832 98.949  102.862 3.664  -0.246 -1.072 C13 A1EBO 2  
A1EBO C15 C3  C 0 1 Y N N N N N 102.892 97.737  102.852 5.784  0.317  -0.109 C15 A1EBO 3  
A1EBO C17 C4  C 0 1 Y N N N N N 102.611 99.622  101.413 3.802  0.518  1.218  C17 A1EBO 4  
A1EBO C01 C5  C 0 1 N N N N N N 100.465 100.936 101.377 1.575  -0.048 0.264  C01 A1EBO 5  
A1EBO C02 C6  C 0 1 N N N N N N 98.948  100.812 101.430 0.753  -0.525 -0.906 C02 A1EBO 6  
A1EBO C03 C7  C 0 1 Y N N N N N 98.463  103.144 101.160 -1.149 -1.678 -0.001 C03 A1EBO 7  
A1EBO C04 C8  C 0 1 Y N N N N N 97.892  104.227 100.509 -2.453 -1.786 0.376  C04 A1EBO 8  
A1EBO C05 C9  C 0 1 Y N N N N N 97.150  104.000 99.316  -3.300 -0.677 0.199  C05 A1EBO 9  
A1EBO C06 C10 C 0 1 Y N N N N N 96.541  105.070 98.604  -4.654 -0.706 0.562  C06 A1EBO 10 
A1EBO C07 C11 C 0 1 Y N N N N N 95.828  104.804 97.443  -5.424 0.401  0.367  C07 A1EBO 11 
A1EBO C08 C12 C 0 1 Y N N N N N 95.711  103.492 96.982  -4.887 1.561  -0.187 C08 A1EBO 12 
A1EBO C09 C13 C 0 1 Y N N N N N 96.301  102.447 97.678  -3.574 1.627  -0.546 C09 A1EBO 13 
A1EBO C11 C14 C 0 1 Y N N N N N 97.648  101.671 99.604  -1.393 0.511  -0.719 C11 A1EBO 14 
A1EBO C12 C15 C 0 1 Y N N N N N 101.332 99.800  101.900 3.035  0.077  0.135  C12 A1EBO 15 
A1EBO C14 C16 C 0 1 Y N N N N N 101.613 97.918  103.339 5.034  -0.126 -1.185 C14 A1EBO 16 
A1EBO C16 C17 C 0 1 Y N N N N N 103.390 98.590  101.889 5.168  0.643  1.086  C16 A1EBO 17 
A1EBO N01 N1  N 1 1 Y N N N N N 98.336  101.908 100.706 -0.661 -0.562 -0.526 N01 A1EBO 18 
A1EBO O01 O1  O 0 1 N N N N N N 100.965 101.908 100.927 1.032  0.233  1.311  O01 A1EBO 19 
A1EBO H1  H1  H 0 1 N N N N N N 99.831  99.090  103.241 3.080  -0.592 -1.911 H1  A1EBO 20 
A1EBO H2  H2  H 0 1 N N N N N N 103.503 96.928  103.225 6.856  0.408  -0.204 H2  A1EBO 21 
A1EBO H3  H3  H 0 1 N N N N N N 103.001 100.291 100.660 3.322  0.773  2.152  H3  A1EBO 22 
A1EBO H4  H4  H 0 1 N N N N N N 98.617  100.838 102.479 0.886  0.158  -1.745 H4  A1EBO 23 
A1EBO H5  H5  H 0 1 N N N N N N 98.644  99.859  100.973 1.078  -1.524 -1.195 H5  A1EBO 24 
A1EBO H6  H6  H 0 1 N N N N N N 99.028  103.315 102.064 -0.493 -2.526 0.131  H6  A1EBO 25 
A1EBO H7  H7  H 0 1 N N N N N N 98.008  105.227 100.901 -2.829 -2.705 0.801  H7  A1EBO 26 
A1EBO H8  H8  H 0 1 N N N N N N 96.633  106.084 98.965  -5.084 -1.599 0.992  H8  A1EBO 27 
A1EBO H9  H9  H 0 1 N N N N N N 95.364  105.612 96.897  -6.468 0.379  0.645  H9  A1EBO 28 
A1EBO H10 H10 H 0 1 N N N N N N 95.157  103.289 96.077  -5.520 2.424  -0.331 H10 A1EBO 29 
A1EBO H11 H11 H 0 1 N N N N N N 96.206  101.433 97.319  -3.172 2.533  -0.973 H11 A1EBO 30 
A1EBO H12 H12 H 0 1 N N N N N N 97.551  100.654 99.253  -0.950 1.396  -1.151 H12 A1EBO 31 
A1EBO H13 H13 H 0 1 N N N N N N 101.224 97.251  104.094 5.521  -0.379 -2.115 H13 A1EBO 32 
A1EBO H14 H14 H 0 1 N N N N N N 104.391 98.449  101.508 5.761  0.984  1.922  H14 A1EBO 33 
# 
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 
A1EBO C08 C07 DOUB Y N 1  
A1EBO C08 C09 SING Y N 2  
A1EBO C07 C06 SING Y N 3  
A1EBO C09 C10 DOUB Y N 4  
A1EBO C06 C05 DOUB Y N 5  
A1EBO C10 C05 SING Y N 6  
A1EBO C10 C11 SING Y N 7  
A1EBO C05 C04 SING Y N 8  
A1EBO C11 N01 DOUB Y N 9  
A1EBO C04 C03 DOUB Y N 10 
A1EBO N01 C03 SING Y N 11 
A1EBO N01 C02 SING N N 12 
A1EBO O01 C01 DOUB N N 13 
A1EBO C01 C02 SING N N 14 
A1EBO C01 C12 SING N N 15 
A1EBO C17 C16 DOUB Y N 16 
A1EBO C17 C12 SING Y N 17 
A1EBO C16 C15 SING Y N 18 
A1EBO C12 C13 DOUB Y N 19 
A1EBO C15 C14 DOUB Y N 20 
A1EBO C13 C14 SING Y N 21 
A1EBO C13 H1  SING N N 22 
A1EBO C15 H2  SING N N 23 
A1EBO C17 H3  SING N N 24 
A1EBO C02 H4  SING N N 25 
A1EBO C02 H5  SING N N 26 
A1EBO C03 H6  SING N N 27 
A1EBO C04 H7  SING N N 28 
A1EBO C06 H8  SING N N 29 
A1EBO C07 H9  SING N N 30 
A1EBO C08 H10 SING N N 31 
A1EBO C09 H11 SING N N 32 
A1EBO C11 H12 SING N N 33 
A1EBO C14 H13 SING N N 34 
A1EBO C16 H14 SING N N 35 
# 
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 
A1EBO InChI            InChI                1.06  "InChI=1S/C17H14NO/c19-17(15-7-2-1-3-8-15)13-18-11-10-14-6-4-5-9-16(14)12-18/h1-12H,13H2/q+1" 
A1EBO InChIKey         InChI                1.06  LIAJGECMVWAMNA-UHFFFAOYSA-N                                                                   
A1EBO SMILES_CANONICAL CACTVS               3.385 "O=C(C[n+]1ccc2ccccc2c1)c3ccccc3"                                                             
A1EBO SMILES           CACTVS               3.385 "O=C(C[n+]1ccc2ccccc2c1)c3ccccc3"                                                             
A1EBO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)C[n+]2ccc3ccccc3c2"                                                           
A1EBO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)C[n+]2ccc3ccccc3c2"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EBO 
_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        2-isoquinolin-2-ium-2-yl-1-phenyl-ethanone 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EBO "Create component" 2024-09-09 PDBC 
A1EBO "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EBO 
_pdbx_chem_comp_synonyms.name         "SR-01000389062 " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
