data_A1AOO
# 
_chem_comp.id                                    A1AOO 
_chem_comp.name                                  "1-[(8-methylnaphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        315.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOO 
_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        7H6D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AOO N1  N1  N 0 1 Y N N N N N -26.602 20.939 7.215  1.319  -0.197 0.501  N1  A1AOO 1  
A1AOO C4  C1  C 0 1 N N N N N N -26.336 21.098 5.780  -0.062 -0.100 0.981  C4  A1AOO 2  
A1AOO C5  C2  C 0 1 Y N N N N N -25.630 20.593 8.159  2.173  0.862  0.303  C5  A1AOO 3  
A1AOO C6  C3  C 0 1 Y N N N N N -26.044 22.522 5.352  -0.999 -0.019 -0.196 C6  A1AOO 4  
A1AOO C7  C4  C 0 1 Y N N N N N -26.246 20.595 9.425  3.395  0.336  -0.161 C7  A1AOO 5  
A1AOO C8  C5  C 0 1 N N N N N N -29.052 21.658 7.316  1.406  -2.718 0.261  C8  A1AOO 6  
A1AOO C15 C6  C 0 1 Y N N N N N -24.293 20.264 8.006  2.040  2.237  0.471  C15 A1AOO 7  
A1AOO C17 C7  C 0 1 Y N N N N N -26.003 24.829 6.083  -1.378 -0.133 -2.561 C17 A1AOO 8  
A1AOO C20 C8  C 0 1 Y N N N N N -24.861 24.789 2.576  -4.592 0.601  -0.916 C20 A1AOO 9  
A1AOO C21 C9  C 0 1 Y N N N N N -25.587 25.254 4.864  -2.706 0.123  -2.405 C21 A1AOO 10 
A1AOO C22 C10 C 0 1 N N N N N N -25.490 20.539 2.958  -1.981 0.385  2.496  C22 A1AOO 11 
A1AOO C24 C11 C 0 1 Y N N N N N -24.147 19.924 10.394 4.304  2.547  -0.275 C24 A1AOO 12 
A1AOO C2  C12 C 0 1 Y N N N N N -27.800 21.153 7.896  1.978  -1.367 0.178  C2  A1AOO 13 
A1AOO C3  C13 C 0 1 Y N N N N N -27.596 20.977 9.232  3.240  -1.069 -0.233 C3  A1AOO 14 
A1AOO C9  C14 C 0 1 Y N N N N N -25.542 22.920 4.046  -2.363 0.254  0.004  C9  A1AOO 15 
A1AOO O10 O1  O 0 1 N N N N N N -29.841 22.395 7.952  2.050  -3.675 -0.123 O10 A1AOO 16 
A1AOO C11 C15 C 0 1 Y N N N N N -25.279 22.030 2.945  -2.885 0.458  1.292  C11 A1AOO 17 
A1AOO C12 C16 C 0 1 Y N N N N N -25.329 24.328 3.825  -3.228 0.327  -1.116 C12 A1AOO 18 
A1AOO O13 O2  O 0 1 N N N N N N -29.271 21.318 6.054  0.167  -2.896 0.762  O13 A1AOO 19 
A1AOO C14 C17 C 0 1 Y N N N N N -26.210 23.485 6.332  -0.527 -0.205 -1.460 C14 A1AOO 20 
A1AOO C16 C18 C 0 1 Y N N N N N -25.480 20.267 10.546 4.459  1.202  -0.447 C16 A1AOO 21 
A1AOO C18 C19 C 0 1 Y N N N N N -24.584 23.915 1.575  -5.062 0.792  0.346  C18 A1AOO 22 
A1AOO C19 C20 C 0 1 Y N N N N N -24.789 22.557 1.760  -4.211 0.721  1.448  C19 A1AOO 23 
A1AOO C23 C21 C 0 1 Y N N N N N -23.559 19.918 9.135  3.100  3.068  0.182  C23 A1AOO 24 
A1AOO H27 H1  H 0 1 N N N N N N -25.467 20.475 5.520  -0.302 -0.981 1.576  H27 A1AOO 25 
A1AOO H26 H2  H 0 1 N N N N N N -27.218 20.746 5.225  -0.171 0.794  1.595  H26 A1AOO 26 
A1AOO H30 H3  H 0 1 N N N N N N -23.831 20.276 7.030  1.108  2.652  0.826  H30 A1AOO 27 
A1AOO H32 H4  H 0 1 N N N N N N -26.175 25.550 6.869  -0.980 -0.289 -3.552 H32 A1AOO 28 
A1AOO H35 H5  H 0 1 N N N N N N -24.722 25.848 2.415  -5.263 0.660  -1.760 H35 A1AOO 29 
A1AOO H36 H6  H 0 1 N N N N N N -25.451 26.310 4.684  -3.355 0.170  -3.267 H36 A1AOO 30 
A1AOO H38 H7  H 0 1 N N N N N N -26.511 20.310 2.620  -1.354 1.275  2.534  H38 A1AOO 31 
A1AOO H37 H8  H 0 1 N N N N N N -24.765 20.060 2.284  -2.586 0.327  3.401  H37 A1AOO 32 
A1AOO H39 H9  H 0 1 N N N N N N -25.348 20.158 3.980  -1.350 -0.501 2.423  H39 A1AOO 33 
A1AOO H41 H10 H 0 1 N N N N N N -23.560 19.659 11.261 5.125  3.212  -0.497 H41 A1AOO 34 
A1AOO H25 H11 H 0 1 N N N N N N -28.335 21.106 10.009 3.991  -1.778 -0.550 H25 A1AOO 35 
A1AOO H28 H12 H 0 1 N N N N N N -30.081 21.714 5.755  -0.137 -3.808 0.866  H28 A1AOO 36 
A1AOO H29 H13 H 0 1 N N N N N N -26.511 23.177 7.322  0.522  -0.410 -1.611 H29 A1AOO 37 
A1AOO H31 H14 H 0 1 N N N N N N -25.926 20.281 11.529 5.398  0.807  -0.803 H31 A1AOO 38 
A1AOO H33 H15 H 0 1 N N N N N N -24.203 24.279 0.632  -6.111 1.002  0.497  H33 A1AOO 39 
A1AOO H34 H16 H 0 1 N N N N N N -24.558 21.882 0.949  -4.610 0.877  2.439  H34 A1AOO 40 
A1AOO H40 H17 H 0 1 N N N N N N -22.520 19.641 9.032  2.994  4.135  0.313  H40 A1AOO 41 
# 
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 
A1AOO N1  C4  SING N N 1  
A1AOO N1  C5  SING Y N 2  
A1AOO N1  C2  SING Y N 3  
A1AOO C2  C3  DOUB Y N 4  
A1AOO C2  C8  SING N N 5  
A1AOO C3  C7  SING Y N 6  
A1AOO C4  C6  SING N N 7  
A1AOO C5  C7  DOUB Y N 8  
A1AOO C5  C15 SING Y N 9  
A1AOO C6  C14 DOUB Y N 10 
A1AOO C6  C9  SING Y N 11 
A1AOO C7  C16 SING Y N 12 
A1AOO C8  O13 SING N N 13 
A1AOO C8  O10 DOUB N N 14 
A1AOO C9  C12 DOUB Y N 15 
A1AOO C9  C11 SING Y N 16 
A1AOO C11 C19 DOUB Y N 17 
A1AOO C11 C22 SING N N 18 
A1AOO C12 C21 SING Y N 19 
A1AOO C12 C20 SING Y N 20 
A1AOO C14 C17 SING Y N 21 
A1AOO C15 C23 DOUB Y N 22 
A1AOO C16 C24 DOUB Y N 23 
A1AOO C17 C21 DOUB Y N 24 
A1AOO C18 C20 DOUB Y N 25 
A1AOO C18 C19 SING Y N 26 
A1AOO C23 C24 SING Y N 27 
A1AOO C4  H27 SING N N 28 
A1AOO C4  H26 SING N N 29 
A1AOO C15 H30 SING N N 30 
A1AOO C17 H32 SING N N 31 
A1AOO C20 H35 SING N N 32 
A1AOO C21 H36 SING N N 33 
A1AOO C22 H38 SING N N 34 
A1AOO C22 H37 SING N N 35 
A1AOO C22 H39 SING N N 36 
A1AOO C24 H41 SING N N 37 
A1AOO C3  H25 SING N N 38 
A1AOO O13 H28 SING N N 39 
A1AOO C14 H29 SING N N 40 
A1AOO C16 H31 SING N N 41 
A1AOO C18 H33 SING N N 42 
A1AOO C19 H34 SING N N 43 
A1AOO C23 H40 SING N N 44 
# 
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 
A1AOO SMILES           ACDLabs              12.01 "O=C(O)c1cc2ccccc2n1Cc1cccc2cccc(C)c21"                                                                                    
A1AOO InChI            InChI                1.06  "InChI=1S/C21H17NO2/c1-14-6-4-8-15-9-5-10-17(20(14)15)13-22-18-11-3-2-7-16(18)12-19(22)21(23)24/h2-12H,13H2,1H3,(H,23,24)" 
A1AOO InChIKey         InChI                1.06  CADUYJSOORIVGY-UHFFFAOYSA-N                                                                                                
A1AOO SMILES_CANONICAL CACTVS               3.385 "Cc1cccc2cccc(Cn3c(cc4ccccc34)C(O)=O)c12"                                                                                  
A1AOO SMILES           CACTVS               3.385 "Cc1cccc2cccc(Cn3c(cc4ccccc34)C(O)=O)c12"                                                                                  
A1AOO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc2c1c(ccc2)Cn3c4ccccc4cc3C(=O)O"                                                                                    
A1AOO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc2c1c(ccc2)Cn3c4ccccc4cc3C(=O)O"                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AOO "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(8-methylnaphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid" 
A1AOO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(8-methylnaphthalen-1-yl)methyl]indole-2-carboxylic 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 
A1AOO "Create component" 2024-04-19 RCSB 
A1AOO "Initial release"  2025-03-05 RCSB 
# 
