data_A1AO5
# 
_chem_comp.id                                    A1AO5 
_chem_comp.name                                  "1-(2-methoxyethyl)-3-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_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                        359.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AO5 
_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        7H6C 
_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 
A1AO5 C4  C1  C 0 1 Y N N N N N -25.468 19.934 10.466 1.914  2.961  0.191  C4  A1AO5 1  
A1AO5 C5  C2  C 0 1 Y N N N N N -26.111 20.256 9.277  1.536  1.721  -0.316 C5  A1AO5 2  
A1AO5 C6  C3  C 0 1 Y N N N N N -25.407 20.378 8.065  0.200  1.513  -0.712 C6  A1AO5 3  
A1AO5 C7  C4  C 0 1 Y N N N N N -26.363 20.705 7.051  0.111  0.180  -1.180 C7  A1AO5 4  
A1AO5 C8  C5  C 0 1 Y N N N N N -27.588 20.788 7.669  1.344  -0.382 -1.068 C8  A1AO5 5  
A1AO5 C10 C6  C 0 1 N N N N N N -26.062 20.942 5.594  -1.128 -0.496 -1.708 C10 A1AO5 6  
A1AO5 C15 C7  C 0 1 Y N N N N N -26.066 23.418 5.972  -1.510 -2.293 -0.033 C15 A1AO5 7  
A1AO5 C17 C8  C 0 1 Y N N N N N -25.361 25.028 4.358  -3.295 -2.251 1.567  C17 A1AO5 8  
A1AO5 C20 C9  C 0 1 Y N N N N N -24.518 24.270 2.165  -4.845 -0.354 1.574  C20 A1AO5 9  
A1AO5 C21 C10 C 0 1 Y N N N N N -24.175 23.255 1.327  -5.235 0.836  1.042  C21 A1AO5 10 
A1AO5 C22 C11 C 0 1 Y N N N N N -24.406 21.939 1.684  -4.536 1.411  -0.018 C22 A1AO5 11 
A1AO5 C24 C12 C 0 1 N N N N N N -28.475 20.447 10.073 3.642  0.325  -0.270 C24 A1AO5 12 
A1AO5 C1  C13 C 0 1 Y N N N N N -24.105 19.678 10.429 0.980  3.967  0.306  C1  A1AO5 13 
A1AO5 C2  C14 C 0 1 Y N N N N N -23.397 19.788 9.239  -0.338 3.757  -0.079 C2  A1AO5 14 
A1AO5 C3  C15 C 0 1 Y N N N N N -24.043 20.131 8.064  -0.729 2.553  -0.589 C3  A1AO5 15 
A1AO5 N9  N1  N 0 1 Y N N N N N -27.434 20.555 9.037  2.220  0.550  -0.542 N9  A1AO5 16 
A1AO5 C11 C16 C 0 1 Y N N N N N -25.815 22.369 5.128  -1.897 -1.101 -0.562 C11 A1AO5 17 
A1AO5 C12 C17 C 0 1 N N N N N N -28.843 21.231 7.010  1.691  -1.758 -1.445 C12 A1AO5 18 
A1AO5 O13 O1  O 0 1 N N N N N N -29.432 22.209 7.735  2.921  -2.241 -1.178 O13 A1AO5 19 
A1AO5 O14 O2  O 0 1 N N N N N N -29.266 20.867 5.897  0.868  -2.463 -1.997 O14 A1AO5 20 
A1AO5 C16 C18 C 0 1 Y N N N N N -25.858 24.736 5.586  -2.209 -2.868 1.027  C16 A1AO5 21 
A1AO5 C18 C19 C 0 1 Y N N N N N -25.265 22.640 3.840  -3.018 -0.437 -0.035 C18 A1AO5 22 
A1AO5 C19 C20 C 0 1 Y N N N N N -25.052 24.000 3.449  -3.728 -1.021 1.043  C19 A1AO5 23 
A1AO5 C23 C21 C 0 1 Y N N N N N -24.934 21.627 2.908  -3.447 0.796  -0.555 C23 A1AO5 24 
A1AO5 C25 C22 C 0 1 N N N N N N -29.047 19.023 10.080 3.812  -0.199 1.157  C25 A1AO5 25 
A1AO5 O26 O3  O 0 1 N N N N N N -29.452 18.656 8.749  5.199  -0.418 1.422  O26 A1AO5 26 
A1AO5 C27 C23 C 0 1 N N N N N N -29.342 17.265 8.368  5.469  -0.911 2.736  C27 A1AO5 27 
A1AO5 H31 H1  H 0 1 N N N N N N -26.016 19.884 11.396 2.935  3.132  0.498  H31 A1AO5 28 
A1AO5 H33 H2  H 0 1 N N N N N N -25.161 20.360 5.349  -1.753 0.238  -2.218 H33 A1AO5 29 
A1AO5 H32 H3  H 0 1 N N N N N N -26.916 20.555 5.019  -0.843 -1.280 -2.409 H32 A1AO5 30 
A1AO5 H35 H4  H 0 1 N N N N N N -26.436 23.215 6.966  -0.652 -2.804 -0.443 H35 A1AO5 31 
A1AO5 H37 H5  H 0 1 N N N N N N -25.201 26.058 4.076  -3.827 -2.709 2.388  H37 A1AO5 32 
A1AO5 H38 H6  H 0 1 N N N N N N -24.382 25.293 1.848  -5.396 -0.788 2.396  H38 A1AO5 33 
A1AO5 H39 H7  H 0 1 N N N N N N -23.718 23.479 0.374  -6.099 1.342  1.447  H39 A1AO5 34 
A1AO5 H40 H8  H 0 1 N N N N N N -24.167 21.148 0.989  -4.867 2.356  -0.423 H40 A1AO5 35 
A1AO5 H43 H9  H 0 1 N N N N N N -28.037 20.671 11.057 4.035  -0.406 -0.976 H43 A1AO5 36 
A1AO5 H42 H10 H 0 1 N N N N N N -29.281 21.164 9.859  4.185  1.264  -0.379 H42 A1AO5 37 
A1AO5 H28 H11 H 0 1 N N N N N N -23.590 19.391 11.334 1.274  4.925  0.708  H28 A1AO5 38 
A1AO5 H29 H12 H 0 1 N N N N N N -22.333 19.604 9.231  -1.057 4.557  0.018  H29 A1AO5 39 
A1AO5 H30 H13 H 0 1 N N N N N N -23.483 20.206 7.144  -1.756 2.400  -0.887 H30 A1AO5 40 
A1AO5 H34 H14 H 0 1 N N N N N N -30.184 22.545 7.262  3.103  -3.153 -1.445 H34 A1AO5 41 
A1AO5 H36 H15 H 0 1 N N N N N N -26.094 25.537 6.271  -1.883 -3.818 1.426  H36 A1AO5 42 
A1AO5 H41 H16 H 0 1 N N N N N N -25.101 20.592 3.167  -2.916 1.254  -1.377 H41 A1AO5 43 
A1AO5 H45 H17 H 0 1 N N N N N N -28.277 18.322 10.434 3.418  0.532  1.862  H45 A1AO5 44 
A1AO5 H44 H18 H 0 1 N N N N N N -29.917 18.982 10.751 3.269  -1.138 1.266  H44 A1AO5 45 
A1AO5 H47 H19 H 0 1 N N N N N N -29.686 17.140 7.331  5.109  -0.195 3.474  H47 A1AO5 46 
A1AO5 H48 H20 H 0 1 N N N N N N -28.293 16.945 8.447  4.960  -1.865 2.877  H48 A1AO5 47 
A1AO5 H46 H21 H 0 1 N N N N N N -29.964 16.652 9.037  6.543  -1.051 2.858  H46 A1AO5 48 
# 
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 
A1AO5 C1  C2  DOUB Y N 1  
A1AO5 C1  C4  SING Y N 2  
A1AO5 C2  C3  SING Y N 3  
A1AO5 C3  C6  DOUB Y N 4  
A1AO5 C4  C5  DOUB Y N 5  
A1AO5 C5  C6  SING Y N 6  
A1AO5 C5  N9  SING Y N 7  
A1AO5 C6  C7  SING Y N 8  
A1AO5 C7  C8  DOUB Y N 9  
A1AO5 C7  C10 SING N N 10 
A1AO5 C8  N9  SING Y N 11 
A1AO5 C8  C12 SING N N 12 
A1AO5 N9  C24 SING N N 13 
A1AO5 C10 C11 SING N N 14 
A1AO5 C11 C15 DOUB Y N 15 
A1AO5 C11 C18 SING Y N 16 
A1AO5 C12 O13 SING N N 17 
A1AO5 C12 O14 DOUB N N 18 
A1AO5 C15 C16 SING Y N 19 
A1AO5 C16 C17 DOUB Y N 20 
A1AO5 C17 C19 SING Y N 21 
A1AO5 C18 C19 DOUB Y N 22 
A1AO5 C18 C23 SING Y N 23 
A1AO5 C19 C20 SING Y N 24 
A1AO5 C20 C21 DOUB Y N 25 
A1AO5 C21 C22 SING Y N 26 
A1AO5 C22 C23 DOUB Y N 27 
A1AO5 C24 C25 SING N N 28 
A1AO5 C25 O26 SING N N 29 
A1AO5 O26 C27 SING N N 30 
A1AO5 C4  H31 SING N N 31 
A1AO5 C10 H33 SING N N 32 
A1AO5 C10 H32 SING N N 33 
A1AO5 C15 H35 SING N N 34 
A1AO5 C17 H37 SING N N 35 
A1AO5 C20 H38 SING N N 36 
A1AO5 C21 H39 SING N N 37 
A1AO5 C22 H40 SING N N 38 
A1AO5 C24 H43 SING N N 39 
A1AO5 C24 H42 SING N N 40 
A1AO5 C1  H28 SING N N 41 
A1AO5 C2  H29 SING N N 42 
A1AO5 C3  H30 SING N N 43 
A1AO5 O13 H34 SING N N 44 
A1AO5 C16 H36 SING N N 45 
A1AO5 C23 H41 SING N N 46 
A1AO5 C25 H45 SING N N 47 
A1AO5 C25 H44 SING N N 48 
A1AO5 C27 H47 SING N N 49 
A1AO5 C27 H48 SING N N 50 
A1AO5 C27 H46 SING N N 51 
# 
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 
A1AO5 SMILES           ACDLabs              12.01 "O=C(O)c1c(Cc2cccc3ccccc32)c2ccccc2n1CCOC"                                                                                             
A1AO5 InChI            InChI                1.06  "InChI=1S/C23H21NO3/c1-27-14-13-24-21-12-5-4-11-19(21)20(22(24)23(25)26)15-17-9-6-8-16-7-2-3-10-18(16)17/h2-12H,13-15H2,1H3,(H,25,26)" 
A1AO5 InChIKey         InChI                1.06  FPYWWHNXRUTZGQ-UHFFFAOYSA-N                                                                                                            
A1AO5 SMILES_CANONICAL CACTVS               3.385 "COCCn1c2ccccc2c(Cc3cccc4ccccc34)c1C(O)=O"                                                                                             
A1AO5 SMILES           CACTVS               3.385 "COCCn1c2ccccc2c(Cc3cccc4ccccc34)c1C(O)=O"                                                                                             
A1AO5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCn1c2ccccc2c(c1C(=O)O)Cc3cccc4c3cccc4"                                                                                             
A1AO5 SMILES           "OpenEye OEToolkits" 2.0.7 "COCCn1c2ccccc2c(c1C(=O)O)Cc3cccc4c3cccc4"                                                                                             
# 
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 
A1AO5 "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2-methoxyethyl)-3-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid" 
A1AO5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)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 
A1AO5 "Create component" 2024-04-19 RCSB 
A1AO5 "Initial release"  2025-03-05 RCSB 
# 
