data_A1AO6
# 
_chem_comp.id                                    A1AO6 
_chem_comp.name                                  "1-[(7-fluoronaphthalen-1-yl)methyl]-3-{[(methoxycarbonyl)(methyl)amino]methyl}-1H-indole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 F N2 O4" 
_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                        420.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AO6 
_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        7H6H 
_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 
A1AO6 N1  N1  N 0 1 Y N N N N N 29.341 3.217  22.743 -0.130 0.314  0.537  N1  A1AO6 1  
A1AO6 C4  C1  C 0 1 Y N N N N N 29.822 2.139  23.475 0.083  -0.969 0.092  C4  A1AO6 2  
A1AO6 C5  C2  C 0 1 Y N N N N N 29.591 2.395  24.835 1.306  -0.975 -0.607 C5  A1AO6 3  
A1AO6 C6  C3  C 0 1 N N N N N N 29.419 3.338  21.280 -1.286 0.766  1.317  C6  A1AO6 4  
A1AO6 C7  C4  C 0 1 N N N N N N 28.502 4.341  26.197 3.103  0.823  -1.179 C7  A1AO6 5  
A1AO6 C8  C5  C 0 1 N N N N N N 27.111 3.210  27.848 4.901  -0.462 -0.153 C8  A1AO6 6  
A1AO6 C17 C6  C 0 1 Y N N N N N 32.198 5.183  17.548 -5.661 -0.109 -0.855 C17 A1AO6 7  
A1AO6 C21 C7  C 0 1 Y N N N N N 31.182 4.948  16.667 -5.734 -1.286 -0.177 C21 A1AO6 8  
A1AO6 C24 C8  C 0 1 Y N N N N N 29.991 1.452  25.779 1.774  -2.168 -1.174 C24 A1AO6 9  
A1AO6 C26 C9  C 0 1 N N N N N N 26.076 4.040  25.768 4.503  1.784  0.706  C26 A1AO6 10 
A1AO6 C28 C10 C 0 1 Y N N N N N 33.094 5.113  19.859 -4.436 1.951  -1.363 C28 A1AO6 11 
A1AO6 C2  C11 C 0 1 Y N N N N N 28.959 3.677  24.919 1.813  0.345  -0.564 C2  A1AO6 12 
A1AO6 C3  C12 C 0 1 Y N N N N N 28.836 4.146  23.638 0.927  1.106  0.133  C3  A1AO6 13 
A1AO6 C9  C13 C 0 1 N N N N N N 28.234 5.434  23.214 1.072  2.541  0.412  C9  A1AO6 14 
A1AO6 N10 N2  N 0 1 N N N N N N 27.215 3.834  26.653 4.190  0.682  -0.207 N10 A1AO6 15 
A1AO6 C11 C14 C 0 1 Y N N N N N 30.699 3.965  20.771 -2.396 1.169  0.381  C11 A1AO6 16 
A1AO6 C12 C15 C 0 1 Y N N N N N 30.843 4.277  19.377 -3.511 0.331  0.205  C12 A1AO6 17 
A1AO6 O13 O1  O 0 1 N N N N N N 28.038 3.058  28.610 4.641  -1.375 -0.910 O13 A1AO6 18 
A1AO6 C14 C16 C 0 1 Y N N N N N 29.804 4.050  18.432 -3.625 -0.886 0.898  C14 A1AO6 19 
A1AO6 O15 O2  O 0 1 N N N N N N 28.499 6.499  23.788 1.990  3.167  -0.081 O15 A1AO6 20 
A1AO6 C16 C17 C 0 1 Y N N N N N 32.060 4.867  18.923 -4.545 0.728  -0.679 C16 A1AO6 21 
A1AO6 C18 C18 C 0 1 Y N N N N N 30.011 4.392  17.133 -4.718 -1.675 0.699  C18 A1AO6 22 
A1AO6 O19 O3  O 0 1 N N N N N N 25.857 2.771  28.071 5.900  -0.591 0.740  O19 A1AO6 23 
A1AO6 O20 O4  O 0 1 N N N N N N 27.410 5.311  22.215 0.186  3.164  1.216  O20 A1AO6 24 
A1AO6 F22 F1  F 0 1 N N N N N N 29.012 4.151  16.239 -4.826 -2.845 1.366  F22 A1AO6 25 
A1AO6 C23 C19 C 0 1 Y N N N N N 30.430 0.966  23.045 -0.644 -2.151 0.209  C23 A1AO6 26 
A1AO6 C25 C20 C 0 1 Y N N N N N 31.747 4.231  21.627 -2.325 2.346  -0.298 C25 A1AO6 27 
A1AO6 C27 C21 C 0 1 Y N N N N N 32.938 4.781  21.175 -3.342 2.736  -1.167 C27 A1AO6 28 
A1AO6 C29 C22 C 0 1 N N N N N N 25.644 2.109  29.346 6.623  -1.850 0.743  C29 A1AO6 29 
A1AO6 C30 C23 C 0 1 Y N N N N N 30.602 0.281  25.361 1.044  -3.313 -1.046 C30 A1AO6 30 
A1AO6 C31 C24 C 0 1 Y N N N N N 30.817 0.037  24.003 -0.162 -3.310 -0.357 C31 A1AO6 31 
A1AO6 H32 H1  H 0 1 N N N N N N 29.334 2.331  20.847 -1.629 -0.044 1.960  H32 A1AO6 32 
A1AO6 H33 H2  H 0 1 N N N N N N 28.575 3.956  20.941 -0.998 1.620  1.930  H33 A1AO6 33 
A1AO6 H34 H3  H 0 1 N N N N N N 29.253 4.156  26.980 3.326  0.226  -2.063 H34 A1AO6 34 
A1AO6 H35 H4  H 0 1 N N N N N N 28.414 5.423  26.022 3.004  1.870  -1.464 H35 A1AO6 35 
A1AO6 H37 H5  H 0 1 N N N N N N 33.121 5.616  17.192 -6.454 0.179  -1.529 H37 A1AO6 36 
A1AO6 H39 H6  H 0 1 N N N N N N 31.295 5.194  15.621 -6.590 -1.929 -0.317 H39 A1AO6 37 
A1AO6 H41 H7  H 0 1 N N N N N N 29.826 1.633  26.831 2.711  -2.180 -1.712 H41 A1AO6 38 
A1AO6 H44 H8  H 0 1 N N N N N N 25.172 3.613  26.227 3.917  1.677  1.619  H44 A1AO6 39 
A1AO6 H45 H9  H 0 1 N N N N N N 25.930 5.118  25.604 5.565  1.762  0.951  H45 A1AO6 40 
A1AO6 H43 H10 H 0 1 N N N N N N 26.266 3.545  24.804 4.260  2.732  0.228  H43 A1AO6 41 
A1AO6 H47 H11 H 0 1 N N N N N N 34.016 5.568  19.529 -5.216 2.266  -2.040 H47 A1AO6 42 
A1AO6 H36 H12 H 0 1 N N N N N N 28.866 3.613  18.742 -2.848 -1.196 1.582  H36 A1AO6 43 
A1AO6 H38 H13 H 0 1 N N N N N N 27.046 6.161  21.997 0.351  4.097  1.411  H38 A1AO6 44 
A1AO6 H40 H14 H 0 1 N N N N N N 30.597 0.781  21.994 -1.583 -2.159 0.744  H40 A1AO6 45 
A1AO6 H42 H15 H 0 1 N N N N N N 31.638 4.005  22.677 -1.467 2.988  -0.161 H42 A1AO6 46 
A1AO6 H46 H16 H 0 1 N N N N N N 33.748 4.948  21.869 -3.260 3.675  -1.694 H46 A1AO6 47 
A1AO6 H48 H17 H 0 1 N N N N N N 24.593 1.793  29.424 7.082  -2.007 -0.234 H48 A1AO6 48 
A1AO6 H50 H18 H 0 1 N N N N N N 26.298 1.228  29.415 7.399  -1.822 1.508  H50 A1AO6 49 
A1AO6 H49 H19 H 0 1 N N N N N N 25.879 2.805  30.164 5.932  -2.666 0.955  H49 A1AO6 50 
A1AO6 H51 H20 H 0 1 N N N N N N 30.915 -0.450 26.092 1.407  -4.231 -1.485 H51 A1AO6 51 
A1AO6 H52 H21 H 0 1 N N N N N N 31.289 -0.884 23.694 -0.728 -4.225 -0.264 H52 A1AO6 52 
# 
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 
A1AO6 N1  C4  SING Y N 1  
A1AO6 N1  C3  SING Y N 2  
A1AO6 N1  C6  SING N N 3  
A1AO6 C2  C3  DOUB Y N 4  
A1AO6 C2  C5  SING Y N 5  
A1AO6 C2  C7  SING N N 6  
A1AO6 C3  C9  SING N N 7  
A1AO6 C4  C5  DOUB Y N 8  
A1AO6 C4  C23 SING Y N 9  
A1AO6 C5  C24 SING Y N 10 
A1AO6 C6  C11 SING N N 11 
A1AO6 C7  N10 SING N N 12 
A1AO6 C8  N10 SING N N 13 
A1AO6 C8  O19 SING N N 14 
A1AO6 C8  O13 DOUB N N 15 
A1AO6 C9  O20 SING N N 16 
A1AO6 C9  O15 DOUB N N 17 
A1AO6 N10 C26 SING N N 18 
A1AO6 C11 C25 DOUB Y N 19 
A1AO6 C11 C12 SING Y N 20 
A1AO6 C12 C16 DOUB Y N 21 
A1AO6 C12 C14 SING Y N 22 
A1AO6 C14 C18 DOUB Y N 23 
A1AO6 C16 C28 SING Y N 24 
A1AO6 C16 C17 SING Y N 25 
A1AO6 C17 C21 DOUB Y N 26 
A1AO6 C18 C21 SING Y N 27 
A1AO6 C18 F22 SING N N 28 
A1AO6 O19 C29 SING N N 29 
A1AO6 C23 C31 DOUB Y N 30 
A1AO6 C24 C30 DOUB Y N 31 
A1AO6 C25 C27 SING Y N 32 
A1AO6 C27 C28 DOUB Y N 33 
A1AO6 C30 C31 SING Y N 34 
A1AO6 C6  H32 SING N N 35 
A1AO6 C6  H33 SING N N 36 
A1AO6 C7  H34 SING N N 37 
A1AO6 C7  H35 SING N N 38 
A1AO6 C17 H37 SING N N 39 
A1AO6 C21 H39 SING N N 40 
A1AO6 C24 H41 SING N N 41 
A1AO6 C26 H44 SING N N 42 
A1AO6 C26 H45 SING N N 43 
A1AO6 C26 H43 SING N N 44 
A1AO6 C28 H47 SING N N 45 
A1AO6 C14 H36 SING N N 46 
A1AO6 O20 H38 SING N N 47 
A1AO6 C23 H40 SING N N 48 
A1AO6 C25 H42 SING N N 49 
A1AO6 C27 H46 SING N N 50 
A1AO6 C29 H48 SING N N 51 
A1AO6 C29 H50 SING N N 52 
A1AO6 C29 H49 SING N N 53 
A1AO6 C30 H51 SING N N 54 
A1AO6 C31 H52 SING N N 55 
# 
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 
A1AO6 SMILES           ACDLabs              12.01 "O=C(OC)N(C)Cc1c2ccccc2n(Cc2cccc3ccc(F)cc32)c1C(=O)O"                                                                                                  
A1AO6 InChI            InChI                1.06  "InChI=1S/C24H21FN2O4/c1-26(24(30)31-2)14-20-18-8-3-4-9-21(18)27(22(20)23(28)29)13-16-7-5-6-15-10-11-17(25)12-19(15)16/h3-12H,13-14H2,1-2H3,(H,28,29)" 
A1AO6 InChIKey         InChI                1.06  YLUUQYXBGGRPTJ-UHFFFAOYSA-N                                                                                                                            
A1AO6 SMILES_CANONICAL CACTVS               3.385 "COC(=O)N(C)Cc1c2ccccc2n(Cc3cccc4ccc(F)cc34)c1C(O)=O"                                                                                                  
A1AO6 SMILES           CACTVS               3.385 "COC(=O)N(C)Cc1c2ccccc2n(Cc3cccc4ccc(F)cc34)c1C(O)=O"                                                                                                  
A1AO6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1c2ccccc2n(c1C(=O)O)Cc3cccc4c3cc(cc4)F)C(=O)OC"                                                                                                  
A1AO6 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(Cc1c2ccccc2n(c1C(=O)O)Cc3cccc4c3cc(cc4)F)C(=O)OC"                                                                                                  
# 
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 
A1AO6 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(7-fluoronaphthalen-1-yl)methyl]-3-{[(methoxycarbonyl)(methyl)amino]methyl}-1H-indole-2-carboxylic acid" 
A1AO6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(7-fluoranylnaphthalen-1-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]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 
A1AO6 "Create component" 2024-04-19 RCSB 
A1AO6 "Initial release"  2025-03-05 RCSB 
# 
