data_A1EAC
# 
_chem_comp.id                                    A1EAC 
_chem_comp.name                                  "2-[(1-methoxy-7-naphthalen-2-yloxy-4-oxidanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-01 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        418.399 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAC 
_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        9IX5 
_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 
A1EAC C1  C1  C 0 1 N N N N N N -14.567 -33.495 -0.085 2.141  2.976  -1.419 C1  A1EAC 1  
A1EAC C10 C2  C 0 1 Y N N N N N -11.737 -36.545 0.032  3.003  -0.658 0.001  C10 A1EAC 2  
A1EAC C11 C3  C 0 1 N N N N N N -11.806 -37.738 -0.867 4.394  -0.852 0.448  C11 A1EAC 3  
A1EAC C12 C4  C 0 1 N N N N N N -13.447 -39.205 -1.864 6.660  -0.031 0.805  C12 A1EAC 4  
A1EAC C13 C5  C 0 1 N N N N N N -12.951 -39.652 -3.234 7.435  1.246  0.604  C13 A1EAC 5  
A1EAC C14 C6  C 0 1 Y N N N N N -10.890 -30.464 3.758  -3.993 -0.350 -0.695 C14 A1EAC 6  
A1EAC C15 C7  C 0 1 Y N N N N N -11.205 -30.171 2.430  -3.582 -0.105 0.619  C15 A1EAC 7  
A1EAC C16 C8  C 0 1 Y N N N N N -11.563 -28.915 2.075  -4.460 0.348  1.553  C16 A1EAC 8  
A1EAC C17 C9  C 0 1 Y N N N N N -11.607 -27.881 3.025  -5.801 0.576  1.197  C17 A1EAC 9  
A1EAC C18 C10 C 0 1 Y N N N N N -11.285 -28.180 4.372  -6.220 0.329  -0.134 C18 A1EAC 10 
A1EAC C19 C11 C 0 1 Y N N N N N -10.921 -29.504 4.717  -5.287 -0.134 -1.077 C19 A1EAC 11 
A1EAC C2  C12 C 0 1 Y N N N N N -12.868 -34.757 0.964  1.410  0.777  -0.899 C2  A1EAC 12 
A1EAC C3  C13 C 0 1 Y N N N N N -11.728 -34.335 1.713  0.420  -0.232 -0.838 C3  A1EAC 13 
A1EAC C38 C14 C 0 1 Y N N N N N -11.340 -27.141 5.325  -7.561 0.557  -0.488 C38 A1EAC 14 
A1EAC C39 C15 C 0 1 Y N N N N N -11.694 -25.886 4.958  -8.438 1.011  0.450  C39 A1EAC 15 
A1EAC C4  C16 C 0 1 Y N N N N N -11.746 -33.222 2.575  -0.891 -0.003 -1.269 C4  A1EAC 16 
A1EAC C40 C17 C 0 1 Y N N N N N -12.012 -25.593 3.628  -8.026 1.253  1.758  C40 A1EAC 17 
A1EAC C41 C18 C 0 1 Y N N N N N -11.976 -26.560 2.683  -6.735 1.043  2.137  C41 A1EAC 18 
A1EAC C5  C19 C 0 1 Y N N N N N -10.612 -32.853 3.232  -1.819 -1.021 -1.189 C5  A1EAC 19 
A1EAC C6  C20 C 0 1 Y N N N N N -9.437  -33.597 3.128  -1.463 -2.274 -0.683 C6  A1EAC 20 
A1EAC C7  C21 C 0 1 Y N N N N N -9.401  -34.686 2.321  -0.193 -2.520 -0.257 C7  A1EAC 21 
A1EAC C8  C22 C 0 1 Y N N N N N -10.542 -35.082 1.593  0.772  -1.507 -0.327 C8  A1EAC 22 
A1EAC C9  C23 C 0 1 Y N N N N N -10.552 -36.215 0.735  2.103  -1.713 0.101  C9  A1EAC 23 
A1EAC N1  N1  N 0 1 Y N N N N N -12.856 -35.820 0.164  2.632  0.532  -0.489 N1  A1EAC 24 
A1EAC N2  N2  N 0 1 N N N N N N -12.969 -37.898 -1.497 5.277  0.162  0.361  N2  A1EAC 25 
A1EAC O1  O1  O 0 1 N N N N N N -10.862 -38.516 -0.956 4.745  -1.927 0.894  O1  A1EAC 26 
A1EAC O2  O2  O 0 1 N N N N N N -12.537 -38.775 -4.001 6.888  2.217  0.137  O2  A1EAC 27 
A1EAC O3  O3  O 0 1 N N N N N N -13.006 -40.861 -3.481 8.732  1.304  0.942  O3  A1EAC 28 
A1EAC O4  O4  O 0 1 N N N N N N -9.419  -36.917 0.634  2.492  -2.912 0.598  O4  A1EAC 29 
A1EAC O5  O5  O 0 1 N N N N N N -10.533 -31.767 4.102  -3.093 -0.802 -1.606 O5  A1EAC 30 
A1EAC O6  O6  O 0 1 N N N N N N -13.987 -34.028 1.096  1.095  2.003  -1.385 O6  A1EAC 31 
A1EAC H1  H1  H 0 1 N N N N N N -15.471 -32.925 0.175  1.755  3.910  -1.829 H1  A1EAC 32 
A1EAC H2  H2  H 0 1 N N N N N N -13.844 -32.830 -0.580 2.510  3.148  -0.408 H2  A1EAC 33 
A1EAC H3  H3  H 0 1 N N N N N N -14.835 -34.317 -0.765 2.955  2.613  -2.047 H3  A1EAC 34 
A1EAC H4  H4  H 0 1 N N N N N N -14.547 -39.186 -1.877 7.120  -0.830 0.225  H4  A1EAC 35 
A1EAC H5  H5  H 0 1 N N N N N N -13.102 -39.929 -1.112 6.668  -0.298 1.862  H5  A1EAC 36 
A1EAC H6  H6  H 0 1 N N N N N N -11.163 -30.950 1.683  -2.553 -0.279 0.896  H6  A1EAC 37 
A1EAC H7  H7  H 0 1 N N N N N N -11.818 -28.705 1.047  -4.129 0.532  2.565  H7  A1EAC 38 
A1EAC H8  H8  H 0 1 N N N N N N -10.669 -29.749 5.738  -5.592 -0.322 -2.095 H8  A1EAC 39 
A1EAC H9  H9  H 0 1 N N N N N N -11.098 -27.348 6.357  -7.895 0.374  -1.499 H9  A1EAC 40 
A1EAC H10 H10 H 0 1 N N N N N N -11.731 -25.103 5.701  -9.467 1.185  0.175  H10 A1EAC 41 
A1EAC H11 H11 H 0 1 N N N N N N -12.658 -32.661 2.715  -1.174 0.963  -1.661 H11 A1EAC 42 
A1EAC H12 H12 H 0 1 N N N N N N -12.289 -24.586 3.353  -8.741 1.613  2.483  H12 A1EAC 43 
A1EAC H13 H13 H 0 1 N N N N N N -12.231 -26.321 1.661  -6.430 1.235  3.155  H13 A1EAC 44 
A1EAC H14 H14 H 0 1 N N N N N N -8.560  -33.307 3.688  -2.205 -3.057 -0.628 H14 A1EAC 45 
A1EAC H15 H15 H 0 1 N N N N N N -8.488  -35.257 2.235  0.069  -3.493 0.133  H15 A1EAC 46 
A1EAC H16 H16 H 0 1 N N N N N N -13.521 -37.094 -1.719 4.997  1.020  0.005  H16 A1EAC 47 
A1EAC H17 H17 H 0 1 N N N N N N -12.679 -41.021 -4.359 9.188  2.144  0.794  H17 A1EAC 48 
A1EAC H18 H18 H 0 1 N N N N N N -9.560  -37.667 0.069  2.385  -2.994 1.556  H18 A1EAC 49 
# 
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 
A1EAC O2  C13 DOUB N N 1  
A1EAC O3  C13 SING N N 2  
A1EAC C13 C12 SING N N 3  
A1EAC C12 N2  SING N N 4  
A1EAC N2  C11 SING N N 5  
A1EAC O1  C11 DOUB N N 6  
A1EAC C11 C10 SING N N 7  
A1EAC C1  O6  SING N N 8  
A1EAC C10 N1  DOUB Y N 9  
A1EAC C10 C9  SING Y N 10 
A1EAC N1  C2  SING Y N 11 
A1EAC O4  C9  SING N N 12 
A1EAC C9  C8  DOUB Y N 13 
A1EAC C2  O6  SING N N 14 
A1EAC C2  C3  DOUB Y N 15 
A1EAC C8  C3  SING Y N 16 
A1EAC C8  C7  SING Y N 17 
A1EAC C3  C4  SING Y N 18 
A1EAC C16 C15 DOUB Y N 19 
A1EAC C16 C17 SING Y N 20 
A1EAC C7  C6  DOUB Y N 21 
A1EAC C15 C14 SING Y N 22 
A1EAC C4  C5  DOUB Y N 23 
A1EAC C41 C17 DOUB Y N 24 
A1EAC C41 C40 SING Y N 25 
A1EAC C17 C18 SING Y N 26 
A1EAC C6  C5  SING Y N 27 
A1EAC C5  O5  SING N N 28 
A1EAC C40 C39 DOUB Y N 29 
A1EAC C14 O5  SING N N 30 
A1EAC C14 C19 DOUB Y N 31 
A1EAC C18 C19 SING Y N 32 
A1EAC C18 C38 DOUB Y N 33 
A1EAC C39 C38 SING Y N 34 
A1EAC C1  H1  SING N N 35 
A1EAC C1  H2  SING N N 36 
A1EAC C1  H3  SING N N 37 
A1EAC C12 H4  SING N N 38 
A1EAC C12 H5  SING N N 39 
A1EAC C15 H6  SING N N 40 
A1EAC C16 H7  SING N N 41 
A1EAC C19 H8  SING N N 42 
A1EAC C38 H9  SING N N 43 
A1EAC C39 H10 SING N N 44 
A1EAC C4  H11 SING N N 45 
A1EAC C40 H12 SING N N 46 
A1EAC C41 H13 SING N N 47 
A1EAC C6  H14 SING N N 48 
A1EAC C7  H15 SING N N 49 
A1EAC N2  H16 SING N N 50 
A1EAC O3  H17 SING N N 51 
A1EAC O4  H18 SING N N 52 
# 
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 
A1EAC InChI            InChI                1.06  "InChI=1S/C23H18N2O6/c1-30-23-18-11-16(31-15-7-6-13-4-2-3-5-14(13)10-15)8-9-17(18)21(28)20(25-23)22(29)24-12-19(26)27/h2-11,28H,12H2,1H3,(H,24,29)(H,26,27)" 
A1EAC InChIKey         InChI                1.06  OJFUTFNCRATZLZ-UHFFFAOYSA-N                                                                                                                                  
A1EAC SMILES_CANONICAL CACTVS               3.385 "COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc4ccccc4c3)cc12"                                                                                                        
A1EAC SMILES           CACTVS               3.385 "COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc4ccccc4c3)cc12"                                                                                                        
A1EAC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc4ccccc4c3"                                                                                                        
A1EAC SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc4ccccc4c3"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EAC 
_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-[(1-methoxy-7-naphthalen-2-yloxy-4-oxidanyl-isoquinolin-3-yl)carbonylamino]ethanoic 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 
A1EAC "Create component" 2024-08-01 PDBC 
A1EAC "Initial release"  2025-07-02 RCSB 
# 
