data_A1L4A
# 
_chem_comp.id                                    A1L4A 
_chem_comp.name                                  "2-(4-methoxyphenyl)-1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-indazol-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-18 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        406.431 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L4A 
_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        9JHU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L4A C13 C1  C 0 1 N N N N N N 4.761   -6.416 85.352 7.267  0.910  -0.037 C13 A1L4A 1  
A1L4A C17 C2  C 0 1 N N N N N N -3.207  -2.559 85.766 -1.690 -0.833 -0.328 C17 A1L4A 2  
A1L4A C20 C3  C 0 1 N N N N N N -1.011  -4.118 83.818 0.990  -2.453 -0.831 C20 A1L4A 3  
A1L4A C22 C4  C 0 1 N N N N N N -2.563  0.112  88.432 -2.162 2.579  0.888  C22 A1L4A 4  
A1L4A C24 C5  C 0 1 Y N N N N N -6.146  -2.460 87.624 -4.543 1.251  -0.655 C24 A1L4A 5  
A1L4A C26 C6  C 0 1 Y N N N N N -7.964  -0.503 87.566 -6.640 0.231  -0.097 C26 A1L4A 6  
A1L4A C28 C7  C 0 1 Y N N N N N -5.518  0.003  86.843 -4.590 -0.808 0.586  C28 A1L4A 7  
A1L4A C01 C8  C 0 1 Y N N N N N 0.817   -2.670 85.079 2.110  -0.343 -0.036 C01 A1L4A 8  
A1L4A C02 C9  C 0 1 Y N N N N N 1.213   -1.608 86.076 2.050  0.974  0.437  C02 A1L4A 9  
A1L4A C03 C10 C 0 1 Y N N N N N 0.141   -0.945 86.920 0.846  1.591  0.622  C03 A1L4A 10 
A1L4A C04 C11 C 0 1 Y N N N N N -1.339  -1.367 86.712 -0.338 0.916  0.343  C04 A1L4A 11 
A1L4A C05 C12 C 0 1 Y N N N N N -1.723  -2.388 85.717 -0.292 -0.408 -0.132 C05 A1L4A 12 
A1L4A C06 C13 C 0 1 Y N N N N N -0.633  -3.064 84.856 0.933  -1.036 -0.321 C06 A1L4A 13 
A1L4A C07 C14 C 0 1 N N N N N N 1.895   -3.259 84.203 3.418  -0.998 -0.233 C07 A1L4A 14 
A1L4A C08 C15 C 0 1 N N N N N N 2.579   -4.606 84.334 4.659  -0.228 -0.058 C08 A1L4A 15 
A1L4A C09 C16 C 0 1 N N N N N N 3.973   -4.665 83.643 5.019  0.811  -1.029 C09 A1L4A 16 
A1L4A C11 C17 C 0 1 N N N N N N 2.496   -5.286 85.656 5.481  -0.484 1.013  C11 A1L4A 17 
A1L4A C12 C18 C 0 1 N N N N N N 3.236   -6.606 85.586 6.753  0.274  1.254  C12 A1L4A 18 
A1L4A C14 C19 C 0 1 N N N N N N 5.141   -5.430 84.288 6.148  1.753  -0.665 C14 A1L4A 19 
A1L4A C23 C20 C 0 1 Y N N N N N -5.108  -1.440 87.141 -3.872 0.217  -0.015 C23 A1L4A 20 
A1L4A C25 C21 C 0 1 Y N N N N N -7.582  -1.964 87.843 -5.923 1.259  -0.693 C25 A1L4A 21 
A1L4A C27 C22 C 0 1 Y N N N N N -6.932  0.491  87.065 -5.970 -0.805 0.537  C27 A1L4A 22 
A1L4A C30 C23 C 0 1 N N N N N N -9.421  1.341  87.509 -8.672 -0.850 0.499  C30 A1L4A 23 
A1L4A N15 N1  N 0 1 N N N N N N -2.560  -0.896 87.389 -1.669 1.276  0.433  N15 A1L4A 24 
A1L4A N16 N2  N 0 1 N N N N N N -3.715  -1.653 86.821 -2.472 0.208  0.023  N16 A1L4A 25 
A1L4A O10 O1  O 0 1 N N N N N N 4.176   -4.113 82.603 4.432  0.913  -2.086 O10 A1L4A 26 
A1L4A O18 O2  O 0 1 N N N N N N 1.318   -5.215 86.414 5.131  -1.448 1.878  O18 A1L4A 27 
A1L4A O19 O3  O 0 1 N N N N N N 2.169   -2.552 83.291 3.469  -2.175 -0.539 O19 A1L4A 28 
A1L4A O21 O4  O 0 1 N N N N N N -3.856  -3.299 85.107 -2.067 -1.915 -0.734 O21 A1L4A 29 
A1L4A O29 O5  O 0 1 N N N N N N -9.270  -0.030 87.761 -7.999 0.240  -0.135 O29 A1L4A 30 
A1L4A H1  H1  H 0 1 N N N N N N 5.184   -7.393 85.073 8.121  1.549  0.187  H1  A1L4A 31 
A1L4A H2  H2  H 0 1 N N N N N N -1.004  -5.113 84.286 1.099  -3.137 0.011  H2  A1L4A 32 
A1L4A H3  H3  H 0 1 N N N N N N -2.017  -3.904 83.427 0.070  -2.683 -1.369 H3  A1L4A 33 
A1L4A H4  H4  H 0 1 N N N N N N -0.285  -4.096 82.992 1.841  -2.564 -1.502 H4  A1L4A 34 
A1L4A H5  H5  H 0 1 N N N N N N -3.595  0.286  88.772 -2.342 3.221  0.025  H5  A1L4A 35 
A1L4A H6  H6  H 0 1 N N N N N N -1.952  -0.234 89.278 -3.093 2.442  1.439  H6  A1L4A 36 
A1L4A H7  H7  H 0 1 N N N N N N -2.145  1.049  88.037 -1.420 3.042  1.537  H7  A1L4A 37 
A1L4A H8  H8  H 0 1 N N N N N N -5.876  -3.490 87.804 -3.985 2.051  -1.119 H8  A1L4A 38 
A1L4A H9  H9  H 0 1 N N N N N N -4.778  0.692  86.464 -4.069 -1.615 1.080  H9  A1L4A 39 
A1L4A H10 H10 H 0 1 N N N N N N 2.249   -1.323 86.187 2.964  1.506  0.657  H10 A1L4A 40 
A1L4A H11 H11 H 0 1 N N N N N N 0.402   -0.194 87.651 0.813  2.607  0.988  H11 A1L4A 41 
A1L4A H14 H14 H 0 1 N N N N N N 2.822   -7.200 84.758 7.509  -0.409 1.641  H14 A1L4A 42 
A1L4A H15 H15 H 0 1 N N N N N N 3.088   -7.145 86.533 6.570  1.057  1.990  H15 A1L4A 43 
A1L4A H16 H16 H 0 1 N N N N N N 5.668   -5.977 83.492 5.796  2.494  0.052  H16 A1L4A 44 
A1L4A H17 H17 H 0 1 N N N N N N -8.335  -2.653 88.197 -6.445 2.065  -1.186 H17 A1L4A 45 
A1L4A H18 H18 H 0 1 N N N N N N -7.200  1.519  86.872 -6.529 -1.603 1.005  H18 A1L4A 46 
A1L4A H19 H19 H 0 1 N N N N N N -10.467 1.633  87.683 -8.372 -1.786 0.028  H19 A1L4A 47 
A1L4A H20 H20 H 0 1 N N N N N N -8.764  1.912  88.182 -8.409 -0.874 1.556  H20 A1L4A 48 
A1L4A H21 H21 H 0 1 N N N N N N -9.150  1.554  86.464 -9.750 -0.720 0.396  H21 A1L4A 49 
A1L4A H22 H22 H 0 1 N N N N N N 1.432   -5.699 87.224 4.347  -1.969 1.661  H22 A1L4A 50 
A1L4A H23 H23 H 0 1 N N N N N N 5.208   -6.079 86.299 7.569  0.128  -0.733 H23 A1L4A 51 
A1L4A H12 H12 H 0 1 N N N N N N 5.821   -4.692 84.738 6.518  2.250  -1.561 H12 A1L4A 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 
A1L4A O10 C09 DOUB N N 1  
A1L4A O19 C07 DOUB N N 2  
A1L4A C09 C14 SING N N 3  
A1L4A C09 C08 SING N N 4  
A1L4A C20 C06 SING N N 5  
A1L4A C07 C08 SING N N 6  
A1L4A C07 C01 SING N N 7  
A1L4A C14 C13 SING N N 8  
A1L4A C08 C11 DOUB N N 9  
A1L4A C06 C01 DOUB Y N 10 
A1L4A C06 C05 SING Y N 11 
A1L4A C01 C02 SING Y N 12 
A1L4A O21 C17 DOUB N N 13 
A1L4A C13 C12 SING N N 14 
A1L4A C12 C11 SING N N 15 
A1L4A C11 O18 SING N N 16 
A1L4A C05 C17 SING N N 17 
A1L4A C05 C04 DOUB Y N 18 
A1L4A C17 N16 SING N N 19 
A1L4A C02 C03 DOUB Y N 20 
A1L4A C04 C03 SING Y N 21 
A1L4A C04 N15 SING N N 22 
A1L4A N16 C23 SING N N 23 
A1L4A N16 N15 SING N N 24 
A1L4A C28 C27 DOUB Y N 25 
A1L4A C28 C23 SING Y N 26 
A1L4A C27 C26 SING Y N 27 
A1L4A C23 C24 DOUB Y N 28 
A1L4A N15 C22 SING N N 29 
A1L4A C30 O29 SING N N 30 
A1L4A C26 O29 SING N N 31 
A1L4A C26 C25 DOUB Y N 32 
A1L4A C24 C25 SING Y N 33 
A1L4A C13 H1  SING N N 34 
A1L4A C20 H2  SING N N 35 
A1L4A C20 H3  SING N N 36 
A1L4A C20 H4  SING N N 37 
A1L4A C22 H5  SING N N 38 
A1L4A C22 H6  SING N N 39 
A1L4A C22 H7  SING N N 40 
A1L4A C24 H8  SING N N 41 
A1L4A C28 H9  SING N N 42 
A1L4A C02 H10 SING N N 43 
A1L4A C03 H11 SING N N 44 
A1L4A C12 H14 SING N N 45 
A1L4A C12 H15 SING N N 46 
A1L4A C14 H16 SING N N 47 
A1L4A C25 H17 SING N N 48 
A1L4A C27 H18 SING N N 49 
A1L4A C30 H19 SING N N 50 
A1L4A C30 H20 SING N N 51 
A1L4A C30 H21 SING N N 52 
A1L4A O18 H22 SING N N 53 
A1L4A C13 H23 SING N N 54 
A1L4A C14 H12 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 
A1L4A InChI            InChI                1.06  "InChI=1S/C23H22N2O5/c1-13-16(22(28)21-18(26)5-4-6-19(21)27)11-12-17-20(13)23(29)25(24(17)2)14-7-9-15(30-3)10-8-14/h7-12,26H,4-6H2,1-3H3" 
A1L4A InChIKey         InChI                1.06  BLFYOOFXNSCKPF-UHFFFAOYSA-N                                                                                                               
A1L4A SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)N2N(C)c3ccc(c(C)c3C2=O)C(=O)C4=C(O)CCCC4=O"                                                                                  
A1L4A SMILES           CACTVS               3.385 "COc1ccc(cc1)N2N(C)c3ccc(c(C)c3C2=O)C(=O)C4=C(O)CCCC4=O"                                                                                  
A1L4A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(N2C)c3ccc(cc3)OC)C(=O)C4=C(CCCC4=O)O"                                                                                  
A1L4A SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(N2C)c3ccc(cc3)OC)C(=O)C4=C(CCCC4=O)O"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L4A 
_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-(4-methoxyphenyl)-1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-indazol-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L4A "Create component" 2024-09-18 PDBJ 
A1L4A "Initial release"  2025-09-17 RCSB 
# 
