data_A1L7D
# 
_chem_comp.id                                    A1L7D 
_chem_comp.name                                  "5-(1-methyl-5-oxidanyl-pyrazol-4-yl)carbonyl-2-(phenylmethyl)isoindole-1,3-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H15 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_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                        361.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7D 
_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        9LIA 
_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 
A1L7D C10 C1  C 0 1 N N N N N N 13.455 -0.118 21.748 -3.068 -0.933 0.051  C10 A1L7D 1  
A1L7D C15 C2  C 0 1 N N N N N N 6.439  0.667  24.819 4.335  -0.736 1.070  C15 A1L7D 2  
A1L7D C17 C3  C 0 1 Y N N N N N 6.243  -0.087 27.319 5.157  -0.810 -1.293 C17 A1L7D 3  
A1L7D C20 C4  C 0 1 Y N N N N N 6.025  -3.001 26.409 5.976  1.828  -1.164 C20 A1L7D 4  
A1L7D C21 C5  C 0 1 Y N N N N N 6.176  -1.890 25.383 5.394  1.230  -0.061 C21 A1L7D 5  
A1L7D C22 C6  C 0 1 Y N N N N N 15.569 -1.516 21.531 -5.450 -0.209 -0.523 C22 A1L7D 6  
A1L7D C01 C7  C 0 1 Y N N N N N 12.377 0.270  22.697 -1.723 -0.486 0.478  C01 A1L7D 7  
A1L7D C02 C8  C 0 1 Y N N N N N 12.741 1.047  23.938 -1.580 0.701  1.196  C02 A1L7D 8  
A1L7D C03 C9  C 0 1 Y N N N N N 11.647 1.447  24.883 -0.326 1.127  1.599  C03 A1L7D 9  
A1L7D C04 C10 C 0 1 Y N N N N N 10.219 1.042  24.533 0.793  0.370  1.290  C04 A1L7D 10 
A1L7D C05 C11 C 0 1 Y N N N N N 9.900  0.279  23.319 0.655  -0.832 0.565  C05 A1L7D 11 
A1L7D C06 C12 C 0 1 Y N N N N N 10.983 -0.138 22.348 -0.600 -1.258 0.167  C06 A1L7D 12 
A1L7D C07 C13 C 0 1 N N N N N N 8.920  1.289  25.261 2.242  0.517  1.554  C07 A1L7D 13 
A1L7D C09 C14 C 0 1 N N N N N N 8.419  0.031  23.263 2.023  -1.373 0.413  C09 A1L7D 14 
A1L7D C12 C15 C 0 1 Y N N N N N 14.545 -1.028 22.272 -4.114 0.057  -0.233 C12 A1L7D 15 
A1L7D C16 C16 C 0 1 Y N N N N N 6.282  -0.445 25.843 4.980  -0.087 -0.128 C16 A1L7D 16 
A1L7D C18 C17 C 0 1 Y N N N N N 6.087  -1.201 28.344 5.748  -0.215 -2.392 C18 A1L7D 17 
A1L7D C19 C18 C 0 1 Y N N N N N 5.976  -2.647 27.882 6.159  1.104  -2.327 C19 A1L7D 18 
A1L7D C25 C19 C 0 1 Y N N N N N 14.674 -1.507 23.552 -3.957 1.463  -0.264 C25 A1L7D 19 
A1L7D C27 C20 C 0 1 N N N N N N 17.521 -2.989 21.915 -7.473 1.169  -1.045 C27 A1L7D 20 
A1L7D N08 N1  N 0 1 N N N N N N 7.833  0.665  24.462 2.885  -0.533 1.013  N08 A1L7D 21 
A1L7D N23 N2  N 0 1 Y N N N N N 16.322 -2.267 22.308 -6.058 0.976  -0.717 N23 A1L7D 22 
A1L7D N24 N3  N 0 1 Y N N N N N 15.759 -2.260 23.576 -5.112 1.994  -0.551 N24 A1L7D 23 
A1L7D O11 O1  O 0 1 N N N N N N 13.380 0.294  20.626 -3.305 -2.120 -0.070 O11 A1L7D 24 
A1L7D O13 O2  O 0 1 N N N N N N 7.856  -0.553 22.410 2.318  -2.403 -0.158 O13 A1L7D 25 
A1L7D O14 O3  O 0 1 N N N N N N 8.779  1.871  26.274 2.763  1.433  2.157  O14 A1L7D 26 
A1L7D O26 O4  O 0 1 N N N N N N 15.764 -1.239 20.178 -6.028 -1.430 -0.601 O26 A1L7D 27 
A1L7D H1  H1  H 0 1 N N N N N N 6.155  1.636  25.256 4.553  -1.804 1.066  H1  A1L7D 28 
A1L7D H2  H2  H 0 1 N N N N N N 5.815  0.467  23.935 4.729  -0.288 1.982  H2  A1L7D 29 
A1L7D H3  H3  H 0 1 N N N N N N 6.325  0.942  27.636 4.837  -1.840 -1.344 H3  A1L7D 30 
A1L7D H4  H4  H 0 1 N N N N N N 5.953  -4.031 26.092 6.296  2.858  -1.113 H4  A1L7D 31 
A1L7D H5  H5  H 0 1 N N N N N N 6.208  -2.127 24.330 5.256  1.794  0.849  H5  A1L7D 32 
A1L7D H6  H6  H 0 1 N N N N N N 13.769 1.310  24.142 -2.451 1.292  1.438  H6  A1L7D 33 
A1L7D H7  H7  H 0 1 N N N N N N 11.864 2.004  25.783 -0.220 2.047  2.154  H7  A1L7D 34 
A1L7D H8  H8  H 0 1 N N N N N N 10.761 -0.699 21.453 -0.711 -2.180 -0.386 H8  A1L7D 35 
A1L7D H10 H10 H 0 1 N N N N N N 6.055  -0.966 29.398 5.891  -0.780 -3.301 H10 A1L7D 36 
A1L7D H11 H11 H 0 1 N N N N N N 5.861  -3.432 28.614 6.613  1.571  -3.188 H11 A1L7D 37 
A1L7D H12 H12 H 0 1 N N N N N N 14.013 -1.306 24.382 -3.040 2.003  -0.082 H12 A1L7D 38 
A1L7D H13 H13 H 0 1 N N N N N N 17.921 -3.536 22.782 -8.049 1.265  -0.125 H13 A1L7D 39 
A1L7D H14 H14 H 0 1 N N N N N N 17.274 -3.702 21.114 -7.587 2.075  -1.641 H14 A1L7D 40 
A1L7D H15 H15 H 0 1 N N N N N N 18.276 -2.276 21.551 -7.834 0.312  -1.613 H15 A1L7D 41 
A1L7D H9  H9  H 0 1 N N N N N N 15.075 -0.662 19.870 -6.390 -1.748 0.237  H9  A1L7D 42 
# 
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 
A1L7D O26 C22 SING N N 1  
A1L7D O11 C10 DOUB N N 2  
A1L7D C22 C12 DOUB Y N 3  
A1L7D C22 N23 SING Y N 4  
A1L7D C10 C12 SING N N 5  
A1L7D C10 C01 SING N N 6  
A1L7D C27 N23 SING N N 7  
A1L7D C12 C25 SING Y N 8  
A1L7D N23 N24 SING Y N 9  
A1L7D C06 C01 DOUB Y N 10 
A1L7D C06 C05 SING Y N 11 
A1L7D O13 C09 DOUB N N 12 
A1L7D C01 C02 SING Y N 13 
A1L7D C09 C05 SING N N 14 
A1L7D C09 N08 SING N N 15 
A1L7D C05 C04 DOUB Y N 16 
A1L7D C25 N24 DOUB Y N 17 
A1L7D C02 C03 DOUB Y N 18 
A1L7D N08 C15 SING N N 19 
A1L7D N08 C07 SING N N 20 
A1L7D C04 C03 SING Y N 21 
A1L7D C04 C07 SING N N 22 
A1L7D C15 C16 SING N N 23 
A1L7D C07 O14 DOUB N N 24 
A1L7D C21 C16 DOUB Y N 25 
A1L7D C21 C20 SING Y N 26 
A1L7D C16 C17 SING Y N 27 
A1L7D C20 C19 DOUB Y N 28 
A1L7D C17 C18 DOUB Y N 29 
A1L7D C19 C18 SING Y N 30 
A1L7D C15 H1  SING N N 31 
A1L7D C15 H2  SING N N 32 
A1L7D C17 H3  SING N N 33 
A1L7D C20 H4  SING N N 34 
A1L7D C21 H5  SING N N 35 
A1L7D C02 H6  SING N N 36 
A1L7D C03 H7  SING N N 37 
A1L7D C06 H8  SING N N 38 
A1L7D C18 H10 SING N N 39 
A1L7D C19 H11 SING N N 40 
A1L7D C25 H12 SING N N 41 
A1L7D C27 H13 SING N N 42 
A1L7D C27 H14 SING N N 43 
A1L7D C27 H15 SING N N 44 
A1L7D O26 H9  SING N N 45 
# 
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 
A1L7D InChI            InChI                1.06  "InChI=1S/C20H15N3O4/c1-22-18(25)16(10-21-22)17(24)13-7-8-14-15(9-13)20(27)23(19(14)26)11-12-5-3-2-4-6-12/h2-10,25H,11H2,1H3" 
A1L7D InChIKey         InChI                1.06  GNZCKXMCPWJIFN-UHFFFAOYSA-N                                                                                                   
A1L7D SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(c1O)C(=O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2"                                                                            
A1L7D SMILES           CACTVS               3.385 "Cn1ncc(c1O)C(=O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2"                                                                            
A1L7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)O"                                                                          
A1L7D SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L7D 
_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        "5-(1-methyl-5-oxidanyl-pyrazol-4-yl)carbonyl-2-(phenylmethyl)isoindole-1,3-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L7D "Create component" 2025-01-22 PDBJ 
A1L7D "Initial release"  2025-07-02 RCSB 
# 
