data_A1IUZ
# 
_chem_comp.id                                    A1IUZ 
_chem_comp.name                                  "3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        253.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUZ 
_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        9HHD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IUZ C01 C1  C 0 1 N N N N N N 27.593 -34.622 -20.451 -1.749 -1.009 1.967  C01 A1IUZ 1  
A1IUZ C02 C2  C 0 1 Y N N N N N 26.604 -35.421 -19.555 -2.572 -0.491 0.816  C02 A1IUZ 2  
A1IUZ C03 C3  C 0 1 Y N N N N N 26.011 -36.631 -20.028 -3.910 -0.817 0.721  C03 A1IUZ 3  
A1IUZ C04 C4  C 0 1 Y N N N N N 25.113 -37.348 -19.205 -4.667 -0.342 -0.335 C04 A1IUZ 4  
A1IUZ C05 C5  C 0 1 Y N N N N N 24.772 -36.911 -17.905 -4.090 0.461  -1.302 C05 A1IUZ 5  
A1IUZ C06 C6  C 0 1 Y N N N N N 25.343 -35.727 -17.418 -2.753 0.794  -1.218 C06 A1IUZ 6  
A1IUZ C07 C7  C 0 1 Y N N N N N 26.249 -34.998 -18.219 -1.985 0.323  -0.153 C07 A1IUZ 7  
A1IUZ C08 C8  C 0 1 Y N N N N N 26.780 -33.767 -17.631 -0.553 0.681  -0.054 C08 A1IUZ 8  
A1IUZ C10 C9  C 0 1 Y N N N N N 26.583 -31.716 -16.769 1.293  1.926  0.177  C10 A1IUZ 9  
A1IUZ C11 C10 C 0 1 N N N N N N 25.846 -30.497 -16.304 2.193  3.117  0.383  C11 A1IUZ 10 
A1IUZ C12 C11 C 0 1 Y N N N N N 28.122 -33.338 -17.339 0.480  -0.182 -0.143 C12 A1IUZ 11 
A1IUZ C13 C12 C 0 1 Y N N N N N 27.978 -32.030 -16.786 1.701  0.634  -0.008 C13 A1IUZ 12 
A1IUZ C14 C13 C 0 1 N N N N N N 29.466 -34.020 -17.500 0.458  -1.678 -0.318 C14 A1IUZ 13 
A1IUZ C15 C14 C 0 1 N N N N N N 30.573 -33.188 -18.295 1.713  -2.268 0.331  C15 A1IUZ 14 
A1IUZ C16 C15 C 0 1 N N N N N N 31.343 -32.132 -17.394 2.870  -2.376 -0.674 C16 A1IUZ 15 
A1IUZ C17 C16 C 0 1 N N N N N N 30.526 -31.743 -16.115 3.244  -0.992 -1.184 C17 A1IUZ 16 
A1IUZ C18 C17 C 0 1 N N N N N N 29.130 -31.210 -16.350 3.030  0.036  -0.102 C18 A1IUZ 17 
A1IUZ N09 N1  N 0 1 Y N N N N N 25.886 -32.779 -17.283 -0.056 1.950  0.139  N09 A1IUZ 18 
A1IUZ O19 O1  O 0 1 N N N N N N 28.930 -30.009 -16.188 3.922  0.353  0.657  O19 A1IUZ 19 
A1IUZ H1  H1  H 0 1 N N N N N N 27.034 -33.888 -21.051 -1.797 -0.302 2.795  H1  A1IUZ 20 
A1IUZ H2  H2  H 0 1 N N N N N N 28.322 -34.097 -19.815 -2.142 -1.973 2.290  H2  A1IUZ 21 
A1IUZ H3  H3  H 0 1 N N N N N N 28.123 -35.315 -21.121 -0.713 -1.127 1.649  H3  A1IUZ 22 
A1IUZ H4  H4  H 0 1 N N N N N N 26.249 -36.998 -21.015 -4.366 -1.444 1.473  H4  A1IUZ 23 
A1IUZ H5  H5  H 0 1 N N N N N N 24.673 -38.260 -19.582 -5.714 -0.600 -0.405 H5  A1IUZ 24 
A1IUZ H6  H6  H 0 1 N N N N N N 24.083 -37.479 -17.297 -4.686 0.828  -2.124 H6  A1IUZ 25 
A1IUZ H7  H7  H 0 1 N N N N N N 25.090 -35.372 -16.430 -2.303 1.421  -1.974 H7  A1IUZ 26 
A1IUZ H8  H8  H 0 1 N N N N N N 25.587 -30.608 -15.241 2.438  3.558  -0.583 H8  A1IUZ 27 
A1IUZ H9  H9  H 0 1 N N N N N N 26.484 -29.611 -16.435 1.683  3.855  1.001  H9  A1IUZ 28 
A1IUZ H10 H10 H 0 1 N N N N N N 24.926 -30.377 -16.895 3.109  2.798  0.880  H10 A1IUZ 29 
A1IUZ H11 H11 H 0 1 N N N N N N 29.303 -34.966 -18.038 -0.430 -2.089 0.163  H11 A1IUZ 30 
A1IUZ H12 H12 H 0 1 N N N N N N 29.860 -34.233 -16.495 0.444  -1.921 -1.380 H12 A1IUZ 31 
A1IUZ H13 H13 H 0 1 N N N N N N 31.308 -33.894 -18.709 2.020  -1.630 1.160  H13 A1IUZ 32 
A1IUZ H14 H14 H 0 1 N N N N N N 30.079 -32.649 -19.117 1.482  -3.262 0.715  H14 A1IUZ 33 
A1IUZ H15 H15 H 0 1 N N N N N N 32.305 -32.566 -17.082 3.734  -2.827 -0.185 H15 A1IUZ 34 
A1IUZ H16 H16 H 0 1 N N N N N N 31.525 -31.224 -17.988 2.564  -3.000 -1.513 H16 A1IUZ 35 
A1IUZ H17 H17 H 0 1 N N N N N N 30.441 -32.641 -15.485 4.293  -0.989 -1.483 H17 A1IUZ 36 
A1IUZ H18 H18 H 0 1 N N N N N N 31.094 -30.970 -15.576 2.622  -0.744 -2.044 H18 A1IUZ 37 
A1IUZ H19 H19 H 0 1 N N N N N N 24.893 -32.829 -17.388 -0.598 2.748  0.236  H19 A1IUZ 38 
# 
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 
A1IUZ C01 C02 SING N N 1  
A1IUZ C03 C02 DOUB Y N 2  
A1IUZ C03 C04 SING Y N 3  
A1IUZ C02 C07 SING Y N 4  
A1IUZ C04 C05 DOUB Y N 5  
A1IUZ C15 C14 SING N N 6  
A1IUZ C15 C16 SING N N 7  
A1IUZ C07 C08 SING N N 8  
A1IUZ C07 C06 DOUB Y N 9  
A1IUZ C05 C06 SING Y N 10 
A1IUZ C08 C12 DOUB Y N 11 
A1IUZ C08 N09 SING Y N 12 
A1IUZ C14 C12 SING N N 13 
A1IUZ C16 C17 SING N N 14 
A1IUZ C12 C13 SING Y N 15 
A1IUZ N09 C10 SING Y N 16 
A1IUZ C13 C10 DOUB Y N 17 
A1IUZ C13 C18 SING N N 18 
A1IUZ C10 C11 SING N N 19 
A1IUZ C18 O19 DOUB N N 20 
A1IUZ C18 C17 SING N N 21 
A1IUZ C01 H1  SING N N 22 
A1IUZ C01 H2  SING N N 23 
A1IUZ C01 H3  SING N N 24 
A1IUZ C03 H4  SING N N 25 
A1IUZ C04 H5  SING N N 26 
A1IUZ C05 H6  SING N N 27 
A1IUZ C06 H7  SING N N 28 
A1IUZ C11 H8  SING N N 29 
A1IUZ C11 H9  SING N N 30 
A1IUZ C11 H10 SING N N 31 
A1IUZ C14 H11 SING N N 32 
A1IUZ C14 H12 SING N N 33 
A1IUZ C15 H13 SING N N 34 
A1IUZ C15 H14 SING N N 35 
A1IUZ C16 H15 SING N N 36 
A1IUZ C16 H16 SING N N 37 
A1IUZ C17 H17 SING N N 38 
A1IUZ C17 H18 SING N N 39 
A1IUZ N09 H19 SING N N 40 
# 
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 
A1IUZ InChI            InChI                1.06  "InChI=1S/C17H19NO/c1-11-7-3-4-8-13(11)17-14-9-5-6-10-15(19)16(14)12(2)18-17/h3-4,7-8,18H,5-6,9-10H2,1-2H3" 
A1IUZ InChIKey         InChI                1.06  IZDRTTVDHAXLMR-UHFFFAOYSA-N                                                                                 
A1IUZ SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C"                                                                         
A1IUZ SMILES           CACTVS               3.385 "Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C"                                                                         
A1IUZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1c2c3c(c([nH]2)C)C(=O)CCCC3"                                                                       
A1IUZ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1c2c3c(c([nH]2)C)C(=O)CCCC3"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IUZ 
_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        "3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-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 
A1IUZ "Create component" 2024-11-21 PDBE 
A1IUZ "Initial release"  2025-04-02 RCSB 
# 
