data_A1ITW
# 
_chem_comp.id                                    A1ITW 
_chem_comp.name                                  "(3~{S})-3-[(3~{R})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3S)-3-[(3R)-3-phenylpiperidine-1-carbonyl]indan-1-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-12 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        319.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITW 
_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        9HDC 
_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 
A1ITW N1  N1  N 0 1 N N N N N N 7.437  -2.012 22.133 -0.350 0.603  -0.118 N1  A1ITW 1  
A1ITW C4  C1  C 0 1 Y N N N N N 5.348  0.886  21.498 3.351  -1.834 -0.904 C4  A1ITW 2  
A1ITW C5  C2  C 0 1 Y N N N N N 4.344  1.853  21.436 4.491  -2.553 -0.595 C5  A1ITW 3  
A1ITW C6  C3  C 0 1 Y N N N N N 4.021  2.413  20.193 5.482  -1.984 0.186  C6  A1ITW 4  
A1ITW C7  C4  C 0 1 N N N N N N 6.514  0.501  18.065 3.805  1.409  0.735  C7  A1ITW 5  
A1ITW C8  C5  C 0 1 N N N N N N 7.193  -0.724 18.623 2.457  1.711  0.126  C8  A1ITW 6  
A1ITW C10 C6  C 0 1 N N N N N N 6.912  -1.809 20.887 0.783  -0.126 -0.078 C10 A1ITW 7  
A1ITW C13 C7  C 0 1 N N N N N N 9.690  -3.237 23.336 -2.786 1.591  -1.161 C13 A1ITW 8  
A1ITW C15 C8  C 0 1 N N N N N N 7.286  -3.247 22.880 -0.355 1.947  -0.711 C15 A1ITW 9  
A1ITW C17 C9  C 0 1 Y N N N N N 11.977 -0.768 22.236 -4.687 -1.354 -0.613 C17 A1ITW 10 
A1ITW C20 C10 C 0 1 Y N N N N N 11.895 0.419  24.740 -5.768 0.033  1.521  C20 A1ITW 11 
A1ITW C21 C11 C 0 1 Y N N N N N 10.895 -0.438 24.358 -4.552 0.420  0.990  C21 A1ITW 12 
A1ITW C1  C12 C 0 1 Y N N N N N 4.688  2.068  19.046 5.337  -0.699 0.660  C1  A1ITW 13 
A1ITW C2  C13 C 0 1 Y N N N N N 5.668  1.060  19.115 4.183  0.038  0.352  C2  A1ITW 14 
A1ITW C3  C14 C 0 1 Y N N N N N 6.017  0.519  20.345 3.193  -0.542 -0.441 C3  A1ITW 15 
A1ITW C9  C15 C 0 1 N N S N N N 7.143  -0.503 20.141 2.063  0.439  -0.638 C9  A1ITW 16 
A1ITW O1  O1  O 0 1 N N N N N N 6.651  0.918  16.927 4.462  2.163  1.420  O1  A1ITW 17 
A1ITW O2  O2  O 0 1 N N N N N N 6.202  -2.663 20.381 0.773  -1.236 0.410  O2  A1ITW 18 
A1ITW C11 C16 C 0 1 N N N N N N 8.453  -1.152 22.712 -1.605 0.066  0.425  C11 A1ITW 19 
A1ITW C12 C17 C 0 1 N N R N N N 9.780  -1.879 22.636 -2.686 0.150  -0.657 C12 A1ITW 20 
A1ITW C14 C18 C 0 1 N N N N N N 8.564  -4.049 22.703 -1.450 2.010  -1.780 C14 A1ITW 21 
A1ITW C16 C19 C 0 1 Y N N N N N 10.922 -1.030 23.099 -4.011 -0.273 -0.077 C16 A1ITW 22 
A1ITW C18 C20 C 0 1 Y N N N N N 13.018 0.035  22.654 -5.902 -1.741 -0.081 C18 A1ITW 23 
A1ITW C19 C21 C 0 1 Y N N N N N 12.966 0.630  23.896 -6.443 -1.048 0.986  C19 A1ITW 24 
A1ITW H2  H1  H 0 1 N N N N N N 5.601  0.426  22.442 2.581  -2.284 -1.515 H2  A1ITW 25 
A1ITW H3  H2  H 0 1 N N N N N N 3.825  2.164  22.330 4.609  -3.561 -0.964 H3  A1ITW 26 
A1ITW H4  H3  H 0 1 N N N N N N 3.223  3.138  20.137 6.371  -2.549 0.425  H4  A1ITW 27 
A1ITW H5  H4  H 0 1 N N N N N N 6.649  -1.638 18.341 1.728  1.923  0.908  H5  A1ITW 28 
A1ITW H6  H5  H 0 1 N N N N N N 8.233  -0.792 18.270 2.533  2.555  -0.560 H6  A1ITW 29 
A1ITW H11 H6  H 0 1 N N N N N N 10.642 -3.775 23.221 -3.571 1.659  -1.914 H11 A1ITW 30 
A1ITW H12 H7  H 0 1 N N N N N N 9.481  -3.087 24.405 -3.023 2.253  -0.328 H12 A1ITW 31 
A1ITW H16 H8  H 0 1 N N N N N N 7.127  -3.024 23.945 -0.557 2.687  0.064  H16 A1ITW 32 
A1ITW H15 H9  H 0 1 N N N N N N 6.429  -3.817 22.493 0.615  2.149  -1.165 H15 A1ITW 33 
A1ITW H17 H10 H 0 1 N N N N N N 11.983 -1.191 21.242 -4.266 -1.893 -1.449 H17 A1ITW 34 
A1ITW H20 H11 H 0 1 N N N N N N 11.845 0.924  25.693 -6.190 0.574  2.355  H20 A1ITW 35 
A1ITW H21 H12 H 0 1 N N N N N N 10.083 -0.654 25.037 -4.024 1.265  1.408  H21 A1ITW 36 
A1ITW H1  H13 H 0 1 N N N N N N 4.466  2.559  18.110 6.110  -0.260 1.274  H1  A1ITW 37 
A1ITW H7  H14 H 0 1 N N N N N N 8.094  -0.060 20.471 1.941  0.662  -1.699 H7  A1ITW 38 
A1ITW H8  H15 H 0 1 N N N N N N 8.511  -0.210 22.147 -1.461 -0.975 0.718  H8  A1ITW 39 
A1ITW H9  H16 H 0 1 N N N N N N 8.205  -0.936 23.762 -1.908 0.651  1.294  H9  A1ITW 40 
A1ITW H10 H17 H 0 1 N N N N N N 9.957  -2.092 21.572 -2.424 -0.509 -1.485 H10 A1ITW 41 
A1ITW H14 H18 H 0 1 N N N N N N 8.472  -5.023 23.206 -1.199 1.335  -2.598 H14 A1ITW 42 
A1ITW H13 H19 H 0 1 N N N N N N 8.767  -4.206 21.633 -1.529 3.029  -2.160 H13 A1ITW 43 
A1ITW H18 H20 H 0 1 N N N N N N 13.870 0.197  22.011 -6.430 -2.586 -0.499 H18 A1ITW 44 
A1ITW H19 H21 H 0 1 N N N N N N 13.775 1.271  24.213 -7.393 -1.351 1.401  H19 A1ITW 45 
# 
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 
A1ITW O1  C7  DOUB N N 1  
A1ITW C7  C8  SING N N 2  
A1ITW C7  C2  SING N N 3  
A1ITW C8  C9  SING N N 4  
A1ITW C1  C2  DOUB Y N 5  
A1ITW C1  C6  SING Y N 6  
A1ITW C2  C3  SING Y N 7  
A1ITW C9  C3  SING N N 8  
A1ITW C9  C10 SING N N 9  
A1ITW C6  C5  DOUB Y N 10 
A1ITW C3  C4  DOUB Y N 11 
A1ITW O2  C10 DOUB N N 12 
A1ITW C10 N1  SING N N 13 
A1ITW C5  C4  SING Y N 14 
A1ITW N1  C11 SING N N 15 
A1ITW N1  C15 SING N N 16 
A1ITW C17 C18 DOUB Y N 17 
A1ITW C17 C16 SING Y N 18 
A1ITW C12 C11 SING N N 19 
A1ITW C12 C16 SING N N 20 
A1ITW C12 C13 SING N N 21 
A1ITW C18 C19 SING Y N 22 
A1ITW C14 C15 SING N N 23 
A1ITW C14 C13 SING N N 24 
A1ITW C16 C21 DOUB Y N 25 
A1ITW C19 C20 DOUB Y N 26 
A1ITW C21 C20 SING Y N 27 
A1ITW C4  H2  SING N N 28 
A1ITW C5  H3  SING N N 29 
A1ITW C6  H4  SING N N 30 
A1ITW C8  H5  SING N N 31 
A1ITW C8  H6  SING N N 32 
A1ITW C13 H11 SING N N 33 
A1ITW C13 H12 SING N N 34 
A1ITW C15 H16 SING N N 35 
A1ITW C15 H15 SING N N 36 
A1ITW C17 H17 SING N N 37 
A1ITW C20 H20 SING N N 38 
A1ITW C21 H21 SING N N 39 
A1ITW C1  H1  SING N N 40 
A1ITW C9  H7  SING N N 41 
A1ITW C11 H8  SING N N 42 
A1ITW C11 H9  SING N N 43 
A1ITW C12 H10 SING N N 44 
A1ITW C14 H14 SING N N 45 
A1ITW C14 H13 SING N N 46 
A1ITW C18 H18 SING N N 47 
A1ITW C19 H19 SING N N 48 
# 
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 
A1ITW InChI            InChI                1.06  "InChI=1S/C21H21NO2/c23-20-13-19(17-10-4-5-11-18(17)20)21(24)22-12-6-9-16(14-22)15-7-2-1-3-8-15/h1-5,7-8,10-11,16,19H,6,9,12-14H2/t16-,19-/m0/s1" 
A1ITW InChIKey         InChI                1.06  SIVSQHBZCSYPQG-LPHOPBHVSA-N                                                                                                                       
A1ITW SMILES_CANONICAL CACTVS               3.385 "O=C1C[C@H](C(=O)N2CCC[C@@H](C2)c3ccccc3)c4ccccc14"                                                                                               
A1ITW SMILES           CACTVS               3.385 "O=C1C[CH](C(=O)N2CCC[CH](C2)c3ccccc3)c4ccccc14"                                                                                                  
A1ITW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H]2CCCN(C2)C(=O)[C@H]3CC(=O)c4c3cccc4"                                                                                              
A1ITW SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CCCN(C2)C(=O)C3CC(=O)c4c3cccc4"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1ITW 
_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~{S})-3-[(3~{R})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-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 
A1ITW "Create component" 2024-11-12 PDBE 
A1ITW "Initial release"  2024-11-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ITW 
_pdbx_chem_comp_synonyms.name         "(3S)-3-[(3R)-3-phenylpiperidine-1-carbonyl]indan-1-one" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
