data_UAO
# 
_chem_comp.id                                    UAO 
_chem_comp.name                                  "(5~{S})-5-(1~{H}-indol-2-yl)pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-31 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        200.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UAO 
_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        8QEJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
UAO C4  C1  C 0 1 Y N N N N N -6.027  0.434  -17.443 -3.422 -1.053 -0.406 C4  UAO 1  
UAO C5  C2  C 0 1 Y N N N N N -7.864  -1.238 -17.335 -0.817 -1.444 -0.386 C5  UAO 2  
UAO C6  C3  C 0 1 N N S N N N -9.111  -3.409 -16.951 1.640  -0.922 -0.097 C6  UAO 3  
UAO C7  C4  C 0 1 N N N N N N -10.234 -2.794 -17.791 2.242  -0.791 1.320  C7  UAO 4  
UAO N12 N1  N 0 1 Y N N N N N -6.639  -2.922 -16.651 -0.355 0.626  0.269  N12 UAO 5  
UAO C13 C5  C 0 1 Y N N N N N -5.836  -1.871 -16.783 -1.729 0.583  0.182  C13 UAO 6  
UAO O   O1  O 0 1 N N N N N N -11.812 -3.648 -14.785 4.298  1.234  -0.791 O   UAO 7  
UAO C11 C6  C 0 1 N N N N N N -11.024 -3.557 -15.729 3.506  0.442  -0.325 C11 UAO 8  
UAO C9  C7  C 0 1 N N N N N N -11.424 -3.550 -17.205 3.656  -0.247 1.013  C9  UAO 9  
UAO N   N2  N 0 1 N N N N N N -9.704  -3.469 -15.608 2.368  0.051  -0.922 N   UAO 10 
UAO C12 C8  C 0 1 Y N N N N N -7.860  -2.523 -16.986 0.171  -0.590 -0.074 C12 UAO 11 
UAO C14 C9  C 0 1 Y N N N N N -6.611  -0.804 -17.220 -2.078 -0.715 -0.232 C14 UAO 12 
UAO C3  C10 C 0 1 Y N N N N N -4.666  0.608  -17.229 -4.391 -0.119 -0.174 C3  UAO 13 
UAO C2  C11 C 0 1 Y N N N N N -3.889  -0.458 -16.793 -4.052 1.164  0.234  C2  UAO 14 
UAO C1  C12 C 0 1 Y N N N N N -4.473  -1.698 -16.569 -2.733 1.518  0.412  C1  UAO 15 
UAO H4  H1  H 0 1 N N N N N N -6.631  1.263  -17.783 -3.693 -2.048 -0.728 H4  UAO 16 
UAO H5  H2  H 0 1 N N N N N N -8.719  -0.659 -17.651 -0.703 -2.473 -0.694 H5  UAO 17 
UAO H6  H3  H 0 1 N N N N N N -8.871  -4.417 -17.321 1.793  -1.930 -0.480 H6  UAO 18 
UAO H8  H4  H 0 1 N N N N N N -10.104 -2.999 -18.864 1.673  -0.083 1.922  H8  UAO 19 
UAO H7  H5  H 0 1 N N N N N N -10.318 -1.709 -17.633 2.296  -1.763 1.811  H7  UAO 20 
UAO H12 H6  H 0 1 N N N N N N -6.374  -3.840 -16.355 0.162  1.403  0.532  H12 UAO 21 
UAO H10 H7  H 0 1 N N N N N N -12.371 -3.015 -17.370 3.964  0.466  1.778  H10 UAO 22 
UAO H9  H8  H 0 1 N N N N N N -11.503 -4.569 -17.613 4.373  -1.065 0.943  H9  UAO 23 
UAO H67 H9  H 0 1 N N N N N N -9.198  -3.447 -14.746 2.065  0.370  -1.786 H67 UAO 24 
UAO H3  H10 H 0 1 N N N N N N -4.211  1.572  -17.402 -5.431 -0.381 -0.309 H3  UAO 25 
UAO H2  H11 H 0 1 N N N N N N -2.830  -0.322 -16.628 -4.830 1.891  0.413  H2  UAO 26 
UAO H1  H12 H 0 1 N N N N N N -3.869  -2.527 -16.229 -2.479 2.519  0.730  H1  UAO 27 
# 
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 
UAO C7  C9  SING N N 1  
UAO C7  C6  SING N N 2  
UAO C4  C3  DOUB Y N 3  
UAO C4  C14 SING Y N 4  
UAO C5  C14 SING Y N 5  
UAO C5  C12 DOUB Y N 6  
UAO C3  C2  SING Y N 7  
UAO C14 C13 DOUB Y N 8  
UAO C9  C11 SING N N 9  
UAO C12 C6  SING N N 10 
UAO C12 N12 SING Y N 11 
UAO C6  N   SING N N 12 
UAO C2  C1  DOUB Y N 13 
UAO C13 N12 SING Y N 14 
UAO C13 C1  SING Y N 15 
UAO C11 N   SING N N 16 
UAO C11 O   DOUB N N 17 
UAO C4  H4  SING N N 18 
UAO C5  H5  SING N N 19 
UAO C6  H6  SING N N 20 
UAO C7  H8  SING N N 21 
UAO C7  H7  SING N N 22 
UAO N12 H12 SING N N 23 
UAO C9  H10 SING N N 24 
UAO C9  H9  SING N N 25 
UAO N   H67 SING N N 26 
UAO C3  H3  SING N N 27 
UAO C2  H2  SING N N 28 
UAO C1  H1  SING N N 29 
# 
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 
UAO InChI            InChI                1.06  "InChI=1S/C12H12N2O/c15-12-6-5-10(14-12)11-7-8-3-1-2-4-9(8)13-11/h1-4,7,10,13H,5-6H2,(H,14,15)/t10-/m0/s1" 
UAO InChIKey         InChI                1.06  SNOGMRAGDZEUJL-JTQLQIEISA-N                                                                                
UAO SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@H](N1)c2[nH]c3ccccc3c2"                                                                          
UAO SMILES           CACTVS               3.385 "O=C1CC[CH](N1)c2[nH]c3ccccc3c2"                                                                           
UAO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc([nH]2)[C@@H]3CCC(=O)N3"                                                                     
UAO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc([nH]2)C3CCC(=O)N3"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           UAO 
_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~{S})-5-(1~{H}-indol-2-yl)pyrrolidin-2-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 
UAO "Create component" 2023-08-31 PDBE 
UAO "Initial release"  2024-09-11 RCSB 
# 
