data_QO6
# 
_chem_comp.id                                    QO6 
_chem_comp.name                                  "N-(2,3-dihydro-1H-inden-5-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-(2,3-dihydro-1~{H}-inden-5-yl)ethanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-09 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        175.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QO6 
_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        8A4Y 
_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.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 
QO6 O13  O1  O 0 1 N N N 16.963 -12.364 -0.012 -2.877 -1.039 0.633  O13  QO6 1  
QO6 C11  C1  C 0 1 N N N 17.504 -13.416 -0.044 -3.085 0.053  0.148  C11  QO6 2  
QO6 C12  C2  C 0 1 N N N 18.310 -13.810 -1.280 -4.478 0.628  0.154  C12  QO6 3  
QO6 N10  N1  N 0 1 N N N 17.400 -14.329 1.078  -2.069 0.755  -0.392 N10  QO6 4  
QO6 C7   C3  C 0 1 Y N N 16.631 -13.994 2.261  -0.760 0.269  -0.307 C7   QO6 5  
QO6 C3   C4  C 0 1 Y N N 17.150 -13.166 3.253  0.301  1.149  -0.151 C3   QO6 6  
QO6 C9   C5  C 0 1 Y N N 15.350 -14.542 2.402  -0.518 -1.097 -0.373 C9   QO6 7  
QO6 C5   C6  C 0 1 Y N N 14.577 -14.255 3.523  0.775  -1.571 -0.289 C5   QO6 8  
QO6 C2   C7  C 0 1 Y N N 15.092 -13.419 4.525  1.834  -0.691 -0.138 C2   QO6 9  
QO6 C6   C8  C 0 1 N N N 14.459 -12.951 5.858  3.320  -0.957 -0.022 C6   QO6 10 
QO6 C8   C9  C 0 1 N N N 15.347 -11.812 6.335  3.919  0.341  0.558  C8   QO6 11 
QO6 C4   C10 C 0 1 N N N 16.678 -12.011 5.630  2.907  1.410  0.092  C4   QO6 12 
QO6 C1   C11 C 0 1 Y N N 16.368 -12.880 4.392  1.596  0.669  -0.067 C1   QO6 13 
QO6 H2   H1  H 0 1 N N N 18.269 -12.997 -2.020 -5.159 -0.076 0.633  H2   QO6 14 
QO6 H3   H2  H 0 1 N N N 19.356 -13.992 -0.993 -4.481 1.568  0.705  H3   QO6 15 
QO6 H1   H3  H 0 1 N N N 17.886 -14.726 -1.718 -4.802 0.807  -0.871 H1   QO6 16 
QO6 H4   H4  H 0 1 N N N 17.870 -15.211 1.035  -2.245 1.597  -0.840 H4   QO6 17 
QO6 H5   H5  H 0 1 N N N 18.140 -12.747 3.152  0.116  2.212  -0.096 H5   QO6 18 
QO6 H7   H6  H 0 1 N N N 14.959 -15.193 1.634  -1.341 -1.787 -0.490 H7   QO6 19 
QO6 H8   H7  H 0 1 N N N 13.586 -14.673 3.621  0.962  -2.634 -0.340 H8   QO6 20 
QO6 H10  H8  H 0 1 N N N 13.430 -12.597 5.695  3.503  -1.793 0.653  H10  QO6 21 
QO6 H102 H9  H 0 0 N N N 14.453 -13.770 6.592  3.744  -1.164 -1.005 H102 QO6 22 
QO6 H11  H10 H 0 1 N N N 15.479 -11.859 7.426  3.962  0.296  1.646  H11  QO6 23 
QO6 H092 H11 H 0 0 N N N 14.908 -10.842 6.060  4.908  0.532  0.140  H092 QO6 24 
QO6 H12  H12 H 0 1 N N N 17.390 -12.526 6.292  2.809  2.191  0.846  H12  QO6 25 
QO6 H13  H13 H 0 1 N N N 17.098 -11.042 5.323  3.222  1.840  -0.858 H13  QO6 26 
# 
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 
QO6 C12 C11  SING N N 1  
QO6 C11 O13  DOUB N N 2  
QO6 C11 N10  SING N N 3  
QO6 N10 C7   SING N N 4  
QO6 C7  C9   DOUB Y N 5  
QO6 C7  C3   SING Y N 6  
QO6 C9  C5   SING Y N 7  
QO6 C3  C1   DOUB Y N 8  
QO6 C5  C2   DOUB Y N 9  
QO6 C1  C2   SING Y N 10 
QO6 C1  C4   SING N N 11 
QO6 C2  C6   SING N N 12 
QO6 C4  C8   SING N N 13 
QO6 C6  C8   SING N N 14 
QO6 C12 H2   SING N N 15 
QO6 C12 H3   SING N N 16 
QO6 C12 H1   SING N N 17 
QO6 N10 H4   SING N N 18 
QO6 C3  H5   SING N N 19 
QO6 C9  H7   SING N N 20 
QO6 C5  H8   SING N N 21 
QO6 C6  H10  SING N N 22 
QO6 C6  H102 SING N N 23 
QO6 C8  H11  SING N N 24 
QO6 C8  H092 SING N N 25 
QO6 C4  H12  SING N N 26 
QO6 C4  H13  SING N N 27 
# 
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 
QO6 InChI            InChI                1.06    "InChI=1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,12,13)" 
QO6 InChIKey         InChI                1.06    WOYOJAPRKMBKEU-UHFFFAOYSA-N                                                       
QO6 SMILES_CANONICAL CACTVS               3.385   "CC(=O)Nc1ccc2CCCc2c1"                                                            
QO6 SMILES           CACTVS               3.385   "CC(=O)Nc1ccc2CCCc2c1"                                                            
QO6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1ccc2c(c1)CCC2"                                                          
QO6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1ccc2c(c1)CCC2"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           QO6 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "~{N}-(2,3-dihydro-1~{H}-inden-5-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QO6 "Create component" 2022-11-09 PDBE 
QO6 "Initial release"  2022-11-23 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      QO6 
_pdbx_chem_comp_synonyms.name         "~{N}-(2,3-dihydro-1~{H}-inden-5-yl)ethanamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
