data_BQ2
# 
_chem_comp.id                                    BQ2 
_chem_comp.name                                  "1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-12 
_chem_comp.pdbx_modified_date                    2019-02-01 
_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                        191.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BQ2 
_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        6EPN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BQ2 N1  N1  N 0 1 N N N 184.515 120.404 280.525 -1.016 0.375  -0.521 N1  BQ2 1  
BQ2 C4  C1  C 0 1 Y N N 184.453 119.733 278.119 1.240  -0.514 -0.338 C4  BQ2 2  
BQ2 C5  C2  C 0 1 N N N 183.312 121.266 280.284 -0.467 1.726  -0.724 C5  BQ2 3  
BQ2 C6  C3  C 0 1 Y N N 183.216 120.342 277.958 1.640  0.704  0.146  C6  BQ2 4  
BQ2 C8  C4  C 0 1 N N N 182.389 120.694 279.190 0.723  1.896  0.219  C8  BQ2 5  
BQ2 C13 C5  C 0 1 Y N N 184.749 119.715 275.722 3.423  -1.421 0.097  C13 BQ2 6  
BQ2 C12 C6  C 0 1 Y N N 182.744 120.647 276.680 2.943  0.865  0.602  C12 BQ2 7  
BQ2 C14 C7  C 0 1 Y N N 183.507 120.333 275.562 3.830  -0.191 0.578  C14 BQ2 8  
BQ2 C11 C8  C 0 1 Y N N 185.221 119.416 277.000 2.135  -1.575 -0.355 C11 BQ2 9  
BQ2 C3  C9  C 0 1 N N N 184.973 119.397 279.515 -0.153 -0.761 -0.861 C3  BQ2 10 
BQ2 C2  C10 C 0 1 N N N 185.212 120.530 281.661 -2.260 0.190  -0.036 C2  BQ2 11 
BQ2 O7  O1  O 0 1 N N N 186.192 119.808 281.873 -2.951 1.147  0.242  O7  BQ2 12 
BQ2 C9  C11 C 0 1 N N N 184.795 121.575 282.696 -2.792 -1.206 0.160  C9  BQ2 13 
BQ2 O10 O2  O 0 1 N N N 185.883 121.892 283.561 -4.122 -1.140 0.680  O10 BQ2 14 
BQ2 H1  H1  H 0 1 N N N 183.650 122.266 279.974 -0.137 1.838  -1.757 H1  BQ2 15 
BQ2 H2  H2  H 0 1 N N N 182.742 121.346 281.221 -1.228 2.472  -0.497 H2  BQ2 16 
BQ2 H3  H3  H 0 1 N N N 181.631 121.445 278.921 1.277  2.792  -0.060 H3  BQ2 17 
BQ2 H4  H4  H 0 1 N N N 181.891 119.789 279.568 0.357  2.005  1.240  H4  BQ2 18 
BQ2 H5  H5  H 0 1 N N N 185.345 119.468 274.855 4.108  -2.255 0.078  H5  BQ2 19 
BQ2 H6  H6  H 0 1 N N N 181.784 121.128 276.560 3.263  1.825  0.978  H6  BQ2 20 
BQ2 H7  H7  H 0 1 N N N 183.141 120.566 274.573 4.841  -0.056 0.933  H7  BQ2 21 
BQ2 H8  H8  H 0 1 N N N 186.182 118.939 277.122 1.811  -2.533 -0.733 H8  BQ2 22 
BQ2 H9  H9  H 0 1 N N N 184.601 118.403 279.806 -0.554 -1.669 -0.412 H9  BQ2 23 
BQ2 H10 H10 H 0 1 N N N 186.073 119.385 279.494 -0.118 -0.877 -1.944 H10 BQ2 24 
BQ2 H11 H11 H 0 1 N N N 184.470 122.488 282.176 -2.802 -1.729 -0.797 H11 BQ2 25 
BQ2 H12 H12 H 0 1 N N N 183.962 121.178 283.295 -2.154 -1.743 0.861  H12 BQ2 26 
BQ2 H13 H13 H 0 1 N N N 186.598 121.286 283.406 -4.528 -2.005 0.831  H13 BQ2 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 
BQ2 C14 C13 DOUB Y N 1  
BQ2 C14 C12 SING Y N 2  
BQ2 C13 C11 SING Y N 3  
BQ2 C12 C6  DOUB Y N 4  
BQ2 C11 C4  DOUB Y N 5  
BQ2 C6  C4  SING Y N 6  
BQ2 C6  C8  SING N N 7  
BQ2 C4  C3  SING N N 8  
BQ2 C8  C5  SING N N 9  
BQ2 C3  N1  SING N N 10 
BQ2 C5  N1  SING N N 11 
BQ2 N1  C2  SING N N 12 
BQ2 C2  O7  DOUB N N 13 
BQ2 C2  C9  SING N N 14 
BQ2 C9  O10 SING N N 15 
BQ2 C5  H1  SING N N 16 
BQ2 C5  H2  SING N N 17 
BQ2 C8  H3  SING N N 18 
BQ2 C8  H4  SING N N 19 
BQ2 C13 H5  SING N N 20 
BQ2 C12 H6  SING N N 21 
BQ2 C14 H7  SING N N 22 
BQ2 C11 H8  SING N N 23 
BQ2 C3  H9  SING N N 24 
BQ2 C3  H10 SING N N 25 
BQ2 C9  H11 SING N N 26 
BQ2 C9  H12 SING N N 27 
BQ2 O10 H13 SING N N 28 
# 
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 
BQ2 InChI            InChI                1.03  "InChI=1S/C11H13NO2/c13-8-11(14)12-6-5-9-3-1-2-4-10(9)7-12/h1-4,13H,5-8H2" 
BQ2 InChIKey         InChI                1.03  GAWPDYDIDUAIGZ-UHFFFAOYSA-N                                                
BQ2 SMILES_CANONICAL CACTVS               3.385 "OCC(=O)N1CCc2ccccc2C1"                                                    
BQ2 SMILES           CACTVS               3.385 "OCC(=O)N1CCc2ccccc2C1"                                                    
BQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCN(C2)C(=O)CO"                                                
BQ2 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCN(C2)C(=O)CO"                                                
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
BQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BQ2 "Create component" 2017-10-12 EBI  
BQ2 "Initial release"  2019-02-06 RCSB 
# 
