data_JJY
# 
_chem_comp.id                                    JJY 
_chem_comp.name                                  "3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        215.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JJY 
_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        5QFP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
JJY C10  C1  C 0 1 N N N 43.904 -17.324 -30.419 -3.621 1.036  -0.419 C10  JJY 1  
JJY C15  C2  C 0 1 Y N N 42.225 -16.290 -26.771 0.000  -1.092 -0.002 C15  JJY 2  
JJY O01  O1  O 0 1 N N N 41.355 -15.231 -24.362 2.548  -2.279 0.130  O01  JJY 3  
JJY C02  C3  C 0 1 N N N 42.503 -15.422 -24.536 2.486  -1.086 -0.073 C02  JJY 4  
JJY C03  C4  C 0 1 N N N 43.517 -14.982 -23.435 3.731  -0.275 -0.370 C03  JJY 5  
JJY C04  C5  C 0 1 N N N 44.649 -15.894 -23.393 3.620  1.036  0.421  C04  JJY 6  
JJY C05  C6  C 0 1 N N N 45.250 -16.062 -24.726 2.428  1.839  -0.091 C05  JJY 7  
JJY C06  C7  C 0 1 Y N N 44.357 -16.311 -25.812 1.160  1.026  -0.041 C06  JJY 8  
JJY N07  N1  N 0 1 Y N N 44.809 -16.815 -26.851 0.000  1.657  -0.000 N07  JJY 9  
JJY C08  C8  C 0 1 Y N N 44.063 -17.084 -27.914 -1.160 1.026  0.039  C08  JJY 10 
JJY C09  C9  C 0 1 N N N 44.659 -17.682 -29.145 -2.428 1.838  0.091  C09  JJY 11 
JJY C11  C10 C 0 1 N N N 42.556 -17.859 -30.354 -3.730 -0.275 0.372  C11  JJY 12 
JJY C12  C11 C 0 1 N N N 41.833 -17.224 -29.152 -2.486 -1.086 0.073  C12  JJY 13 
JJY O13  O2  O 0 1 N N N 40.649 -17.228 -29.194 -2.548 -2.280 -0.129 O13  JJY 14 
JJY C14  C12 C 0 1 Y N N 42.732 -16.807 -27.924 -1.197 -0.371 0.037  C14  JJY 15 
JJY C16  C13 C 0 1 Y N N 43.046 -16.023 -25.736 1.197  -0.371 -0.040 C16  JJY 16 
JJY H102 H1  H 0 0 N N N 44.426 -17.753 -31.287 -4.533 1.617  -0.287 H102 JJY 17 
JJY H101 H2  H 0 0 N N N 43.859 -16.230 -30.522 -3.483 0.812  -1.477 H101 JJY 18 
JJY H151 H3  H 0 0 N N N 41.166 -16.094 -26.686 0.000  -2.172 -0.002 H151 JJY 19 
JJY H032 H4  H 0 0 N N N 43.878 -13.967 -23.659 4.617  -0.825 -0.053 H032 JJY 20 
JJY H031 H5  H 0 0 N N N 43.013 -14.984 -22.457 3.788  -0.060 -1.437 H031 JJY 21 
JJY H042 H6  H 0 0 N N N 44.307 -16.874 -23.028 3.481  0.812  1.478  H042 JJY 22 
JJY H041 H7  H 0 0 N N N 45.408 -15.492 -22.706 4.533  1.618  0.289  H041 JJY 23 
JJY H052 H8  H 0 0 N N N 45.950 -16.909 -24.670 2.305  2.729  0.526  H052 JJY 24 
JJY H051 H9  H 0 0 N N N 45.806 -15.142 -24.958 2.616  2.141  -1.121 H051 JJY 25 
JJY H091 H10 H 0 0 N N N 44.659 -18.777 -29.036 -2.306 2.729  -0.526 H091 JJY 26 
JJY H092 H11 H 0 0 N N N 45.694 -17.323 -29.241 -2.615 2.142  1.121  H092 JJY 27 
JJY H111 H12 H 0 0 N N N 42.016 -17.617 -31.281 -3.786 -0.060 1.439  H111 JJY 28 
JJY H112 H13 H 0 0 N N N 42.596 -18.951 -30.228 -4.616 -0.825 0.056  H112 JJY 29 
# 
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 
JJY C10 C11  SING N N 1  
JJY C10 C09  SING N N 2  
JJY C11 C12  SING N N 3  
JJY O13 C12  DOUB N N 4  
JJY C12 C14  SING N N 5  
JJY C09 C08  SING N N 6  
JJY C14 C08  DOUB Y N 7  
JJY C14 C15  SING Y N 8  
JJY C08 N07  SING Y N 9  
JJY N07 C06  DOUB Y N 10 
JJY C15 C16  DOUB Y N 11 
JJY C06 C16  SING Y N 12 
JJY C06 C05  SING N N 13 
JJY C16 C02  SING N N 14 
JJY C05 C04  SING N N 15 
JJY C02 O01  DOUB N N 16 
JJY C02 C03  SING N N 17 
JJY C03 C04  SING N N 18 
JJY C10 H102 SING N N 19 
JJY C10 H101 SING N N 20 
JJY C15 H151 SING N N 21 
JJY C03 H032 SING N N 22 
JJY C03 H031 SING N N 23 
JJY C04 H042 SING N N 24 
JJY C04 H041 SING N N 25 
JJY C05 H052 SING N N 26 
JJY C05 H051 SING N N 27 
JJY C09 H091 SING N N 28 
JJY C09 H092 SING N N 29 
JJY C11 H111 SING N N 30 
JJY C11 H112 SING N N 31 
# 
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 
JJY SMILES           ACDLabs              12.01 "C2CC(c3cc1C(=O)CCCc1nc3C2)=O"                                                 
JJY InChI            InChI                1.03  "InChI=1S/C13H13NO2/c15-12-5-1-3-10-8(12)7-9-11(14-10)4-2-6-13(9)16/h7H,1-6H2" 
JJY InChIKey         InChI                1.03  ANTYWKFHKPMJLE-UHFFFAOYSA-N                                                    
JJY SMILES_CANONICAL CACTVS               3.385 "O=C1CCCc2nc3CCCC(=O)c3cc12"                                                   
JJY SMILES           CACTVS               3.385 "O=C1CCCc2nc3CCCC(=O)c3cc12"                                                   
JJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c2c(nc3c1C(=O)CCC3)CCCC2=O"                                                 
JJY SMILES           "OpenEye OEToolkits" 2.0.6 "c1c2c(nc3c1C(=O)CCC3)CCCC2=O"                                                 
# 
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 
JJY "SYSTEMATIC NAME" ACDLabs              12.01 "3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione" 
JJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2,3,4,5,6,7-hexahydroacridine-1,8-dione       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JJY "Create component" 2018-09-11 RCSB 
JJY "Initial release"  2018-10-10 RCSB 
# 
