data_9YE
# 
_chem_comp.id                                    9YE 
_chem_comp.name                                  "4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-02 
_chem_comp.pdbx_modified_date                    2017-12-22 
_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                        363.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9YE 
_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        5OMY 
_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 
9YE C1  C1  C 0 1 Y N N -17.373 5.236  20.169 0.146  -3.930 0.004  C1  9YE 1  
9YE C10 C2  C 0 1 Y N N -20.351 0.845  18.001 -2.104 1.396  0.067  C10 9YE 2  
9YE C11 C3  C 0 1 Y N N -20.323 1.152  19.352 -2.908 0.271  -0.037 C11 9YE 3  
9YE C12 C4  C 0 1 N N N -21.135 -0.297 17.454 -2.663 2.797  0.086  C12 9YE 4  
9YE C13 C5  C 0 1 N N N -22.333 -0.543 18.348 -4.069 2.789  -0.520 C13 9YE 5  
9YE C14 C6  C 0 1 N N N -21.942 -0.723 19.789 -4.949 1.739  0.166  C14 9YE 6  
9YE C15 C7  C 0 1 N N N -21.048 0.366  20.340 -4.370 0.363  -0.129 C15 9YE 7  
9YE C16 C8  C 0 1 N N N -17.362 5.213  15.109 3.737  -0.448 0.421  C16 9YE 8  
9YE C17 C9  C 0 1 N N N -19.283 1.852  15.845 0.319  1.902  0.259  C17 9YE 9  
9YE C18 C10 C 0 1 N N N -20.374 2.627  15.145 0.451  2.728  -1.023 C18 9YE 10 
9YE C19 C11 C 0 1 N N N -18.965 0.507  15.211 0.107  2.839  1.450  C19 9YE 11 
9YE C2  C12 C 0 1 Y N N -16.674 5.979  19.234 1.539  -3.914 0.110  C2  9YE 12 
9YE C20 C13 C 0 1 N N N -17.327 4.486  13.810 4.345  0.927  0.525  C20 9YE 13 
9YE C21 C14 C 0 1 N N N -16.421 4.612  12.862 5.361  1.252  -0.235 C21 9YE 14 
9YE C22 C15 C 0 1 N N N -15.382 5.692  12.880 6.007  0.214  -1.115 C22 9YE 15 
9YE C23 C16 C 0 1 N N N -16.350 3.688  11.684 5.885  2.665  -0.228 C23 9YE 16 
9YE C3  C17 C 0 1 Y N N -16.708 5.668  17.890 2.246  -2.740 0.212  C3  9YE 17 
9YE C4  C18 C 0 1 Y N N -17.453 4.591  17.437 1.611  -1.490 0.217  C4  9YE 18 
9YE C5  C19 C 0 1 Y N N -18.170 3.818  18.359 0.221  -1.490 0.112  C5  9YE 19 
9YE C6  C20 C 0 1 Y N N -18.114 4.165  19.741 -0.499 -2.703 0.001  C6  9YE 20 
9YE C7  C21 C 0 1 Y N N -19.022 2.659  18.231 -0.734 -0.369 0.090  C7  9YE 21 
9YE C8  C22 C 0 1 Y N N -19.490 2.287  19.522 -2.020 -0.885 -0.025 C8  9YE 22 
9YE C9  C23 C 0 1 N N N -18.941 3.222  20.525 -1.930 -2.358 -0.089 C9  9YE 23 
9YE N1  N1  N 0 1 Y N N -19.544 1.773  17.302 -0.827 0.997  0.140  N1  9YE 24 
9YE O1  O1  O 0 1 N N N -19.103 3.256  21.732 -2.857 -3.136 -0.198 O1  9YE 25 
9YE O2  O2  O 0 1 N N N -20.948 0.555  21.547 -5.065 -0.588 -0.420 O2  9YE 26 
9YE O3  O3  O 0 1 N N N -17.522 4.210  16.121 2.316  -0.334 0.319  O3  9YE 27 
9YE H1  H1  H 0 1 N N N -17.335 5.495  21.217 -0.403 -4.857 -0.078 H1  9YE 28 
9YE H2  H2  H 0 1 N N N -21.477 -0.056 16.437 -2.713 3.156  1.114  H2  9YE 29 
9YE H3  H3  H 0 1 N N N -20.504 -1.198 17.426 -2.019 3.454  -0.498 H3  9YE 30 
9YE H4  H4  H 0 1 N N N -23.014 0.317  18.271 -4.520 3.773  -0.394 H4  9YE 31 
9YE H5  H5  H 0 1 N N N -22.849 -1.452 18.005 -4.000 2.560  -1.584 H5  9YE 32 
9YE H6  H6  H 0 1 N N N -22.861 -0.751 20.393 -4.956 1.912  1.242  H6  9YE 33 
9YE H7  H7  H 0 1 N N N -21.412 -1.682 19.883 -5.965 1.801  -0.224 H7  9YE 34 
9YE H8  H8  H 0 1 N N N -16.423 5.765  15.263 4.126  -0.952 -0.464 H8  9YE 35 
9YE H9  H9  H 0 1 N N N -18.208 5.916  15.131 3.992  -1.026 1.309  H9  9YE 36 
9YE H10 H10 H 0 1 N N N -18.370 2.455  15.733 1.227  1.320  0.411  H10 9YE 37 
9YE H11 H11 H 0 1 N N N -20.539 3.581  15.666 1.358  3.330  -0.975 H11 9YE 38 
9YE H12 H12 H 0 1 N N N -20.074 2.824  14.105 0.504  2.059  -1.882 H12 9YE 39 
9YE H13 H13 H 0 1 N N N -21.304 2.040  15.153 -0.415 3.383  -1.124 H13 9YE 40 
9YE H14 H14 H 0 1 N N N -18.164 0.013  15.781 -0.107 2.250  2.342  H14 9YE 41 
9YE H15 H15 H 0 1 N N N -19.865 -0.125 15.221 1.009  3.430  1.612  H15 9YE 42 
9YE H16 H16 H 0 1 N N N -18.636 0.660  14.173 -0.730 3.505  1.244  H16 9YE 43 
9YE H17 H17 H 0 1 N N N -16.087 6.823  19.564 2.075  -4.851 0.112  H17 9YE 44 
9YE H18 H18 H 0 1 N N N -18.126 3.783  13.626 3.943  1.643  1.225  H18 9YE 45 
9YE H19 H19 H 0 1 N N N -15.515 6.315  13.777 5.458  0.142  -2.055 H19 9YE 46 
9YE H20 H20 H 0 1 N N N -14.381 5.237  12.895 7.039  0.500  -1.318 H20 9YE 47 
9YE H21 H21 H 0 1 N N N -15.487 6.317  11.981 5.991  -0.752 -0.610 H21 9YE 48 
9YE H22 H22 H 0 1 N N N -17.148 2.935  11.760 5.365  3.250  -0.987 H22 9YE 49 
9YE H23 H23 H 0 1 N N N -16.478 4.266  10.757 5.716  3.111  0.753  H23 9YE 50 
9YE H24 H24 H 0 1 N N N -15.371 3.186  11.671 6.953  2.658  -0.444 H24 9YE 51 
9YE H25 H25 H 0 1 N N N -16.150 6.268  17.186 3.322  -2.782 0.292  H25 9YE 52 
# 
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 
9YE C23 C21 SING N N 1  
9YE C21 C22 SING N N 2  
9YE C21 C20 DOUB N N 3  
9YE C20 C16 SING N N 4  
9YE C16 O3  SING N N 5  
9YE C18 C17 SING N N 6  
9YE C19 C17 SING N N 7  
9YE C17 N1  SING N N 8  
9YE O3  C4  SING N N 9  
9YE N1  C10 SING Y N 10 
9YE N1  C7  SING Y N 11 
9YE C4  C3  DOUB Y N 12 
9YE C4  C5  SING Y N 13 
9YE C12 C10 SING N N 14 
9YE C12 C13 SING N N 15 
9YE C3  C2  SING Y N 16 
9YE C10 C11 DOUB Y N 17 
9YE C7  C5  SING N N 18 
9YE C7  C8  DOUB Y N 19 
9YE C13 C14 SING N N 20 
9YE C5  C6  DOUB Y N 21 
9YE C2  C1  DOUB Y N 22 
9YE C11 C8  SING Y N 23 
9YE C11 C15 SING N N 24 
9YE C8  C9  SING N N 25 
9YE C6  C1  SING Y N 26 
9YE C6  C9  SING N N 27 
9YE C14 C15 SING N N 28 
9YE C15 O2  DOUB N N 29 
9YE C9  O1  DOUB N N 30 
9YE C1  H1  SING N N 31 
9YE C12 H2  SING N N 32 
9YE C12 H3  SING N N 33 
9YE C13 H4  SING N N 34 
9YE C13 H5  SING N N 35 
9YE C14 H6  SING N N 36 
9YE C14 H7  SING N N 37 
9YE C16 H8  SING N N 38 
9YE C16 H9  SING N N 39 
9YE C17 H10 SING N N 40 
9YE C18 H11 SING N N 41 
9YE C18 H12 SING N N 42 
9YE C18 H13 SING N N 43 
9YE C19 H14 SING N N 44 
9YE C19 H15 SING N N 45 
9YE C19 H16 SING N N 46 
9YE C2  H17 SING N N 47 
9YE C20 H18 SING N N 48 
9YE C22 H19 SING N N 49 
9YE C22 H20 SING N N 50 
9YE C22 H21 SING N N 51 
9YE C23 H22 SING N N 52 
9YE C23 H23 SING N N 53 
9YE C23 H24 SING N N 54 
9YE C3  H25 SING N N 55 
# 
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 
9YE InChI            InChI                1.03  "InChI=1S/C23H25NO3/c1-13(2)11-12-27-18-10-5-7-15-19(18)22-21(23(15)26)20-16(24(22)14(3)4)8-6-9-17(20)25/h5,7,10-11,14H,6,8-9,12H2,1-4H3" 
9YE InChIKey         InChI                1.03  IGWUYWFNHIJBBD-UHFFFAOYSA-N                                                                                                               
9YE SMILES_CANONICAL CACTVS               3.385 "CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C(C)C)c4c13"                                                                                        
9YE SMILES           CACTVS               3.385 "CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C(C)C)c4c13"                                                                                        
9YE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c3c1-c4c(cccc4OCC=C(C)C)C3=O)C(=O)CCC2"                                                                                       
9YE SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c3c1-c4c(cccc4OCC=C(C)C)C3=O)C(=O)CCC2"                                                                                       
# 
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 
9YE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-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 
9YE "Create component" 2017-08-02 EBI  
9YE "Initial release"  2017-12-27 RCSB 
# 
