data_OIK
# 
_chem_comp.id                                    OIK 
_chem_comp.name                                  "(isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-17 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        317.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OIK 
_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        7GFS 
_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.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 
OIK N1  N1  N 0 1 N N N N N N 10.150 -1.846 22.894 -2.701 0.673  0.252  N1  OIK 1  
OIK C4  C1  C 0 1 N N N N N N 8.467  -0.442 21.773 -1.104 1.035  2.073  C4  OIK 2  
OIK C5  C2  C 0 1 Y N N N N N 11.475 -2.078 23.343 -3.850 0.005  -0.178 C5  OIK 3  
OIK C6  C3  C 0 1 Y N N N N N 11.708 -2.807 24.514 -4.437 0.341  -1.391 C6  OIK 4  
OIK C7  C4  C 0 1 Y N N N N N 13.004 -2.977 24.986 -5.573 -0.321 -1.814 C7  OIK 5  
OIK C8  C5  C 0 1 Y N N N N N 14.074 -2.431 24.306 -6.126 -1.317 -1.030 C8  OIK 6  
OIK C10 C6  C 0 1 Y N N N N N 12.574 -1.553 22.644 -4.405 -1.000 0.604  C10 OIK 7  
OIK C13 C7  C 0 1 Y N N N N N 5.783  1.127  17.730 4.109  0.875  -1.786 C13 OIK 8  
OIK C15 C8  C 0 1 Y N N N N N 4.213  2.332  19.244 4.933  -1.362 -1.192 C15 OIK 9  
OIK C17 C9  C 0 1 Y N N N N N 3.975  1.584  21.502 3.897  -2.520 0.637  C17 OIK 10 
OIK O   O1  O 0 1 N N N N N N 5.960  -2.760 20.597 1.549  0.595  2.480  O   OIK 11 
OIK C   C10 C 0 1 N N N N N N 6.657  -1.762 20.688 1.225  0.829  1.332  C   OIK 12 
OIK C11 C11 C 0 1 Y N N N N N 6.444  -0.617 19.741 2.239  0.814  0.262  C11 OIK 13 
OIK C19 C12 C 0 1 Y N N N N N 5.497  0.404  20.032 3.117  -0.340 0.067  C19 OIK 14 
OIK C18 C13 C 0 1 Y N N N N N 4.883  0.585  21.299 3.048  -1.478 0.873  C18 OIK 15 
OIK C16 C14 C 0 1 Y N N N N N 3.641  2.453  20.478 4.846  -2.454 -0.381 C16 OIK 16 
OIK C14 C15 C 0 1 Y N N N N N 5.152  1.304  18.986 4.067  -0.277 -0.985 C14 OIK 17 
OIK N2  N2  N 0 1 Y N N N N N 6.674  0.179  17.469 3.292  1.878  -1.568 N2  OIK 18 
OIK C12 C16 C 0 1 Y N N N N N 6.978  -0.673 18.455 2.387  1.890  -0.604 C12 OIK 19 
OIK N   N3  N 0 1 N N N N N N 7.592  -1.618 21.654 -0.062 1.102  1.037  N   OIK 20 
OIK C3  C17 C 0 1 N N N N N N 9.925  -0.876 21.813 -2.251 0.162  1.554  C3  OIK 21 
OIK C2  C18 C 0 1 N N N N N N 9.267  -3.017 22.792 -1.633 0.584  -0.753 C2  OIK 22 
OIK C1  C19 C 0 1 N N N N N N 7.795  -2.604 22.724 -0.461 1.474  -0.328 C1  OIK 23 
OIK C9  C20 C 0 1 Y N N N N N 13.861 -1.728 23.138 -5.544 -1.654 0.178  C9  OIK 24 
OIK H1  H1  H 0 1 N N N N N N 8.308  0.219  20.908 -0.691 0.595  2.980  H1  OIK 25 
OIK H2  H2  H 0 1 N N N N N N 8.223  0.100  22.698 -1.475 2.037  2.288  H2  OIK 26 
OIK H3  H3  H 0 1 N N N N N N 10.878 -3.239 25.053 -4.006 1.120  -2.003 H3  OIK 27 
OIK H4  H4  H 0 1 N N N N N N 13.175 -3.540 25.891 -6.030 -0.060 -2.757 H4  OIK 28 
OIK H5  H5  H 0 1 N N N N N N 15.077 -2.554 24.688 -7.015 -1.833 -1.362 H5  OIK 29 
OIK H6  H6  H 0 1 N N N N N N 12.419 -1.013 21.722 -3.951 -1.263 1.548  H6  OIK 30 
OIK H7  H7  H 0 1 N N N N N N 5.522  1.808  16.933 4.826  0.939  -2.591 H7  OIK 31 
OIK H8  H8  H 0 1 N N N N N N 3.947  3.025  18.459 5.663  -1.332 -1.987 H8  OIK 32 
OIK H9  H9  H 0 1 N N N N N N 3.513  1.697  22.471 3.845  -3.401 1.259  H9  OIK 33 
OIK H10 H10 H 0 1 N N N N N N 5.138  -0.077 22.114 2.327  -1.534 1.675  H10 OIK 34 
OIK H11 H11 H 0 1 N N N N N N 2.919  3.236  20.657 5.512  -3.289 -0.540 H11 OIK 35 
OIK H12 H12 H 0 1 N N N N N N 7.687  -1.459 18.239 1.749  2.754  -0.487 H12 OIK 36 
OIK H13 H13 H 0 1 N N N N N N 10.190 -1.340 20.851 -3.079 0.191  2.261  H13 OIK 37 
OIK H14 H14 H 0 1 N N N N N N 10.560 0.006  21.982 -1.904 -0.865 1.441  H14 OIK 38 
OIK H15 H15 H 0 1 N N N N N N 9.418  -3.657 23.674 -1.294 -0.449 -0.834 H15 OIK 39 
OIK H16 H16 H 0 1 N N N N N N 9.523  -3.580 21.882 -2.013 0.918  -1.718 H16 OIK 40 
OIK H17 H17 H 0 1 N N N N N N 7.497  -2.162 23.686 -0.769 2.520  -0.347 H17 OIK 41 
OIK H18 H18 H 0 1 N N N N N N 7.178  -3.492 22.522 0.378  1.325  -1.008 H18 OIK 42 
OIK H19 H19 H 0 1 N N N N N N 14.701 -1.310 22.603 -5.976 -2.435 0.786  H19 OIK 43 
# 
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 
OIK N2  C13 DOUB Y N 1  
OIK N2  C12 SING Y N 2  
OIK C13 C14 SING Y N 3  
OIK C12 C11 DOUB Y N 4  
OIK C14 C15 DOUB Y N 5  
OIK C14 C19 SING Y N 6  
OIK C15 C16 SING Y N 7  
OIK C11 C19 SING Y N 8  
OIK C11 C   SING N N 9  
OIK C19 C18 DOUB Y N 10 
OIK C16 C17 DOUB Y N 11 
OIK O   C   DOUB N N 12 
OIK C   N   SING N N 13 
OIK C18 C17 SING Y N 14 
OIK N   C4  SING N N 15 
OIK N   C1  SING N N 16 
OIK C4  C3  SING N N 17 
OIK C3  N1  SING N N 18 
OIK C10 C9  DOUB Y N 19 
OIK C10 C5  SING Y N 20 
OIK C1  C2  SING N N 21 
OIK C2  N1  SING N N 22 
OIK N1  C5  SING N N 23 
OIK C9  C8  SING Y N 24 
OIK C5  C6  DOUB Y N 25 
OIK C8  C7  DOUB Y N 26 
OIK C6  C7  SING Y N 27 
OIK C4  H1  SING N N 28 
OIK C4  H2  SING N N 29 
OIK C6  H3  SING N N 30 
OIK C7  H4  SING N N 31 
OIK C8  H5  SING N N 32 
OIK C10 H6  SING N N 33 
OIK C13 H7  SING N N 34 
OIK C15 H8  SING N N 35 
OIK C17 H9  SING N N 36 
OIK C18 H10 SING N N 37 
OIK C16 H11 SING N N 38 
OIK C12 H12 SING N N 39 
OIK C3  H13 SING N N 40 
OIK C3  H14 SING N N 41 
OIK C2  H15 SING N N 42 
OIK C2  H16 SING N N 43 
OIK C1  H17 SING N N 44 
OIK C1  H18 SING N N 45 
OIK C9  H19 SING N N 46 
# 
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 
OIK SMILES           ACDLabs              12.01 "O=C(c1cncc2ccccc21)N1CCN(CC1)c1ccccc1"                                                                              
OIK InChI            InChI                1.06  "InChI=1S/C20H19N3O/c24-20(19-15-21-14-16-6-4-5-9-18(16)19)23-12-10-22(11-13-23)17-7-2-1-3-8-17/h1-9,14-15H,10-13H2" 
OIK InChIKey         InChI                1.06  UIQBSVLMOPGDAQ-UHFFFAOYSA-N                                                                                          
OIK SMILES_CANONICAL CACTVS               3.385 "O=C(N1CCN(CC1)c2ccccc2)c3cncc4ccccc34"                                                                              
OIK SMILES           CACTVS               3.385 "O=C(N1CCN(CC1)c2ccccc2)c3cncc4ccccc34"                                                                              
OIK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CCN(CC2)C(=O)c3cncc4c3cccc4"                                                                            
OIK SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CCN(CC2)C(=O)c3cncc4c3cccc4"                                                                            
# 
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 
OIK "SYSTEMATIC NAME" ACDLabs              12.01 "(isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone" 
OIK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OIK "Create component" 2023-08-17 RCSB 
OIK "Initial release"  2023-11-08 RCSB 
# 
