data_WK2
# 
_chem_comp.id                                    WK2 
_chem_comp.name                                  "(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-05 
_chem_comp.pdbx_modified_date                    2024-03-08 
_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                        319.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WK2 
_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        8UFP 
_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 
WK2 C32 C1  C 0 1 N N N N N N 121.660 253.431 357.809 -5.477 2.530  0.691  C32 WK2 1  
WK2 C02 C2  C 0 1 Y N N N N N 115.929 243.371 359.323 5.351  -1.020 0.272  C02 WK2 2  
WK2 C22 C3  C 0 1 Y N N N N N 119.161 247.813 355.915 -0.968 -1.770 -0.183 C22 WK2 3  
WK2 C23 C4  C 0 1 Y N N N N N 120.105 248.500 355.158 -2.286 -2.175 -0.244 C23 WK2 4  
WK2 C24 C5  C 0 1 Y N N N N N 120.848 249.555 355.681 -3.292 -1.230 -0.397 C24 WK2 5  
WK2 C26 C6  C 0 1 Y N N N N N 119.711 249.220 357.765 -1.662 0.528  -0.438 C26 WK2 6  
WK2 C28 C7  C 0 1 N N N N N N 122.041 251.544 354.705 -5.364 -1.239 0.736  C28 WK2 7  
WK2 C29 C8  C 0 1 N N N N N N 122.582 252.145 355.994 -5.919 0.160  0.571  C29 WK2 8  
WK2 C04 C9  C 0 1 Y N N N N N 115.625 245.281 360.756 4.753  1.285  0.029  C04 WK2 9  
WK2 C05 C10 C 0 1 Y N N N N N 116.426 246.023 359.894 3.407  0.872  -0.047 C05 WK2 10 
WK2 C21 C11 C 0 1 Y N N N N N 118.934 248.204 357.226 -0.648 -0.417 -0.273 C21 WK2 11 
WK2 C11 C12 C 0 1 N N N N N N 115.038 245.907 362.008 5.120  2.744  -0.063 C11 WK2 12 
WK2 C10 C13 C 0 1 Y N N N N N 116.964 245.419 358.759 3.105  -0.509 0.045  C10 WK2 13 
WK2 C07 C14 C 0 1 Y N N N N N 117.493 248.095 359.270 1.082  1.384  -0.283 C07 WK2 14 
WK2 C08 C15 C 0 1 Y N N N N N 118.010 247.488 358.126 0.768  0.019  -0.192 C08 WK2 15 
WK2 C09 C16 C 0 1 Y N N N N N 117.769 246.146 357.890 1.766  -0.924 -0.030 C09 WK2 16 
WK2 C03 C17 C 0 1 Y N N N N N 115.381 243.944 360.472 5.714  0.332  0.188  C03 WK2 17 
WK2 C06 C18 C 0 1 Y N N N N N 116.689 247.363 360.143 2.371  1.806  -0.212 C06 WK2 18 
WK2 C25 C19 C 0 1 Y N N N N N 120.651 249.917 357.018 -2.973 0.113  -0.501 C25 WK2 19 
WK2 C31 C20 C 0 1 N N N N N N 121.400 251.024 357.730 -4.082 1.127  -0.702 C31 WK2 20 
WK2 N01 N1  N 0 1 Y N N N N N 116.708 244.120 358.504 4.092  -1.400 0.201  N01 WK2 21 
WK2 N02 N2  N 0 1 N N N N N N 115.698 242.069 359.029 6.341  -1.978 0.428  N02 WK2 22 
WK2 N30 N3  N 0 1 N N N N N N 121.464 252.259 356.949 -4.890 1.194  0.521  N30 WK2 23 
WK2 O27 O1  O 0 1 N N N N N N 121.767 250.150 354.837 -4.596 -1.620 -0.412 O27 WK2 24 
WK2 H1  H1  H 0 1 N N N N N N 120.823 253.510 358.518 -6.041 2.563  1.623  H1  WK2 25 
WK2 H2  H2  H 0 1 N N N N N N 122.603 253.324 358.365 -4.683 3.276  0.720  H2  WK2 26 
WK2 H3  H3  H 0 1 N N N N N N 121.701 254.338 357.188 -6.145 2.742  -0.145 H3  WK2 27 
WK2 H4  H4  H 0 1 N N N N N N 118.613 246.987 355.487 -0.184 -2.503 -0.060 H4  WK2 28 
WK2 H5  H5  H 0 1 N N N N N N 120.267 248.205 354.132 -2.534 -3.224 -0.175 H5  WK2 29 
WK2 H6  H6  H 0 1 N N N N N N 119.579 249.478 358.805 -1.420 1.578  -0.509 H6  WK2 30 
WK2 H7  H7  H 0 1 N N N N N N 122.786 251.685 353.908 -4.727 -1.271 1.620  H7  WK2 31 
WK2 H8  H8  H 0 1 N N N N N N 121.111 252.064 354.434 -6.189 -1.939 0.863  H8  WK2 32 
WK2 H9  H9  H 0 1 N N N N N N 123.364 251.493 356.411 -6.498 0.199  -0.352 H9  WK2 33 
WK2 H10 H10 H 0 1 N N N N N N 123.004 253.141 355.793 -6.585 0.371  1.407  H10 WK2 34 
WK2 H11 H11 H 0 1 N N N N N N 114.051 246.334 361.777 5.124  3.181  0.935  H11 WK2 35 
WK2 H12 H12 H 0 1 N N N N N N 114.931 245.138 362.787 6.110  2.842  -0.507 H12 WK2 36 
WK2 H13 H13 H 0 1 N N N N N N 115.707 246.703 362.368 4.390  3.263  -0.684 H13 WK2 37 
WK2 H14 H14 H 0 1 N N N N N N 117.715 249.131 359.480 0.289  2.107  -0.410 H14 WK2 38 
WK2 H15 H15 H 0 1 N N N N N N 118.207 245.663 357.029 1.518  -1.973 0.038  H15 WK2 39 
WK2 H16 H16 H 0 1 N N N N N N 114.771 243.350 361.136 6.754  0.618  0.249  H16 WK2 40 
WK2 H17 H17 H 0 1 N N N N N N 116.269 247.840 361.016 2.599  2.859  -0.282 H17 WK2 41 
WK2 H18 H18 H 0 1 N N N N N N 122.426 250.682 357.931 -3.649 2.106  -0.909 H18 WK2 42 
WK2 H19 H19 H 0 1 N N N N N N 120.892 251.236 358.682 -4.709 0.821  -1.540 H19 WK2 43 
WK2 H20 H20 H 0 1 N N N N N N 116.173 241.829 358.183 7.272  -1.711 0.478  H20 WK2 44 
WK2 H21 H21 H 0 1 N N N N N N 116.034 241.494 359.775 6.102  -2.917 0.488  H21 WK2 45 
# 
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 
WK2 C28 O27 SING N N 1  
WK2 C28 C29 SING N N 2  
WK2 O27 C24 SING N N 3  
WK2 C23 C24 DOUB Y N 4  
WK2 C23 C22 SING Y N 5  
WK2 C24 C25 SING Y N 6  
WK2 C22 C21 DOUB Y N 7  
WK2 C29 N30 SING N N 8  
WK2 N30 C31 SING N N 9  
WK2 N30 C32 SING N N 10 
WK2 C25 C31 SING N N 11 
WK2 C25 C26 DOUB Y N 12 
WK2 C21 C26 SING Y N 13 
WK2 C21 C08 SING N N 14 
WK2 C09 C08 DOUB Y N 15 
WK2 C09 C10 SING Y N 16 
WK2 C08 C07 SING Y N 17 
WK2 N01 C10 DOUB Y N 18 
WK2 N01 C02 SING Y N 19 
WK2 C10 C05 SING Y N 20 
WK2 N02 C02 SING N N 21 
WK2 C07 C06 DOUB Y N 22 
WK2 C02 C03 DOUB Y N 23 
WK2 C05 C06 SING Y N 24 
WK2 C05 C04 DOUB Y N 25 
WK2 C03 C04 SING Y N 26 
WK2 C04 C11 SING N N 27 
WK2 C32 H1  SING N N 28 
WK2 C32 H2  SING N N 29 
WK2 C32 H3  SING N N 30 
WK2 C22 H4  SING N N 31 
WK2 C23 H5  SING N N 32 
WK2 C26 H6  SING N N 33 
WK2 C28 H7  SING N N 34 
WK2 C28 H8  SING N N 35 
WK2 C29 H9  SING N N 36 
WK2 C29 H10 SING N N 37 
WK2 C11 H11 SING N N 38 
WK2 C11 H12 SING N N 39 
WK2 C11 H13 SING N N 40 
WK2 C07 H14 SING N N 41 
WK2 C09 H15 SING N N 42 
WK2 C03 H16 SING N N 43 
WK2 C06 H17 SING N N 44 
WK2 C31 H18 SING N N 45 
WK2 C31 H19 SING N N 46 
WK2 N02 H20 SING N N 47 
WK2 N02 H21 SING N N 48 
# 
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 
WK2 SMILES           ACDLabs              12.01 "Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1"                                                                                              
WK2 InChI            InChI                1.06  "InChI=1S/C20H21N3O/c1-13-9-20(21)22-18-11-15(3-5-17(13)18)14-4-6-19-16(10-14)12-23(2)7-8-24-19/h3-6,9-11H,7-8,12H2,1-2H3,(H2,21,22)" 
WK2 InChIKey         InChI                1.06  KQYBEJZTISOXTM-UHFFFAOYSA-N                                                                                                           
WK2 SMILES_CANONICAL CACTVS               3.385 "CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3"                                                                                              
WK2 SMILES           CACTVS               3.385 "CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3"                                                                                              
WK2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)CN(CCO4)C)N"                                                                                            
WK2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)CN(CCO4)C)N"                                                                                            
# 
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 
WK2 "SYSTEMATIC NAME" ACDLabs              12.01 "(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine" 
WK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-methyl-7-(4-methyl-3,5-dihydro-2~{H}-1,4-benzoxazepin-7-yl)quinolin-2-amine"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WK2 "Create component" 2023-10-05 RCSB 
WK2 "Initial release"  2024-03-13 RCSB 
# 
