data_KY9
# 
_chem_comp.id                                    KY9 
_chem_comp.name                                  "(2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H33 F3 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-07 
_chem_comp.pdbx_modified_date                    2022-10-14 
_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                        674.735 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KY9 
_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        8A2A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
KY9 C2  C1  C 0 1 N N N -4.922 1.233  3.166   8.822  -0.353 -2.021 C2  KY9 1  
KY9 C3  C2  C 0 1 Y N N -3.782 0.774  2.403   7.380  -0.019 -1.736 C3  KY9 2  
KY9 C4  C3  C 0 1 Y N N -3.611 1.333  1.127   6.438  -1.031 -1.673 C4  KY9 3  
KY9 C5  C4  C 0 1 Y N N -2.542 0.897  0.349   5.118  -0.733 -1.407 C5  KY9 4  
KY9 C6  C5  C 0 1 Y N N -1.654 -0.065 0.822   4.733  0.594  -1.201 C6  KY9 5  
KY9 C7  C6  C 0 1 N N N -0.571 -0.573 0.034   3.364  0.911  -0.924 C7  KY9 6  
KY9 C8  C7  C 0 1 N N N 0.331  -1.024 -0.538  2.241  1.171  -0.697 C8  KY9 7  
KY9 C10 C8  C 0 1 Y N N 2.479  -2.216 -0.604  0.490  2.816  -0.215 C10 KY9 8  
KY9 C11 C9  C 0 1 Y N N 3.490  -2.759 -1.357  -0.831 3.123  0.046  C11 KY9 9  
KY9 C12 C10 C 0 1 N N N 4.612  -3.467 -0.720  -1.242 4.557  0.262  C12 KY9 10 
KY9 C16 C11 C 0 1 Y N N 3.529  -2.654 -2.754  -1.775 2.121  0.110  C16 KY9 11 
KY9 N1  N1  N 0 1 N N N -6.053 0.222  3.030   9.526  -0.604 -0.756 N1  KY9 12 
KY9 C9  C12 C 0 1 Y N N 1.431  -1.562 -1.248  0.873  1.487  -0.421 C9  KY9 13 
KY9 F13 F1  F 0 1 N N N 4.508  -3.219 0.607   -0.120 5.385  0.149  F13 KY9 14 
KY9 F14 F2  F 0 1 N N N 4.555  -4.805 -0.855  -2.188 4.921  -0.702 F14 KY9 15 
KY9 F15 F3  F 0 1 N N N 5.876  -3.225 -1.127  -1.798 4.696  1.538  F15 KY9 16 
KY9 C17 C13 C 0 1 Y N N 2.476  -1.993 -3.400  -1.410 0.786  -0.087 C17 KY9 17 
KY9 C18 C14 C 0 1 N N N 2.778  -2.094 -4.862  -2.621 -0.048 0.039  C18 KY9 18 
KY9 N19 N2  N 0 1 N N N 3.845  -2.810 -5.002  -3.691 0.721  0.301  N19 KY9 19 
KY9 C20 C15 C 0 1 N N R 4.396  -3.073 -6.360  -5.062 0.240  0.491  C20 KY9 20 
KY9 C21 C16 C 0 1 Y N N 5.210  -4.300 -6.399  -5.102 -0.714 1.657  C21 KY9 21 
KY9 C22 C17 C 0 1 Y N N 6.496  -4.445 -6.754  -6.024 -0.726 2.639  C22 KY9 22 
KY9 C23 C18 C 0 1 N N N 7.697  -3.691 -7.338  -7.277 -0.034 3.130  C23 KY9 23 
KY9 C24 C19 C 0 1 N N N 8.826  -4.754 -7.502  -7.888 -1.028 4.145  C24 KY9 24 
KY9 C25 C20 C 0 1 N N N 8.180  -6.069 -7.007  -6.647 -1.825 4.602  C25 KY9 25 
KY9 N26 N3  N 0 1 Y N N 6.800  -5.763 -6.591  -5.690 -1.742 3.489  N26 KY9 26 
KY9 C27 C21 C 0 1 Y N N 5.705  -6.407 -6.130  -4.571 -2.321 2.995  C27 KY9 27 
KY9 N28 N4  N 0 1 Y N N 4.789  -5.507 -6.005  -4.230 -1.703 1.898  N28 KY9 28 
KY9 C29 C22 C 0 1 N N N 5.269  -1.905 -6.658  -5.522 -0.472 -0.755 C29 KY9 29 
KY9 N30 N5  N 0 1 N N N 5.264  -1.522 -8.036  -6.759 -1.002 -0.811 N30 KY9 30 
KY9 C31 C23 C 0 1 Y N N 6.103  -0.491 -8.449  -7.183 -1.658 -1.961 C31 KY9 31 
KY9 S32 S1  S 0 1 Y N N 7.209  0.458  -7.494  -8.721 -2.376 -2.168 S32 KY9 32 
KY9 C33 C24 C 0 1 Y N N 7.745  1.371  -8.890  -8.279 -2.878 -3.798 C33 KY9 33 
KY9 C34 C25 C 0 1 Y N N 7.041  0.878  -9.949  -7.032 -2.466 -4.034 C34 KY9 34 
KY9 N35 N6  N 0 1 Y N N 6.184  -0.096 -9.722  -6.472 -1.811 -3.034 N35 KY9 35 
KY9 O36 O1  O 0 1 N N N 5.943  -1.279 -5.781  -4.778 -0.567 -1.709 O36 KY9 36 
KY9 C37 C26 C 0 1 N N N 4.539  -3.198 -3.753  -3.262 2.122  0.368  C37 KY9 37 
KY9 O38 O2  O 0 1 N N N 2.090  -1.590 -5.771  -2.647 -1.258 -0.078 O38 KY9 38 
KY9 C39 C27 C 0 1 Y N N 1.388  -1.454 -2.689  -0.080 0.470  -0.357 C39 KY9 39 
KY9 C40 C28 C 0 1 Y N N -1.824 -0.631 2.087   5.689  1.610  -1.266 C40 KY9 40 
KY9 C41 C29 C 0 1 Y N N -2.915 -0.218 2.847   7.006  1.298  -1.533 C41 KY9 41 
KY9 C42 C30 C 0 1 N N N -5.599 -0.809 3.937   9.007  -1.808 -0.095 C42 KY9 42 
KY9 C43 C31 C 0 1 N N N -6.625 -1.915 4.014   9.658  -1.957 1.282  C43 KY9 43 
KY9 C44 C32 C 0 1 N N N -7.937 -1.366 4.585   11.177 -2.058 1.114  C44 KY9 44 
KY9 C45 C33 C 0 1 N N N -8.439 -0.294 3.614   11.685 -0.814 0.380  C45 KY9 45 
KY9 C46 C34 C 0 1 N N N -7.365 0.770  3.427   10.975 -0.699 -0.970 C46 KY9 46 
KY9 C47 C35 C 0 1 N N N -8.947 -2.514 4.558   11.838 -2.147 2.491  C47 KY9 47 
KY9 O48 O3  O 0 1 N N N -9.053 -3.191 5.820   13.242 -2.359 2.332  O48 KY9 48 
KY9 H1  H1  H 0 1 N N N -4.641 1.331  4.225   8.871  -1.243 -2.647 H1  KY9 49 
KY9 H2  H2  H 0 1 N N N -5.253 2.209  2.782   9.293  0.482  -2.539 H2  KY9 50 
KY9 H3  H3  H 0 1 N N N -4.293 2.084  0.757   6.738  -2.056 -1.833 H3  KY9 51 
KY9 H4  H4  H 0 1 N N N -2.399 1.312  -0.638  4.384  -1.524 -1.359 H4  KY9 52 
KY9 H5  H5  H 0 1 N N N 2.496  -2.295 0.473   1.227  3.604  -0.264 H5  KY9 53 
KY9 H7  H7  H 0 1 N N N 3.579  -3.132 -7.095  -5.720 1.086  0.690  H7  KY9 54 
KY9 H8  H8  H 0 1 N N N 8.019  -2.893 -6.653  -7.025 0.905  3.622  H8  KY9 55 
KY9 H9  H9  H 0 1 N N N 7.438  -3.254 -8.314  -7.965 0.141  2.303  H9  KY9 56 
KY9 H10 H10 H 0 1 N N N 9.131  -4.841 -8.555  -8.341 -0.498 4.983  H10 KY9 57 
KY9 H11 H11 H 0 1 N N N 8.170  -6.810 -7.820  -6.222 -1.377 5.499  H11 KY9 58 
KY9 H12 H12 H 0 1 N N N 5.615  -7.461 -5.911  -4.050 -3.158 3.434  H12 KY9 59 
KY9 H13 H13 H 0 1 N N N 4.668  -1.987 -8.691  -7.354 -0.926 -0.049 H13 KY9 60 
KY9 H14 H14 H 0 1 N N N 8.481  2.161  -8.908  -8.907 -3.424 -4.486 H14 KY9 61 
KY9 H15 H15 H 0 1 N N N 7.182  1.274  -10.944 -6.524 -2.646 -4.970 H15 KY9 62 
KY9 H16 H16 H 0 1 N N N 4.660  -4.288 -3.668  -3.470 2.532  1.356  H16 KY9 63 
KY9 H17 H17 H 0 1 N N N 5.521  -2.711 -3.656  -3.773 2.708  -0.396 H17 KY9 64 
KY9 H18 H18 H 0 1 N N N 0.560  -0.982 -3.196  0.213  -0.558 -0.511 H18 KY9 65 
KY9 H19 H19 H 0 1 N N N -1.130 -1.367 2.465   5.398  2.638  -1.107 H19 KY9 66 
KY9 H20 H20 H 0 1 N N N -3.092 -0.680 3.807   7.747  2.082  -1.579 H20 KY9 67 
KY9 H21 H21 H 0 1 N N N -4.646 -1.221 3.574   7.926  -1.721 0.022  H21 KY9 68 
KY9 H22 H22 H 0 1 N N N -5.454 -0.376 4.938   9.237  -2.683 -0.702 H22 KY9 69 
KY9 H23 H23 H 0 1 N N N -6.805 -2.317 3.006   9.417  -1.088 1.894  H23 KY9 70 
KY9 H24 H24 H 0 1 N N N -6.250 -2.717 4.667   9.284  -2.859 1.766  H24 KY9 71 
KY9 H25 H25 H 0 1 N N N -7.803 -0.965 5.600   11.420 -2.948 0.534  H25 KY9 72 
KY9 H26 H26 H 0 1 N N N -9.349 0.172  4.021   11.476 0.072  0.978  H26 KY9 73 
KY9 H27 H27 H 0 1 N N N -8.668 -0.758 2.643   12.760 -0.900 0.221  H27 KY9 74 
KY9 H28 H28 H 0 1 N N N -7.243 1.311  4.377   11.196 -1.579 -1.574 H28 KY9 75 
KY9 H29 H29 H 0 1 N N N -7.700 1.469  2.647   11.325 0.194  -1.490 H29 KY9 76 
KY9 H30 H30 H 0 1 N N N -9.934 -2.108 4.293   11.670 -1.218 3.036  H30 KY9 77 
KY9 H31 H31 H 0 1 N N N -8.633 -3.241 3.794   11.406 -2.978 3.048  H31 KY9 78 
KY9 H32 H32 H 0 1 N N N -9.690 -3.892 5.751   13.727 -2.425 3.166  H32 KY9 79 
KY9 H6  H6  H 0 1 N N N 9.700  -4.493 -6.888  -8.614 -1.681 3.661  H6  KY9 80 
KY9 H33 H33 H 0 1 N N N 8.749  -6.467 -6.154  -6.916 -2.864 4.790  H33 KY9 81 
# 
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 
KY9 C34 N35 SING Y N 1  
KY9 C34 C33 DOUB Y N 2  
KY9 N35 C31 DOUB Y N 3  
KY9 C33 S32 SING Y N 4  
KY9 C31 N30 SING N N 5  
KY9 C31 S32 SING Y N 6  
KY9 N30 C29 SING N N 7  
KY9 C24 C23 SING N N 8  
KY9 C24 C25 SING N N 9  
KY9 C23 C22 SING N N 10 
KY9 C25 N26 SING N N 11 
KY9 C22 N26 SING Y N 12 
KY9 C22 C21 DOUB Y N 13 
KY9 C29 C20 SING N N 14 
KY9 C29 O36 DOUB N N 15 
KY9 N26 C27 SING Y N 16 
KY9 C21 C20 SING N N 17 
KY9 C21 N28 SING Y N 18 
KY9 C20 N19 SING N N 19 
KY9 C27 N28 DOUB Y N 20 
KY9 O38 C18 DOUB N N 21 
KY9 N19 C18 SING N N 22 
KY9 N19 C37 SING N N 23 
KY9 C18 C17 SING N N 24 
KY9 C37 C16 SING N N 25 
KY9 C17 C16 DOUB Y N 26 
KY9 C17 C39 SING Y N 27 
KY9 C16 C11 SING Y N 28 
KY9 C39 C9  DOUB Y N 29 
KY9 C11 C12 SING N N 30 
KY9 C11 C10 DOUB Y N 31 
KY9 C9  C10 SING Y N 32 
KY9 C9  C8  SING N N 33 
KY9 F15 C12 SING N N 34 
KY9 F14 C12 SING N N 35 
KY9 C12 F13 SING N N 36 
KY9 C8  C7  TRIP N N 37 
KY9 C7  C6  SING N N 38 
KY9 C5  C6  DOUB Y N 39 
KY9 C5  C4  SING Y N 40 
KY9 C6  C40 SING Y N 41 
KY9 C4  C3  DOUB Y N 42 
KY9 C40 C41 DOUB Y N 43 
KY9 C3  C41 SING Y N 44 
KY9 C3  C2  SING N N 45 
KY9 N1  C2  SING N N 46 
KY9 N1  C46 SING N N 47 
KY9 N1  C42 SING N N 48 
KY9 C46 C45 SING N N 49 
KY9 C45 C44 SING N N 50 
KY9 C42 C43 SING N N 51 
KY9 C43 C44 SING N N 52 
KY9 C47 C44 SING N N 53 
KY9 C47 O48 SING N N 54 
KY9 C2  H1  SING N N 55 
KY9 C2  H2  SING N N 56 
KY9 C4  H3  SING N N 57 
KY9 C5  H4  SING N N 58 
KY9 C10 H5  SING N N 59 
KY9 C20 H7  SING N N 60 
KY9 C23 H8  SING N N 61 
KY9 C23 H9  SING N N 62 
KY9 C24 H10 SING N N 63 
KY9 C25 H11 SING N N 64 
KY9 C27 H12 SING N N 65 
KY9 N30 H13 SING N N 66 
KY9 C33 H14 SING N N 67 
KY9 C34 H15 SING N N 68 
KY9 C37 H16 SING N N 69 
KY9 C37 H17 SING N N 70 
KY9 C39 H18 SING N N 71 
KY9 C40 H19 SING N N 72 
KY9 C41 H20 SING N N 73 
KY9 C42 H21 SING N N 74 
KY9 C42 H22 SING N N 75 
KY9 C43 H23 SING N N 76 
KY9 C43 H24 SING N N 77 
KY9 C44 H25 SING N N 78 
KY9 C45 H26 SING N N 79 
KY9 C45 H27 SING N N 80 
KY9 C46 H28 SING N N 81 
KY9 C46 H29 SING N N 82 
KY9 C47 H30 SING N N 83 
KY9 C47 H31 SING N N 84 
KY9 O48 H32 SING N N 85 
KY9 C24 H6  SING N N 86 
KY9 C25 H33 SING N N 87 
# 
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 
KY9 InChI            InChI                1.06  "InChI=1S/C35H33F3N6O3S/c36-35(37,38)28-17-25(8-5-22-3-6-23(7-4-22)18-42-13-9-24(20-45)10-14-42)16-26-27(28)19-44(33(26)47)31(32(46)41-34-39-11-15-48-34)30-29-2-1-12-43(29)21-40-30/h3-4,6-7,11,15-17,21,24,31,45H,1-2,9-10,12-14,18-20H2,(H,39,41,46)/t31-/m1/s1" 
KY9 InChIKey         InChI                1.06  PPUARJAODGRSLP-WJOKGBTCSA-N                                                                                                                                                                                                                                         
KY9 SMILES_CANONICAL CACTVS               3.385 "OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F)F)[C@@H](C(=O)Nc5sccn5)c6ncn7CCCc67"                                                                                                                                                                          
KY9 SMILES           CACTVS               3.385 "OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F)F)[CH](C(=O)Nc5sccn5)c6ncn7CCCc67"                                                                                                                                                                            
KY9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCC(CC2)CO)C#Cc3cc4c(c(c3)C(F)(F)F)CN(C4=O)[C@H](c5c6n(cn5)CCC6)C(=O)Nc7nccs7"                                                                                                                                                                         
KY9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCC(CC2)CO)C#Cc3cc4c(c(c3)C(F)(F)F)CN(C4=O)C(c5c6n(cn5)CCC6)C(=O)Nc7nccs7"                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           KY9 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-2-(6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1~{H}-isoindol-2-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KY9 "Create component"  2022-06-07 PDBE 
KY9 "Modify descriptor" 2022-08-22 RCSB 
KY9 "Initial release"   2022-10-19 RCSB 
# 
