data_Y6E
# 
_chem_comp.id                                    Y6E 
_chem_comp.name                                  "1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H23 F N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-12 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        478.539 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y6E 
_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        8T0T 
_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 
Y6E C11 C1  C 0 1 Y N N N N N 37.229 -16.848 15.294 1.836  -0.175 -0.317 C11 Y6E 1  
Y6E C16 C2  C 0 1 Y N N N N N 37.420 -15.496 15.006 2.976  -0.681 -0.946 C16 Y6E 2  
Y6E C1  C3  C 0 1 Y N N N N N 34.398 -16.222 15.235 3.496  2.000  0.669  C1  Y6E 3  
Y6E C12 C4  C 0 1 Y N N N N N 38.017 -17.399 16.317 1.053  -1.016 0.476  C12 Y6E 4  
Y6E C13 C5  C 0 1 Y N N N N N 38.939 -16.671 17.057 1.409  -2.339 0.634  C13 Y6E 5  
Y6E C14 C6  C 0 1 Y N N N N N 39.110 -15.336 16.759 2.540  -2.834 0.008  C14 Y6E 6  
Y6E C15 C7  C 0 1 Y N N N N N 38.342 -14.761 15.753 3.320  -2.006 -0.780 C15 Y6E 7  
Y6E C17 C8  C 0 1 N N N N N N 38.041 -19.302 13.777 -0.629 0.580  -1.673 C17 Y6E 8  
Y6E C2  C9  C 0 1 Y N N N N N 34.896 -17.301 14.481 2.294  2.284  0.006  C2  Y6E 9  
Y6E C20 C10 C 0 1 N N N N N N 40.471 -19.125 13.789 -2.474 1.634  -0.456 C20 Y6E 10 
Y6E C21 C11 C 0 1 N N N N N N 41.246 -19.260 12.465 -3.128 0.991  0.773  C21 Y6E 11 
Y6E C23 C12 C 0 1 N N N N N N 39.922 -17.625 11.384 -3.483 -1.146 -0.533 C23 Y6E 12 
Y6E C24 C13 C 0 1 N N N N N N 39.066 -17.400 12.634 -2.824 -0.502 -1.767 C24 Y6E 13 
Y6E C28 C14 C 0 1 N N N N N N 41.914 -18.443 9.298  -5.655 -1.029 2.315  C28 Y6E 14 
Y6E C29 C15 C 0 1 N N N N N N 40.074 -14.488 17.543 2.922  -4.281 0.184  C29 Y6E 15 
Y6E C3  C16 C 0 1 Y N N N N N 34.019 -17.995 13.704 1.895  3.629  -0.181 C3  Y6E 16 
Y6E C30 C17 C 0 1 N N N N N N 39.490 -13.823 18.724 1.799  -5.224 0.306  C30 Y6E 17 
Y6E C32 C18 C 0 1 N N N N N N 41.363 -15.178 17.927 4.182  -4.771 -0.532 C32 Y6E 18 
Y6E C33 C19 C 0 1 N N N N N N 41.392 -14.000 16.949 4.190  -4.583 0.986  C33 Y6E 19 
Y6E C4  C20 C 0 1 Y N N N N N 32.670 -17.645 13.611 2.718  4.659  0.307  C4  Y6E 20 
Y6E C5  C21 C 0 1 Y N N N N N 32.172 -16.573 14.351 3.880  4.351  0.947  C5  Y6E 21 
Y6E C6  C22 C 0 1 Y N N N N N 33.046 -15.859 15.157 4.268  3.024  1.134  C6  Y6E 22 
Y6E C7  C23 C 0 1 Y N N N N N 36.240 -17.671 14.541 1.464  1.246  -0.486 C7  Y6E 23 
Y6E C8  C24 C 0 1 Y N N N N N 36.638 -18.736 13.795 0.277  1.613  -1.138 C8  Y6E 24 
Y6E C9  C25 C 0 1 Y N N N N N 35.707 -19.408 13.020 -0.037 2.974  -1.277 C9  Y6E 25 
Y6E F35 F1  F 0 1 N N N N N N 32.580 -14.820 15.879 5.426  2.751  1.774  F35 Y6E 26 
Y6E N10 N1  N 0 1 Y N N N N N 34.431 -19.047 12.964 0.749  3.911  -0.813 N10 Y6E 27 
Y6E N19 N2  N 0 1 N N N N N N 39.140 -18.629 13.422 -1.928 0.571  -1.312 N19 Y6E 28 
Y6E N22 N3  N 0 1 N N N N N N 41.267 -17.912 11.886 -4.025 -0.081 0.321  N22 Y6E 29 
Y6E N31 N4  N 0 1 N N N N N N 39.092 -13.267 19.651 0.932  -5.952 0.400  N31 Y6E 30 
Y6E O18 O1  O 0 1 N N N N N N 38.125 -20.468 14.133 -0.206 -0.264 -2.439 O18 Y6E 31 
Y6E O26 O2  O 0 1 N N N N N N 42.509 -16.308 10.495 -6.270 -0.809 -0.272 O26 Y6E 32 
Y6E O27 O3  O 0 1 N N N N N N 43.606 -18.274 11.274 -5.923 1.281  1.006  O27 Y6E 33 
Y6E S25 S1  S 0 1 N N N N N N 42.395 -17.724 10.711 -5.621 -0.087 0.765  S25 Y6E 34 
Y6E H1  H1  H 0 1 N N N N N N 36.860 -15.023 14.213 3.586  -0.036 -1.561 H1  Y6E 35 
Y6E H2  H2  H 0 1 N N N N N N 35.064 -15.668 15.880 3.807  0.976  0.815  H2  Y6E 36 
Y6E H3  H3  H 0 1 N N N N N N 37.899 -18.449 16.541 0.171  -0.631 0.966  H3  Y6E 37 
Y6E H4  H4  H 0 1 N N N N N N 39.508 -17.139 17.847 0.805  -2.990 1.248  H4  Y6E 38 
Y6E H5  H5  H 0 1 N N N N N N 38.463 -13.709 15.542 4.201  -2.399 -1.266 H5  Y6E 39 
Y6E H6  H6  H 0 1 N N N N N N 40.392 -20.102 14.288 -3.220 2.204  -1.011 H6  Y6E 40 
Y6E H7  H7  H 0 1 N N N N N N 40.975 -18.411 14.457 -1.669 2.297  -0.139 H7  Y6E 41 
Y6E H8  H8  H 0 1 N N N N N N 40.734 -19.961 11.789 -2.357 0.574  1.421  H8  Y6E 42 
Y6E H9  H9  H 0 1 N N N N N N 42.270 -19.614 12.653 -3.697 1.743  1.320  H9  Y6E 43 
Y6E H10 H10 H 0 1 N N N N N N 39.930 -16.723 10.754 -4.289 -1.807 -0.850 H10 Y6E 44 
Y6E H11 H11 H 0 1 N N N N N N 39.538 -18.476 10.802 -2.737 -1.716 0.022  H11 Y6E 45 
Y6E H12 H12 H 0 1 N N N N N N 39.459 -16.553 13.215 -2.252 -1.253 -2.312 H12 Y6E 46 
Y6E H13 H13 H 0 1 N N N N N N 38.024 -17.196 12.348 -3.593 -0.083 -2.416 H13 Y6E 47 
Y6E H14 H14 H 0 1 N N N N N N 41.823 -19.529 9.451  -5.279 -2.036 2.137  H14 Y6E 48 
Y6E H15 H15 H 0 1 N N N N N N 40.940 -18.033 8.991  -5.029 -0.533 3.056  H15 Y6E 49 
Y6E H16 H16 H 0 1 N N N N N N 42.659 -18.244 8.514  -6.680 -1.084 2.684  H16 Y6E 50 
Y6E H17 H17 H 0 1 N N N N N N 41.570 -16.197 17.567 4.179  -5.792 -0.913 H17 Y6E 51 
Y6E H18 H18 H 0 1 N N N N N N 41.768 -15.059 18.943 4.734  -4.047 -1.132 H18 Y6E 52 
Y6E H19 H19 H 0 1 N N N N N N 41.615 -14.171 15.885 4.747  -3.736 1.386  H19 Y6E 53 
Y6E H20 H20 H 0 1 N N N N N N 41.814 -13.033 17.261 4.192  -5.481 1.604  H20 Y6E 54 
Y6E H21 H21 H 0 1 N N N N N N 32.011 -18.206 12.965 2.431  5.691  0.173  H21 Y6E 55 
Y6E H22 H22 H 0 1 N N N N N N 31.127 -16.304 14.298 4.509  5.147  1.319  H22 Y6E 56 
Y6E H23 H23 H 0 1 N N N N N N 36.032 -20.258 12.439 -0.951 3.254  -1.779 H23 Y6E 57 
# 
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 
Y6E C28 S25 SING N N 1  
Y6E O26 S25 DOUB N N 2  
Y6E S25 O27 DOUB N N 3  
Y6E S25 N22 SING N N 4  
Y6E C23 N22 SING N N 5  
Y6E C23 C24 SING N N 6  
Y6E N22 C21 SING N N 7  
Y6E C21 C20 SING N N 8  
Y6E C24 N19 SING N N 9  
Y6E N10 C9  DOUB Y N 10 
Y6E N10 C3  SING Y N 11 
Y6E C9  C8  SING Y N 12 
Y6E N19 C17 SING N N 13 
Y6E N19 C20 SING N N 14 
Y6E C4  C3  SING Y N 15 
Y6E C4  C5  DOUB Y N 16 
Y6E C3  C2  DOUB Y N 17 
Y6E C17 C8  SING N N 18 
Y6E C17 O18 DOUB N N 19 
Y6E C8  C7  DOUB Y N 20 
Y6E C5  C6  SING Y N 21 
Y6E C2  C7  SING Y N 22 
Y6E C2  C1  SING Y N 23 
Y6E C7  C11 SING N N 24 
Y6E C16 C11 DOUB Y N 25 
Y6E C16 C15 SING Y N 26 
Y6E C6  C1  DOUB Y N 27 
Y6E C6  F35 SING N N 28 
Y6E C11 C12 SING Y N 29 
Y6E C15 C14 DOUB Y N 30 
Y6E C12 C13 DOUB Y N 31 
Y6E C14 C13 SING Y N 32 
Y6E C14 C29 SING N N 33 
Y6E C33 C29 SING N N 34 
Y6E C33 C32 SING N N 35 
Y6E C29 C32 SING N N 36 
Y6E C29 C30 SING N N 37 
Y6E C30 N31 TRIP N N 38 
Y6E C16 H1  SING N N 39 
Y6E C1  H2  SING N N 40 
Y6E C12 H3  SING N N 41 
Y6E C13 H4  SING N N 42 
Y6E C15 H5  SING N N 43 
Y6E C20 H6  SING N N 44 
Y6E C20 H7  SING N N 45 
Y6E C21 H8  SING N N 46 
Y6E C21 H9  SING N N 47 
Y6E C23 H10 SING N N 48 
Y6E C23 H11 SING N N 49 
Y6E C24 H12 SING N N 50 
Y6E C24 H13 SING N N 51 
Y6E C28 H14 SING N N 52 
Y6E C28 H15 SING N N 53 
Y6E C28 H16 SING N N 54 
Y6E C32 H17 SING N N 55 
Y6E C32 H18 SING N N 56 
Y6E C33 H19 SING N N 57 
Y6E C33 H20 SING N N 58 
Y6E C4  H21 SING N N 59 
Y6E C5  H22 SING N N 60 
Y6E C9  H23 SING N N 61 
# 
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 
Y6E SMILES           ACDLabs              12.01 "O=S(C)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1c1ccc(cc1)C1(C#N)CC1"                                                                                            
Y6E InChI            InChI                1.06  "InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3" 
Y6E InChIKey         InChI                1.06  WIXZFNIBMHEUJH-UHFFFAOYSA-N                                                                                                                                 
Y6E SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(F)cc3c2c4ccc(cc4)C5(CC5)C#N"                                                                                          
Y6E SMILES           CACTVS               3.385 "C[S](=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(F)cc3c2c4ccc(cc4)C5(CC5)C#N"                                                                                          
Y6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(cc3c2c4ccc(cc4)C5(CC5)C#N)F"                                                                                            
Y6E SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(cc3c2c4ccc(cc4)C5(CC5)C#N)F"                                                                                            
# 
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 
Y6E "SYSTEMATIC NAME" ACDLabs              12.01 "1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile"   
Y6E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-[6-fluoranyl-3-(4-methylsulfonylpiperazin-1-yl)carbonyl-quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y6E "Create component" 2023-06-12 RCSB 
Y6E "Initial release"  2024-05-01 RCSB 
# 
