data_WQ6
# 
_chem_comp.id                                    WQ6 
_chem_comp.name                                  "(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H27 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-12 
_chem_comp.pdbx_modified_date                    2023-10-13 
_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                        417.525 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WQ6 
_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        8ERD 
_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.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 
WQ6 C4  C1  C 0 1 N N N 15.999 -5.348  8.023  -5.925 2.812  0.746  C4  WQ6 1  
WQ6 C5  C2  C 0 1 N N N 16.866 -5.875  9.194  -5.005 1.749  0.096  C5  WQ6 2  
WQ6 C11 C3  C 0 1 Y N N 14.799 -9.003  14.125 -2.770 -2.873 0.427  C11 WQ6 3  
WQ6 C7  C4  C 0 1 N N N 16.341 -7.331  11.088 -5.587 -0.604 -0.560 C7  WQ6 4  
WQ6 C9  C5  C 0 1 Y N N 15.463 -8.125  11.983 -4.221 -1.075 -0.237 C9  WQ6 5  
WQ6 C10 C6  C 0 1 Y N N 15.650 -8.244  13.376 -4.015 -2.416 0.127  C10 WQ6 6  
WQ6 C12 C7  C 0 1 Y N N 13.719 -9.664  13.506 -1.674 -1.998 0.380  C12 WQ6 7  
WQ6 C13 C8  C 0 1 Y N N 12.813 -10.448 14.257 -0.368 -2.426 0.688  C13 WQ6 8  
WQ6 C3  C9  C 0 1 N N N 14.663 -5.014  8.702  -7.165 2.762  -0.184 C3  WQ6 9  
WQ6 C1  C10 C 0 1 N N N 13.965 -5.629  10.946 -8.270 0.564  0.342  C1  WQ6 10 
WQ6 C15 C11 C 0 1 Y N N 11.633 -10.935 12.325 0.394  -0.284 0.275  C15 WQ6 11 
WQ6 C17 C12 C 0 1 Y N N 13.514 -9.578  12.108 -1.868 -0.641 0.014  C17 WQ6 12 
WQ6 C18 C13 C 0 1 Y N N 14.400 -8.791  11.352 -3.158 -0.189 -0.299 C18 WQ6 13 
WQ6 C2  C14 C 0 1 N N S 14.517 -6.204  9.663  -7.255 1.268  -0.561 C2  WQ6 14 
WQ6 C20 C15 C 0 1 N N N 10.042 -11.256 10.428 2.813  0.108  0.552  C20 WQ6 15 
WQ6 C21 C16 C 0 1 N N N 9.050  -12.374 10.086 3.448  -0.517 -0.692 C21 WQ6 16 
WQ6 C22 C17 C 0 1 N N N 8.476  -12.165 8.684  4.841  -1.047 -0.338 C22 WQ6 17 
WQ6 C24 C18 C 0 1 N N N 8.677  -9.668  9.062  5.066  0.773  1.403  C24 WQ6 18 
WQ6 C25 C19 C 0 1 N N N 9.264  -9.939  10.441 3.670  1.283  1.029  C25 WQ6 19 
WQ6 C29 C20 C 0 1 N N N 7.545  -10.094 6.019  6.760  1.696  -1.618 C29 WQ6 20 
WQ6 N14 N1  N 0 1 Y N N 11.808 -11.061 13.638 0.612  -1.551 0.622  N14 WQ6 21 
WQ6 N16 N2  N 0 1 Y N N 12.446 -10.225 11.557 -0.806 0.174  -0.024 N16 WQ6 22 
WQ6 N19 N3  N 0 1 N N N 10.551 -11.568 11.763 1.468  0.586  0.225  N19 WQ6 23 
WQ6 N23 N4  N 0 1 N N N 7.911  -10.809 8.535  5.626  0.044  0.257  N23 WQ6 24 
WQ6 N6  N5  N 0 1 N N N 15.887 -6.576  10.065 -5.919 0.687  -0.360 N6  WQ6 25 
WQ6 O27 O1  O 0 1 N N N 5.960  -11.782 7.308  7.578  -0.756 -0.956 O27 WQ6 26 
WQ6 O28 O2  O 0 1 N N N 5.941  -9.355  7.920  7.798  1.026  0.747  O28 WQ6 27 
WQ6 O8  O3  O 0 1 N N N 17.553 -7.428  11.228 -6.408 -1.382 -1.004 O8  WQ6 28 
WQ6 S26 S1  S 0 1 N N N 6.682  -10.533 7.508  7.112  0.444  -0.354 S26 WQ6 29 
WQ6 H1  H1  H 0 1 N N N 15.867 -6.120  7.251  -6.189 2.529  1.765  H1  WQ6 30 
WQ6 H2  H2  H 0 1 N N N 16.448 -4.451  7.572  -5.459 3.798  0.725  H2  WQ6 31 
WQ6 H3  H3  H 0 1 N N N 17.637 -6.571  8.830  -4.469 2.178  -0.752 H3  WQ6 32 
WQ6 H4  H4  H 0 1 N N N 17.346 -5.044  9.732  -4.302 1.355  0.830  H4  WQ6 33 
WQ6 H5  H5  H 0 1 N N N 14.953 -9.097  15.190 -2.626 -3.906 0.706  H5  WQ6 34 
WQ6 H6  H6  H 0 1 N N N 16.472 -7.731  13.853 -4.856 -3.092 0.169  H6  WQ6 35 
WQ6 H7  H7  H 0 1 N N N 12.936 -10.548 15.325 -0.176 -3.450 0.972  H7  WQ6 36 
WQ6 H8  H8  H 0 1 N N N 14.714 -4.059  9.246  -8.061 3.080  0.350  H8  WQ6 37 
WQ6 H9  H9  H 0 1 N N N 13.838 -4.978  7.975  -7.006 3.375  -1.072 H9  WQ6 38 
WQ6 H10 H10 H 0 1 N N N 13.835 -6.435  11.684 -9.254 1.009  0.198  H10 WQ6 39 
WQ6 H11 H11 H 0 1 N N N 14.665 -4.879  11.342 -8.309 -0.495 0.087  H11 WQ6 40 
WQ6 H12 H12 H 0 1 N N N 12.993 -5.155  10.747 -7.969 0.677  1.384  H12 WQ6 41 
WQ6 H13 H13 H 0 1 N N N 14.263 -8.698  10.285 -3.322 0.841  -0.579 H13 WQ6 42 
WQ6 H14 H14 H 0 1 N N N 13.920 -7.031  9.251  -7.551 1.166  -1.605 H14 WQ6 43 
WQ6 H15 H15 H 0 1 N N N 10.852 -11.219 9.685  2.751  -0.640 1.342  H15 WQ6 44 
WQ6 H16 H16 H 0 1 N N N 8.229  -12.367 10.819 2.825  -1.339 -1.045 H16 WQ6 45 
WQ6 H17 H17 H 0 1 N N N 9.568  -13.343 10.125 3.534  0.237  -1.475 H17 WQ6 46 
WQ6 H18 H18 H 0 1 N N N 7.682  -12.906 8.507  4.751  -1.864 0.378  H18 WQ6 47 
WQ6 H19 H19 H 0 1 N N N 9.278  -12.303 7.944  5.336  -1.406 -1.240 H19 WQ6 48 
WQ6 H20 H20 H 0 1 N N N 9.500  -9.446  8.367  5.709  1.618  1.648  H20 WQ6 49 
WQ6 H21 H21 H 0 1 N N N 8.009  -8.797  9.129  4.993  0.107  2.262  H21 WQ6 50 
WQ6 H22 H22 H 0 1 N N N 9.942  -9.118  10.716 3.754  2.020  0.230  H22 WQ6 51 
WQ6 H23 H23 H 0 1 N N N 8.449  -10.004 11.177 3.205  1.742  1.901  H23 WQ6 52 
WQ6 H24 H24 H 0 1 N N N 8.089  -9.150  6.174  6.109  1.270  -2.381 H24 WQ6 53 
WQ6 H25 H25 H 0 1 N N N 8.259  -10.890 5.761  6.267  2.551  -1.156 H25 WQ6 54 
WQ6 H26 H26 H 0 1 N N N 6.822  -9.970  5.199  7.694  2.021  -2.078 H26 WQ6 55 
WQ6 H27 H27 H 0 1 N N N 9.787  -11.415 12.390 1.330  1.513  -0.025 H27 WQ6 56 
# 
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 
WQ6 C29 S26 SING N N 1  
WQ6 O27 S26 DOUB N N 2  
WQ6 S26 O28 DOUB N N 3  
WQ6 S26 N23 SING N N 4  
WQ6 C4  C3  SING N N 5  
WQ6 C4  C5  SING N N 6  
WQ6 N23 C22 SING N N 7  
WQ6 N23 C24 SING N N 8  
WQ6 C22 C21 SING N N 9  
WQ6 C3  C2  SING N N 10 
WQ6 C24 C25 SING N N 11 
WQ6 C5  N6  SING N N 12 
WQ6 C2  N6  SING N N 13 
WQ6 C2  C1  SING N N 14 
WQ6 N6  C7  SING N N 15 
WQ6 C21 C20 SING N N 16 
WQ6 C20 C25 SING N N 17 
WQ6 C20 N19 SING N N 18 
WQ6 C7  O8  DOUB N N 19 
WQ6 C7  C9  SING N N 20 
WQ6 C18 C9  DOUB Y N 21 
WQ6 C18 C17 SING Y N 22 
WQ6 N16 C17 DOUB Y N 23 
WQ6 N16 C15 SING Y N 24 
WQ6 N19 C15 SING N N 25 
WQ6 C9  C10 SING Y N 26 
WQ6 C17 C12 SING Y N 27 
WQ6 C15 N14 DOUB Y N 28 
WQ6 C10 C11 DOUB Y N 29 
WQ6 C12 C11 SING Y N 30 
WQ6 C12 C13 DOUB Y N 31 
WQ6 N14 C13 SING Y N 32 
WQ6 C4  H1  SING N N 33 
WQ6 C4  H2  SING N N 34 
WQ6 C5  H3  SING N N 35 
WQ6 C5  H4  SING N N 36 
WQ6 C11 H5  SING N N 37 
WQ6 C10 H6  SING N N 38 
WQ6 C13 H7  SING N N 39 
WQ6 C3  H8  SING N N 40 
WQ6 C3  H9  SING N N 41 
WQ6 C1  H10 SING N N 42 
WQ6 C1  H11 SING N N 43 
WQ6 C1  H12 SING N N 44 
WQ6 C18 H13 SING N N 45 
WQ6 C2  H14 SING N N 46 
WQ6 C20 H15 SING N N 47 
WQ6 C21 H16 SING N N 48 
WQ6 C21 H17 SING N N 49 
WQ6 C22 H18 SING N N 50 
WQ6 C22 H19 SING N N 51 
WQ6 C24 H20 SING N N 52 
WQ6 C24 H21 SING N N 53 
WQ6 C25 H22 SING N N 54 
WQ6 C25 H23 SING N N 55 
WQ6 C29 H24 SING N N 56 
WQ6 C29 H25 SING N N 57 
WQ6 C29 H26 SING N N 58 
WQ6 N19 H27 SING N N 59 
# 
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 
WQ6 SMILES           ACDLabs              12.01 "O=S(C)(=O)N1CCC(Nc2nc3cc(ccc3cn2)C(=O)N2CCCC2C)CC1"                                                                                                                      
WQ6 InChI            InChI                1.06  "InChI=1S/C20H27N5O3S/c1-14-4-3-9-25(14)19(26)15-5-6-16-13-21-20(23-18(16)12-15)22-17-7-10-24(11-8-17)29(2,27)28/h5-6,12-14,17H,3-4,7-11H2,1-2H3,(H,21,22,23)/t14-/m0/s1" 
WQ6 InChIKey         InChI                1.06  YDWWYYKRPBLWJY-AWEZNQCLSA-N                                                                                                                                               
WQ6 SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CCCN1C(=O)c2ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc3c2"                                                                                                                
WQ6 SMILES           CACTVS               3.385 "C[CH]1CCCN1C(=O)c2ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc3c2"                                                                                                                 
WQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCCN1C(=O)c2ccc3cnc(nc3c2)NC4CCN(CC4)S(=O)(=O)C"                                                                                                                  
WQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCCN1C(=O)c2ccc3cnc(nc3c2)NC4CCN(CC4)S(=O)(=O)C"                                                                                                                      
# 
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 
WQ6 "SYSTEMATIC NAME" ACDLabs              12.01 "(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone"  
WQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S})-2-methylpyrrolidin-1-yl]-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-7-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 
WQ6 "Create component" 2022-10-12 RCSB 
WQ6 "Initial release"  2023-10-18 RCSB 
# 
