data_G41
# 
_chem_comp.id                                    G41 
_chem_comp.name                                  "(2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-27 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        452.551 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G41 
_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        7QWK 
_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 
G41 C1  C1  C 0 1 N N S 11.461 10.858 -63.713 4.419   1.288  -1.278 C1  G41 1  
G41 C2  C2  C 0 1 Y N N 10.796 12.073 -63.097 3.071   1.606  -0.683 C2  G41 2  
G41 C3  C3  C 0 1 Y N N 9.488  12.408 -63.411 2.180   0.585  -0.409 C3  G41 3  
G41 C7  C4  C 0 1 Y N N 11.486 12.882 -62.208 2.731   2.917  -0.407 C7  G41 4  
G41 C8  C5  C 0 1 Y N N 7.764  16.002 -61.500 -1.757  1.725  0.621  C8  G41 5  
G41 C9  C6  C 0 1 Y N N 6.369  17.656 -60.884 -2.639  0.039  -0.691 C9  G41 6  
G41 C10 C7  C 0 1 Y N N 5.323  17.159 -61.699 -3.885  0.236  -0.067 C10 G41 7  
G41 C11 C8  C 0 1 Y N N 4.024  17.691 -61.862 -5.011  -0.525 -0.405 C11 G41 8  
G41 C12 C9  C 0 1 Y N N 3.094  17.108 -62.699 -6.210  -0.286 0.243  C12 G41 9  
G41 C13 C10 C 0 1 Y N N 3.454  15.952 -63.390 -6.302  0.709  1.230  C13 G41 10 
G41 C14 C11 C 0 1 Y N N 4.692  15.405 -63.263 -5.220  1.457  1.571  C14 G41 11 
G41 C15 C12 C 0 1 Y N N 5.660  15.988 -62.417 -3.990  1.242  0.929  C15 G41 12 
G41 C16 C13 C 0 1 Y N N 1.737  17.688 -62.834 -7.409  -1.086 -0.108 C16 G41 13 
G41 C19 C14 C 0 1 Y N N -0.094 18.475 -64.153 -8.482  -2.807 -1.380 C19 G41 14 
G41 C20 C15 C 0 1 Y N N 1.177  17.941 -64.079 -7.344  -2.086 -1.083 C20 G41 15 
G41 C21 C16 C 0 1 N N N 10.335 8.930  -62.683 6.282   -0.141 -0.627 C21 G41 16 
G41 C22 C17 C 0 1 N N S 9.342  7.786  -62.874 6.830   -1.392 0.010  C22 G41 17 
G41 C24 C18 C 0 1 N N N 6.925  7.092  -62.862 7.436   -2.484 2.172  C24 G41 18 
G41 O   O1  O 0 1 N N N 10.884 9.101  -61.602 7.038   0.674  -1.111 O   G41 19 
G41 N5  N1  N 0 1 N N N 9.642  6.620  -62.032 8.191   -1.636 -0.483 N5  G41 20 
G41 C26 C19 C 0 1 N N N 8.737  5.503  -62.327 8.748   -2.871 0.083  C26 G41 21 
G41 C25 C20 C 0 1 N N N 7.313  5.871  -62.054 8.835   -2.743 1.606  C25 G41 22 
G41 C23 C21 C 0 1 N N N 7.905  8.237  -62.638 6.859   -1.219 1.531  C23 G41 23 
G41 N4  N2  N 0 1 N N N 10.560 9.705  -63.747 4.951   0.072  -0.659 N4  G41 24 
G41 C   C22 C 0 1 N N N 11.970 11.136 -65.122 4.272   1.070  -2.786 C   G41 25 
G41 C6  C23 C 0 1 Y N N 10.889 13.992 -61.642 1.497   3.212  0.140  C6  G41 26 
G41 C5  C24 C 0 1 Y N N 9.580  14.320 -61.963 0.597   2.189  0.411  C5  G41 27 
G41 C4  C25 C 0 1 Y N N 8.881  13.517 -62.853 0.944   0.872  0.136  C4  G41 28 
G41 N   N3  N 0 1 N N N 8.998  15.452 -61.375 -0.652  2.484  0.964  N   G41 29 
G41 N2  N4  N 0 1 Y N N 6.891  15.399 -62.318 -2.901  1.957  1.237  N2  G41 30 
G41 N1  N5  N 0 1 Y N N 7.557  17.109 -60.775 -1.625  0.793  -0.321 N1  G41 31 
G41 N3  N6  N 0 1 Y N N -0.839 18.765 -63.085 -9.620  -2.562 -0.757 N3  G41 32 
G41 C18 C26 C 0 1 Y N N -0.298 18.517 -61.891 -9.722  -1.632 0.173  C18 G41 33 
G41 C17 C27 C 0 1 Y N N 0.964  17.986 -61.719 -8.632  -0.865 0.531  C17 G41 34 
G41 H1  H1  H 0 1 N N N 12.330 10.600 -63.090 5.101   2.118  -1.095 H1  G41 35 
G41 H2  H2  H 0 1 N N N 8.934  11.792 -64.104 2.450   -0.439 -0.623 H2  G41 36 
G41 H3  H3  H 0 1 N N N 12.507 12.641 -61.953 3.431   3.712  -0.618 H3  G41 37 
G41 H4  H4  H 0 1 N N N 6.175  18.550 -60.310 -2.517  -0.714 -1.456 H4  G41 38 
G41 H5  H5  H 0 1 N N N 3.750  18.581 -61.315 -4.944  -1.290 -1.164 H5  G41 39 
G41 H6  H6  H 0 1 N N N 2.733  15.480 -64.041 -7.245  0.879  1.727  H6  G41 40 
G41 H7  H7  H 0 1 N N N 4.938  14.512 -63.817 -5.307  2.218  2.332  H7  G41 41 
G41 H8  H8  H 0 1 N N N -0.509 18.669 -65.131 -8.442  -3.581 -2.131 H8  G41 42 
G41 H9  H9  H 0 1 N N N 1.730  17.722 -64.980 -6.416  -2.291 -1.597 H9  G41 43 
G41 H10 H10 H 0 1 N N N 9.413  7.469  -63.925 6.194   -2.239 -0.247 H10 G41 44 
G41 H11 H11 H 0 1 N N N 5.919  7.417  -62.560 6.789   -3.333 1.948  H11 G41 45 
G41 H12 H12 H 0 1 N N N 6.920  6.828  -63.930 7.499   -2.349 3.252  H12 G41 46 
G41 H13 H13 H 0 1 N N N 10.584 6.330  -62.201 8.212   -1.659 -1.491 H13 G41 47 
G41 H15 H15 H 0 1 N N N 9.012  4.643  -61.698 8.102   -3.711 -0.174 H15 G41 48 
G41 H16 H16 H 0 1 N N N 8.839  5.229  -63.387 9.744   -3.041 -0.324 H16 G41 49 
G41 H17 H17 H 0 1 N N N 7.193  6.091  -60.983 9.491   -1.911 1.864  H17 G41 50 
G41 H18 H18 H 0 1 N N N 6.661  5.030  -62.331 9.233   -3.666 2.027  H18 G41 51 
G41 H19 H19 H 0 1 N N N 7.807  8.596  -61.603 7.484   -0.364 1.787  H19 G41 52 
G41 H20 H20 H 0 1 N N N 7.667  9.055  -63.334 5.846   -1.054 1.898  H20 G41 53 
G41 H21 H21 H 0 1 N N N 10.093 9.488  -64.604 4.346   -0.580 -0.272 H21 G41 54 
G41 H22 H22 H 0 1 N N N 12.648 12.002 -65.103 3.589   0.241  -2.968 H22 G41 55 
G41 H23 H23 H 0 1 N N N 12.511 10.255 -65.497 3.876   1.975  -3.246 H23 G41 56 
G41 H24 H24 H 0 1 N N N 11.118 11.352 -65.784 5.247   0.840  -3.216 H24 G41 57 
G41 H25 H25 H 0 1 N N N 11.443 14.606 -60.948 1.232   4.236  0.356  H25 G41 58 
G41 H26 H26 H 0 1 N N N 7.860  13.759 -63.110 0.248   0.074  0.349  H26 G41 59 
G41 H27 H27 H 0 1 N N N 9.603  15.944 -60.749 -0.745  3.220  1.588  H27 G41 60 
G41 H28 H28 H 0 1 N N N -0.880 18.744 -61.010 -10.673 -1.465 0.658  H28 G41 61 
G41 H29 H29 H 0 1 N N N 1.347  17.804 -60.726 -8.723  -0.105 1.293  H29 G41 62 
# 
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 
G41 C   C1  SING N N 1  
G41 C19 C20 DOUB Y N 2  
G41 C19 N3  SING Y N 3  
G41 C20 C16 SING Y N 4  
G41 N4  C1  SING N N 5  
G41 N4  C21 SING N N 6  
G41 C1  C2  SING N N 7  
G41 C3  C2  DOUB Y N 8  
G41 C3  C4  SING Y N 9  
G41 C13 C14 DOUB Y N 10 
G41 C13 C12 SING Y N 11 
G41 C14 C15 SING Y N 12 
G41 C2  C7  SING Y N 13 
G41 N3  C18 DOUB Y N 14 
G41 C22 C21 SING N N 15 
G41 C22 C23 SING N N 16 
G41 C22 N5  SING N N 17 
G41 C24 C23 SING N N 18 
G41 C24 C25 SING N N 19 
G41 C4  C5  DOUB Y N 20 
G41 C16 C12 SING N N 21 
G41 C16 C17 DOUB Y N 22 
G41 C12 C11 DOUB Y N 23 
G41 C21 O   DOUB N N 24 
G41 C15 N2  DOUB Y N 25 
G41 C15 C10 SING Y N 26 
G41 C26 C25 SING N N 27 
G41 C26 N5  SING N N 28 
G41 N2  C8  SING Y N 29 
G41 C7  C6  DOUB Y N 30 
G41 C5  C6  SING Y N 31 
G41 C5  N   SING N N 32 
G41 C18 C17 SING Y N 33 
G41 C11 C10 SING Y N 34 
G41 C10 C9  DOUB Y N 35 
G41 C8  N   SING N N 36 
G41 C8  N1  DOUB Y N 37 
G41 C9  N1  SING Y N 38 
G41 C1  H1  SING N N 39 
G41 C3  H2  SING N N 40 
G41 C7  H3  SING N N 41 
G41 C9  H4  SING N N 42 
G41 C11 H5  SING N N 43 
G41 C13 H6  SING N N 44 
G41 C14 H7  SING N N 45 
G41 C19 H8  SING N N 46 
G41 C20 H9  SING N N 47 
G41 C22 H10 SING N N 48 
G41 C24 H11 SING N N 49 
G41 C24 H12 SING N N 50 
G41 N5  H13 SING N N 51 
G41 C26 H15 SING N N 52 
G41 C26 H16 SING N N 53 
G41 C25 H17 SING N N 54 
G41 C25 H18 SING N N 55 
G41 C23 H19 SING N N 56 
G41 C23 H20 SING N N 57 
G41 N4  H21 SING N N 58 
G41 C   H22 SING N N 59 
G41 C   H23 SING N N 60 
G41 C   H24 SING N N 61 
G41 C6  H25 SING N N 62 
G41 C4  H26 SING N N 63 
G41 N   H27 SING N N 64 
G41 C18 H28 SING N N 65 
G41 C17 H29 SING N N 66 
# 
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 
G41 InChI            InChI                1.06  "InChI=1S/C27H28N6O/c1-18(31-26(34)25-4-2-3-13-29-25)19-5-8-23(9-6-19)32-27-30-17-22-16-21(7-10-24(22)33-27)20-11-14-28-15-12-20/h5-12,14-18,25,29H,2-4,13H2,1H3,(H,31,34)(H,30,32,33)/t18-,25-/m0/s1" 
G41 InChIKey         InChI                1.06  OQQHJQAFUOXHSI-BVZFJXPGSA-N                                                                                                                                                                            
G41 SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)[C@@H]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2"                                                                                                                                       
G41 SMILES           CACTVS               3.385 "C[CH](NC(=O)[CH]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2"                                                                                                                                          
G41 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4)NC(=O)[C@@H]5CCCCN5"                                                                                                                                      
G41 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4)NC(=O)C5CCCCN5"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           G41 
_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~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G41 "Create component"  2022-01-27 PDBE 
G41 "Initial release"   2022-05-04 RCSB 
G41 "Modify descriptor" 2022-08-22 RCSB 
# 
