data_QQJ
# 
_chem_comp.id                                    QQJ 
_chem_comp.name                                  "N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 F N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-12-09 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        477.554 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QQJ 
_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        6V6K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
QQJ C06 C1  C 0 1 Y N N N N N -16.720 -8.105 57.573 -3.671 4.219  0.713  C06 QQJ 1  
QQJ C01 C2  C 0 1 Y N N N N N -18.257 -6.147 56.760 -4.890 2.403  -0.265 C01 QQJ 2  
QQJ C03 C3  C 0 1 Y N N N N N -17.856 -7.133 57.853 -4.761 3.751  -0.002 C03 QQJ 3  
QQJ C16 C4  C 0 1 Y N N N N N -18.516 -4.423 52.421 -4.948 -1.893 -0.412 C16 QQJ 4  
QQJ C13 C5  C 0 1 Y N N N N N -17.510 -6.151 55.448 -3.920 1.510  0.190  C13 QQJ 5  
QQJ C11 C6  C 0 1 Y N N N N N -16.385 -7.135 55.164 -2.818 1.987  0.899  C11 QQJ 6  
QQJ C09 C7  C 0 1 Y N N N N N -15.991 -8.117 56.252 -2.701 3.336  1.162  C09 QQJ 7  
QQJ C14 C8  C 0 1 Y N N N N N -17.909 -5.175 54.337 -4.054 0.062  -0.089 C14 QQJ 8  
QQJ C15 C9  C 0 1 Y N N N N N -18.048 -3.821 54.406 -3.019 -0.818 -0.344 C15 QQJ 9  
QQJ C18 C10 C 0 1 N N N N N N -18.261 -2.863 49.979 -7.662 -2.214 -0.280 C18 QQJ 10 
QQJ C19 C11 C 0 1 Y N N N N N -18.244 -0.602 56.750 0.702  -0.988 0.171  C19 QQJ 11 
QQJ C20 C12 C 0 1 Y N N N N N -18.512 -1.589 55.600 -0.642 -1.326 0.241  C20 QQJ 12 
QQJ C21 C13 C 0 1 Y N N N N N -17.789 -2.888 55.588 -1.580 -0.502 -0.391 C21 QQJ 13 
QQJ C22 C14 C 0 1 Y N N N N N -16.812 -3.247 56.642 -1.113 0.635  -1.070 C22 QQJ 14 
QQJ C23 C15 C 0 1 Y N N N N N -16.548 -2.248 57.783 0.238  0.896  -1.091 C23 QQJ 15 
QQJ C24 C16 C 0 1 Y N N N N N -22.005 2.379  53.980 5.715  -0.951 0.388  C24 QQJ 16 
QQJ C25 C17 C 0 1 Y N N N N N -22.082 2.650  55.501 5.288  -2.264 0.469  C25 QQJ 17 
QQJ C26 C18 C 0 1 Y N N N N N -21.005 2.050  56.422 3.940  -2.548 0.604  C26 QQJ 18 
QQJ C27 C19 C 0 1 Y N N N N N -19.887 1.197  55.853 3.011  -1.511 0.658  C27 QQJ 19 
QQJ C28 C20 C 0 1 Y N N N N N -20.863 1.518  53.397 4.793  0.086  0.448  C28 QQJ 20 
QQJ C29 C21 C 0 1 N N N N N N -21.695 3.450  58.193 4.528  -4.853 0.620  C29 QQJ 21 
QQJ C30 C22 C 0 1 Y N N N N N -19.792 0.932  54.347 3.440  -0.195 0.577  C30 QQJ 22 
QQJ C31 C23 C 0 1 N N N N N N -20.200 0.137  51.298 6.274  1.734  -0.423 C31 QQJ 23 
QQJ C32 C24 C 0 1 N N N N N N -20.287 -0.005 49.755 6.684  3.175  -0.583 C32 QQJ 24 
QQJ C33 C25 C 0 1 N N N N N N -19.000 0.515  49.124 7.888  3.261  -1.523 C33 QQJ 25 
QQJ F34 F1  F 0 1 N N N N N N -16.345 -8.992 58.524 -3.549 5.540  0.968  F34 QQJ 26 
QQJ N02 N1  N 0 1 Y N N N N N -18.399 -3.355 53.228 -3.603 -2.056 -0.547 N02 QQJ 27 
QQJ N04 N2  N 0 1 Y N N N N N -18.205 -5.535 53.107 -5.205 -0.634 -0.140 N04 QQJ 28 
QQJ N07 N3  N 0 1 Y N N N N N -17.282 -0.948 57.808 1.095  0.099  -0.478 N07 QQJ 29 
QQJ N10 N4  N 0 1 N N N N N N -18.910 0.693  56.833 1.647  -1.797 0.794  N10 QQJ 30 
QQJ N12 N5  N 0 1 N N N N N N -20.846 1.285  51.944 5.228  1.415  0.366  N12 QQJ 31 
QQJ O05 O1  O 0 1 N N N N N N -21.021 2.277  57.807 3.522  -3.841 0.683  O05 QQJ 32 
QQJ O08 O2  O 0 1 N N N N N N -19.606 -0.674 51.938 6.884  0.862  -1.004 O08 QQJ 33 
QQJ S17 S1  S 0 1 N N N N N N -19.005 -4.356 50.675 -6.153 -3.167 -0.581 S17 QQJ 34 
QQJ H1  H1  H 0 1 N N N N N N -19.068 -5.453 56.923 -5.741 2.039  -0.822 H1  QQJ 35 
QQJ H2  H2  H 0 1 N N N N N N -18.367 -7.141 58.804 -5.512 4.443  -0.354 H2  QQJ 36 
QQJ H3  H3  H 0 1 N N N N N N -15.878 -7.135 54.210 -2.064 1.300  1.254  H3  QQJ 37 
QQJ H4  H4  H 0 1 N N N N N N -15.191 -8.822 56.081 -1.853 3.706  1.719  H4  QQJ 38 
QQJ H5  H5  H 0 1 N N N N N N -18.531 -2.779 48.916 -7.621 -1.773 0.715  H5  QQJ 39 
QQJ H6  H6  H 0 1 N N N N N N -18.632 -1.981 50.522 -7.746 -1.423 -1.025 H6  QQJ 40 
QQJ H7  H7  H 0 1 N N N N N N -17.167 -2.920 50.076 -8.528 -2.873 -0.350 H7  QQJ 41 
QQJ H8  H8  H 0 1 N N N N N N -19.213 -1.342 54.816 -0.959 -2.210 0.775  H8  QQJ 42 
QQJ H9  H9  H 0 1 N N N N N N -16.294 -4.194 56.610 -1.806 1.296  -1.571 H9  QQJ 43 
QQJ H10 H10 H 0 1 N N N N N N -15.837 -2.486 58.560 0.603  1.769  -1.612 H10 QQJ 44 
QQJ H11 H11 H 0 1 N N N N N N -22.754 2.794  53.322 6.767  -0.732 0.283  H11 QQJ 45 
QQJ H12 H12 H 0 1 N N N N N N -22.880 3.252  55.911 6.008  -3.068 0.427  H12 QQJ 46 
QQJ H13 H13 H 0 1 N N N N N N -21.660 3.550  59.288 4.061  -5.835 0.694  H13 QQJ 47 
QQJ H14 H14 H 0 1 N N N N N N -21.209 4.321  57.729 5.063  -4.776 -0.327 H14 QQJ 48 
QQJ H15 H15 H 0 1 N N N N N N -22.743 3.396  57.863 5.228  -4.721 1.445  H15 QQJ 49 
QQJ H16 H16 H 0 1 N N N N N N -18.981 0.339  53.951 2.723  0.611  0.623  H16 QQJ 50 
QQJ H17 H17 H 0 1 N N N N N N -21.141 0.579  49.381 5.855  3.745  -1.001 H17 QQJ 51 
QQJ H18 H18 H 0 1 N N N N N N -20.423 -1.064 49.491 6.953  3.586  0.390  H18 QQJ 52 
QQJ H19 H19 H 0 1 N N N N N N -19.061 0.415  48.030 8.718  2.691  -1.104 H19 QQJ 53 
QQJ H20 H20 H 0 1 N N N N N N -18.864 1.574  49.388 7.620  2.850  -2.496 H20 QQJ 54 
QQJ H21 H21 H 0 1 N N N N N N -18.146 -0.069 49.499 8.185  4.304  -1.638 H21 QQJ 55 
QQJ H22 H22 H 0 1 N N N N N N -18.549 -2.397 52.982 -3.141 -2.885 -0.748 H22 QQJ 56 
QQJ H24 H24 H 0 1 N N N N N N -18.687 1.281  57.611 1.362  -2.559 1.322  H24 QQJ 57 
QQJ H25 H25 H 0 1 N N N N N N -21.305 1.953  51.358 4.777  2.105  0.876  H25 QQJ 58 
# 
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 
QQJ C33 C32 SING N N 1  
QQJ C32 C31 SING N N 2  
QQJ C18 S17 SING N N 3  
QQJ S17 C16 SING N N 4  
QQJ C31 O08 DOUB N N 5  
QQJ C31 N12 SING N N 6  
QQJ N12 C28 SING N N 7  
QQJ C16 N04 DOUB Y N 8  
QQJ C16 N02 SING Y N 9  
QQJ N04 C14 SING Y N 10 
QQJ N02 C15 SING Y N 11 
QQJ C28 C24 DOUB Y N 12 
QQJ C28 C30 SING Y N 13 
QQJ C24 C25 SING Y N 14 
QQJ C14 C15 DOUB Y N 15 
QQJ C14 C13 SING N N 16 
QQJ C30 C27 DOUB Y N 17 
QQJ C15 C21 SING N N 18 
QQJ C11 C13 DOUB Y N 19 
QQJ C11 C09 SING Y N 20 
QQJ C13 C01 SING Y N 21 
QQJ C25 C26 DOUB Y N 22 
QQJ C21 C20 DOUB Y N 23 
QQJ C21 C22 SING Y N 24 
QQJ C20 C19 SING Y N 25 
QQJ C27 C26 SING Y N 26 
QQJ C27 N10 SING N N 27 
QQJ C09 C06 DOUB Y N 28 
QQJ C26 O05 SING N N 29 
QQJ C22 C23 DOUB Y N 30 
QQJ C19 N10 SING N N 31 
QQJ C19 N07 DOUB Y N 32 
QQJ C01 C03 DOUB Y N 33 
QQJ C06 C03 SING Y N 34 
QQJ C06 F34 SING N N 35 
QQJ C23 N07 SING Y N 36 
QQJ O05 C29 SING N N 37 
QQJ C01 H1  SING N N 38 
QQJ C03 H2  SING N N 39 
QQJ C11 H3  SING N N 40 
QQJ C09 H4  SING N N 41 
QQJ C18 H5  SING N N 42 
QQJ C18 H6  SING N N 43 
QQJ C18 H7  SING N N 44 
QQJ C20 H8  SING N N 45 
QQJ C22 H9  SING N N 46 
QQJ C23 H10 SING N N 47 
QQJ C24 H11 SING N N 48 
QQJ C25 H12 SING N N 49 
QQJ C29 H13 SING N N 50 
QQJ C29 H14 SING N N 51 
QQJ C29 H15 SING N N 52 
QQJ C30 H16 SING N N 53 
QQJ C32 H17 SING N N 54 
QQJ C32 H18 SING N N 55 
QQJ C33 H19 SING N N 56 
QQJ C33 H20 SING N N 57 
QQJ C33 H21 SING N N 58 
QQJ N02 H22 SING N N 59 
QQJ N10 H24 SING N N 60 
QQJ N12 H25 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 
QQJ SMILES           ACDLabs              12.01 "c1(ccc(cc1)c4c(c3cc(Nc2c(ccc(c2)NC(=O)CC)OC)ncc3)nc(n4)SC)F"                                                                                                                  
QQJ InChI            InChI                1.03  "InChI=1S/C25H24FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h5-14H,4H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)" 
QQJ InChIKey         InChI                1.03  MALZDUNFVXBWQG-UHFFFAOYSA-N                                                                                                                                                    
QQJ SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1"                                                                                                                   
QQJ SMILES           CACTVS               3.385 "CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1"                                                                                                                   
QQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC"                                                                                                                 
QQJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC"                                                                                                                 
# 
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 
QQJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide"      
QQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]amino]-4-methoxy-phenyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QQJ "Create component" 2019-12-09 RCSB 
QQJ "Initial release"  2020-04-22 RCSB 
QQJ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            QQJ 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C33 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
