data_PQF
# 
_chem_comp.id                                    PQF 
_chem_comp.name                                  "2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H32 F N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-29 
_chem_comp.pdbx_modified_date                    2022-08-12 
_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                        513.606 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PQF 
_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        7UZN 
_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 
PQF C4  C1  C 0 1 Y N N 1.584  -9.360  -24.907 -0.044 2.221  -1.810 C4  PQF 1  
PQF C5  C2  C 0 1 Y N N 3.673  -10.400 -25.400 -1.738 3.386  -0.584 C5  PQF 2  
PQF C6  C3  C 0 1 Y N N 3.032  -4.571  -21.454 -2.574 -2.764 -0.291 C6  PQF 3  
PQF C7  C4  C 0 1 Y N N 4.886  -9.050  -22.460 1.833  -0.493 -0.139 C7  PQF 4  
PQF C8  C5  C 0 1 Y N N 2.344  -5.130  -24.095 -3.108 -0.119 0.391  C8  PQF 5  
PQF C10 C6  C 0 1 Y N N 3.468  -5.751  -22.032 -1.526 -1.853 -0.165 C10 PQF 6  
PQF C13 C7  C 0 1 Y N N 1.884  -3.945  -23.509 -4.136 -1.026 0.259  C13 PQF 7  
PQF C15 C8  C 0 1 Y N N 4.258  -7.821  -22.594 0.458  -0.687 -0.062 C15 PQF 8  
PQF C17 C9  C 0 1 Y N N 2.258  -3.711  -22.186 -3.872 -2.347 -0.082 C17 PQF 9  
PQF C20 C10 C 0 1 N N N 5.595  -6.400  -25.546 1.364  0.868  2.147  C20 PQF 10 
PQF C21 C11 C 0 1 N N N 4.905  -8.080  -27.258 1.083  3.283  1.587  C21 PQF 11 
PQF C22 C12 C 0 1 N N N 6.895  -6.278  -26.295 2.768  1.199  2.658  C22 PQF 12 
PQF C24 C13 C 0 1 N N N 4.977  -7.782  -25.757 0.985  1.856  1.039  C24 PQF 13 
PQF C26 C14 C 0 1 N N N 1.420  -1.621  -24.424 -6.376 -0.806 -0.783 C26 PQF 14 
PQF C28 C15 C 0 1 N N N 7.954  -10.033 -19.553 4.805  -3.258 1.023  C28 PQF 15 
PQF C1  C16 C 0 1 Y N N 1.684  -11.726 -25.267 -1.314 3.951  -2.871 C1  PQF 16 
PQF C2  C17 C 0 1 Y N N 0.957  -10.593 -24.984 -0.327 2.984  -2.927 C2  PQF 17 
PQF C3  C18 C 0 1 Y N N 3.039  -11.631 -25.474 -2.017 4.154  -1.698 C3  PQF 18 
PQF C9  C19 C 0 1 Y N N 5.315  -8.398  -20.203 2.042  -2.824 -0.717 C9  PQF 19 
PQF C11 C20 C 0 1 Y N N 5.414  -9.354  -21.209 2.638  -1.583 -0.473 C11 PQF 20 
PQF C12 C21 C 0 1 Y N N 2.951  -9.246  -25.116 -0.751 2.420  -0.639 C12 PQF 21 
PQF C14 C22 C 0 1 Y N N 4.195  -6.916  -21.555 -0.064 -1.965 -0.323 C14 PQF 22 
PQF C16 C23 C 0 1 Y N N 3.116  -6.024  -23.362 -1.792 -0.519 0.179  C16 PQF 23 
PQF C18 C24 C 0 1 Y N N 5.942  -10.706 -20.943 4.106  -1.428 -0.567 C18 PQF 24 
PQF C19 C25 C 0 1 Y N N 5.495  -11.943 -21.337 4.793  -0.518 -1.322 C19 PQF 25 
PQF C23 C26 C 0 1 N N N 6.253  -7.861  -27.896 2.500  3.520  2.120  C23 PQF 26 
PQF C25 C27 C 0 1 N N N 4.285  -12.300 -22.137 4.203  0.532  -2.228 C25 PQF 27 
PQF C27 C28 C 0 1 N N N -0.480 -3.038  -23.608 -6.164 -1.399 1.635  C27 PQF 28 
PQF C29 C29 C 0 1 N N S 3.596  -7.871  -25.080 -0.447 1.582  0.577  C29 PQF 29 
PQF C30 C30 C 0 1 N N N 0.894  -3.044  -24.269 -5.557 -0.584 0.491  C30 PQF 30 
PQF N31 N1  N 0 1 Y N N 4.720  -7.206  -20.353 0.739  -2.975 -0.637 N31 PQF 31 
PQF N32 N2  N 0 1 Y N N 6.355  -12.898 -20.880 6.090  -0.744 -1.097 N32 PQF 32 
PQF N33 N3  N 0 1 Y N N 7.321  -12.301 -20.217 6.213  -1.718 -0.267 N33 PQF 33 
PQF N34 N4  N 0 1 Y N N 3.603  -7.286  -23.709 -0.590 0.164  0.241  N34 PQF 34 
PQF N35 N5  N 0 1 Y N N 7.076  -10.969 -20.249 5.057  -2.160 0.087  N35 PQF 35 
PQF O36 O1  O 0 1 N N N 6.720  -6.532  -27.685 2.798  2.549  3.125  O36 PQF 36 
PQF O37 O2  O 0 1 N N N 0.679  -3.557  -25.598 -5.575 0.803  0.833  O37 PQF 37 
PQF F38 F1  F 0 1 N N N 1.756  -2.637  -21.548 -4.891 -3.225 -0.209 F38 PQF 38 
PQF H42 H1  H 0 1 N N N 1.003  -8.478  -24.682 0.727  1.465  -1.853 H42 PQF 39 
PQF H43 H2  H 0 1 N N N 4.739  -10.337 -25.565 -2.291 3.541  0.331  H43 PQF 40 
PQF H44 H3  H 0 1 N N N 3.300  -4.331  -20.436 -2.371 -3.791 -0.556 H44 PQF 41 
PQF H45 H4  H 0 1 N N N 4.962  -9.739  -23.288 2.266  0.477  0.056  H45 PQF 42 
PQF H46 H5  H 0 1 N N N 2.098  -5.351  -25.123 -3.323 0.906  0.657  H46 PQF 43 
PQF H48 H6  H 0 1 N N N 5.781  -6.248  -24.473 1.350  -0.147 1.750  H48 PQF 44 
PQF H49 H7  H 0 1 N N N 4.896  -5.633  -25.909 0.649  0.948  2.966  H49 PQF 45 
PQF H50 H8  H 0 1 N N N 4.168  -7.411  -27.727 0.869  3.995  0.790  H50 PQF 46 
PQF H51 H9  H 0 1 N N N 4.598  -9.126  -27.407 0.363  3.413  2.395  H51 PQF 47 
PQF H53 H10 H 0 1 N N N 7.613  -7.004  -25.886 3.025  0.526  3.476  H53 PQF 48 
PQF H52 H11 H 0 1 N N N 7.289  -5.259  -26.164 3.488  1.078  1.849  H52 PQF 49 
PQF H56 H12 H 0 1 N N N 5.636  -8.529  -25.290 1.669  1.741  0.198  H56 PQF 50 
PQF H60 H13 H 0 1 N N N 1.600  -1.186  -23.430 -7.404 -0.486 -0.614 H60 PQF 51 
PQF H61 H14 H 0 1 N N N 2.362  -1.638  -24.993 -5.943 -0.225 -1.597 H61 PQF 52 
PQF H62 H15 H 0 1 N N N 0.678  -1.012  -24.962 -6.362 -1.864 -1.043 H62 PQF 53 
PQF H68 H16 H 0 1 N N N 8.763  -10.589 -19.056 4.763  -4.200 0.476  H68 PQF 54 
PQF H66 H17 H 0 1 N N N 8.386  -9.327  -20.278 5.609  -3.300 1.758  H66 PQF 55 
PQF H67 H18 H 0 1 N N N 7.375  -9.478  -18.801 3.856  -3.091 1.532  H67 PQF 56 
PQF H39 H19 H 0 1 N N N 1.192  -12.686 -25.326 -1.535 4.548  -3.744 H39 PQF 57 
PQF H40 H20 H 0 1 N N N -0.108 -10.665 -24.821 0.223  2.826  -3.843 H40 PQF 58 
PQF H41 H21 H 0 1 N N N 3.613  -12.519 -25.695 -2.787 4.910  -1.655 H41 PQF 59 
PQF H47 H22 H 0 1 N N N 5.745  -8.631  -19.240 2.661  -3.670 -0.976 H47 PQF 60 
PQF H55 H23 H 0 1 N N N 6.171  -8.044  -28.978 3.216  3.430  1.303  H55 PQF 61 
PQF H54 H24 H 0 1 N N N 6.974  -8.567  -27.459 2.563  4.520  2.550  H54 PQF 62 
PQF H58 H25 H 0 1 N N N 4.239  -13.391 -22.267 4.042  1.450  -1.663 H58 PQF 63 
PQF H57 H26 H 0 1 N N N 3.383  -11.955 -21.611 4.890  0.729  -3.051 H57 PQF 64 
PQF H59 H27 H 0 1 N N N 4.342  -11.816 -23.123 3.252  0.177  -2.625 H59 PQF 65 
PQF H63 H28 H 0 1 N N N -0.392 -2.655  -22.581 -6.151 -2.457 1.374  H63 PQF 66 
PQF H64 H29 H 0 1 N N N -1.160 -2.393  -24.183 -5.581 -1.241 2.543  H64 PQF 67 
PQF H65 H30 H 0 1 N N N -0.880 -4.063  -23.584 -7.193 -1.079 1.804  H65 PQF 68 
PQF H69 H31 H 0 1 N N N 2.938  -7.223  -25.678 -1.142 1.838  1.377  H69 PQF 69 
PQF H70 H32 H 0 1 N N N 0.349  -4.446  -25.545 -6.460 1.157  0.998  H70 PQF 70 
# 
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 
PQF C23 O36 SING N N 1  
PQF C23 C21 SING N N 2  
PQF O36 C22 SING N N 3  
PQF C21 C24 SING N N 4  
PQF C22 C20 SING N N 5  
PQF C24 C20 SING N N 6  
PQF C24 C29 SING N N 7  
PQF O37 C30 SING N N 8  
PQF C3  C5  DOUB Y N 9  
PQF C3  C1  SING Y N 10 
PQF C5  C12 SING Y N 11 
PQF C1  C2  DOUB Y N 12 
PQF C12 C29 SING N N 13 
PQF C12 C4  DOUB Y N 14 
PQF C29 N34 SING N N 15 
PQF C2  C4  SING Y N 16 
PQF C26 C30 SING N N 17 
PQF C30 C27 SING N N 18 
PQF C30 C13 SING N N 19 
PQF C8  C13 DOUB Y N 20 
PQF C8  C16 SING Y N 21 
PQF N34 C16 SING Y N 22 
PQF N34 C15 SING Y N 23 
PQF C13 C17 SING Y N 24 
PQF C16 C10 DOUB Y N 25 
PQF C15 C7  DOUB Y N 26 
PQF C15 C14 SING Y N 27 
PQF C7  C11 SING Y N 28 
PQF C17 F38 SING N N 29 
PQF C17 C6  DOUB Y N 30 
PQF C25 C19 SING N N 31 
PQF C10 C14 SING Y N 32 
PQF C10 C6  SING Y N 33 
PQF C14 N31 DOUB Y N 34 
PQF C19 C18 DOUB Y N 35 
PQF C19 N32 SING Y N 36 
PQF C11 C18 SING N N 37 
PQF C11 C9  DOUB Y N 38 
PQF C18 N35 SING Y N 39 
PQF N32 N33 DOUB Y N 40 
PQF N31 C9  SING Y N 41 
PQF N35 N33 SING Y N 42 
PQF N35 C28 SING N N 43 
PQF C4  H42 SING N N 44 
PQF C5  H43 SING N N 45 
PQF C6  H44 SING N N 46 
PQF C7  H45 SING N N 47 
PQF C8  H46 SING N N 48 
PQF C20 H48 SING N N 49 
PQF C20 H49 SING N N 50 
PQF C21 H50 SING N N 51 
PQF C21 H51 SING N N 52 
PQF C22 H53 SING N N 53 
PQF C22 H52 SING N N 54 
PQF C24 H56 SING N N 55 
PQF C26 H60 SING N N 56 
PQF C26 H61 SING N N 57 
PQF C26 H62 SING N N 58 
PQF C28 H68 SING N N 59 
PQF C28 H66 SING N N 60 
PQF C28 H67 SING N N 61 
PQF C1  H39 SING N N 62 
PQF C2  H40 SING N N 63 
PQF C3  H41 SING N N 64 
PQF C9  H47 SING N N 65 
PQF C23 H55 SING N N 66 
PQF C23 H54 SING N N 67 
PQF C25 H58 SING N N 68 
PQF C25 H57 SING N N 69 
PQF C25 H59 SING N N 70 
PQF C27 H63 SING N N 71 
PQF C27 H64 SING N N 72 
PQF C27 H65 SING N N 73 
PQF C29 H69 SING N N 74 
PQF O37 H70 SING N N 75 
# 
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 
PQF SMILES           ACDLabs              12.01 "CC(C)(O)c1cc2n(c3cc(cnc3c2cc1F)c1c(C)nnn1C)C(C1CCOCC1)c1ccccc1"                                                                                                                                 
PQF InChI            InChI                1.03  "InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1" 
PQF InChIKey         InChI                1.03  UJARZGSRRXPOTK-GDLZYMKVSA-N                                                                                                                                                                      
PQF SMILES_CANONICAL CACTVS               3.385 "Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ccccc5)c6cc(c(F)cc36)C(C)(C)O"                                                                                                                        
PQF SMILES           CACTVS               3.385 "Cn1nnc(C)c1c2cnc3c(c2)n([CH](C4CCOCC4)c5ccccc5)c6cc(c(F)cc36)C(C)(C)O"                                                                                                                          
PQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(n(nn1)C)c2cc3c(c4cc(c(cc4n3[C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)F)nc2"                                                                                                                         
PQF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(n(nn1)C)c2cc3c(c4cc(c(cc4n3C(c5ccccc5)C6CCOCC6)C(C)(C)O)F)nc2"                                                                                                                             
# 
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 
PQF "SYSTEMATIC NAME" ACDLabs              12.01 "2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol" 
PQF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[3-(3,5-dimethyl-1,2,3-triazol-4-yl)-8-fluoranyl-5-[(~{S})-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PQF "Create component" 2022-05-29 RCSB 
PQF "Initial release"  2022-08-17 RCSB 
# 
