data_9QI
# 
_chem_comp.id                                    9QI 
_chem_comp.name                                  "5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H13 F7 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-25 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        502.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9QI 
_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        7SLR 
_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 
9QI C   C1  C 0 1 N N N 10.076 10.055 20.151 3.184  -0.040 2.898  C   9QI 1  
9QI C1  C2  C 0 1 Y N N 10.033 11.553 20.327 3.196  0.622  1.544  C1  9QI 2  
9QI C2  C3  C 0 1 Y N N 10.211 12.425 19.253 2.187  0.359  0.633  C2  9QI 3  
9QI C3  C4  C 0 1 N N N 9.711  12.190 16.897 0.152  -0.636 0.083  C3  9QI 4  
9QI C4  C5  C 0 1 N N N 10.251 12.820 15.811 -0.052 -1.816 -0.572 C4  9QI 5  
9QI C5  C6  C 0 1 N N N 8.253  12.842 14.750 -1.878 -0.939 -1.671 C5  9QI 6  
9QI C6  C7  C 0 1 N N N 6.224  11.855 15.701 -2.669 1.344  -1.346 C6  9QI 7  
9QI C7  C8  C 0 1 N N N 6.036  10.429 15.254 -3.837 1.275  -0.396 C7  9QI 8  
9QI C8  C9  C 0 1 N N N 5.743  9.446  16.119 -3.839 2.017  0.749  C8  9QI 9  
9QI C9  C10 C 0 1 N N N 5.658  8.103  15.704 -4.938 1.936  1.617  C9  9QI 10 
9QI C10 C11 C 0 1 N N N 5.830  7.780  14.420 -5.981 1.127  1.313  C10 9QI 11 
9QI N   N1  N 0 1 N N N 9.513  13.153 14.685 -1.066 -1.933 -1.434 N   9QI 12 
9QI O   O1  O 0 1 N N N 10.502 11.886 17.988 1.183  -0.496 0.959  O   9QI 13 
9QI O2  O2  O 0 1 N N N 7.760  11.237 17.839 -0.582 1.515  0.383  O2  9QI 14 
9QI C12 C12 C 0 1 N N N 8.327  11.823 16.931 -0.729 0.440  -0.175 C12 9QI 15 
9QI C11 C13 C 0 1 N N N 6.188  10.113 13.845 -4.938 0.450  -0.683 C11 9QI 16 
9QI N1  N2  N 0 1 N N N 7.626  12.245 15.807 -1.737 0.252  -1.054 N1  9QI 17 
9QI C16 C14 C 0 1 Y N N 9.928  14.343 20.658 3.219  1.841  -0.953 C16 9QI 18 
9QI N2  N3  N 0 1 N N N 6.035  8.768  13.512 -5.976 0.389  0.172  N2  9QI 19 
9QI C14 C15 C 0 1 N N N 12.738 12.136 15.337 0.039  -4.204 0.090  C14 9QI 20 
9QI C15 C16 C 0 1 Y N N 10.212 13.796 19.411 2.200  0.970  -0.614 C15 9QI 21 
9QI C13 C17 C 0 1 N N N 11.726 13.255 15.794 0.866  -2.986 -0.324 C13 9QI 22 
9QI O1  O3  O 0 1 N N N 6.427  10.931 12.966 -4.950 -0.215 -1.706 O1  9QI 23 
9QI C20 C18 C 0 1 N N N 9.939  15.834 20.833 3.225  2.499  -2.308 C20 9QI 24 
9QI N3  N4  N 0 1 N N N 9.395  10.593 23.647 6.095  2.010  2.889  N3  9QI 25 
9QI C17 C19 C 0 1 Y N N 9.763  13.493 21.746 4.227  2.114  -0.051 C17 9QI 26 
9QI C18 C20 C 0 1 Y N N 9.803  12.110 21.595 4.222  1.505  1.206  C18 9QI 27 
9QI C19 C21 C 0 1 N N N 9.557  11.257 22.730 5.266  1.786  2.145  C19 9QI 28 
9QI F6  F1  F 0 1 N N N 11.090 16.341 20.380 3.395  1.526  -3.299 F6  9QI 29 
9QI F5  F2  F 0 1 N N N 9.019  16.426 20.010 2.010  3.163  -2.510 F5  9QI 30 
9QI F2  F3  F 0 1 N N N 11.894 14.326 14.970 1.574  -3.279 -1.495 F2  9QI 31 
9QI F4  F4  F 0 1 N N N 12.544 11.890 14.022 0.897  -5.257 0.426  F4  9QI 32 
9QI F3  F5  F 0 1 N N N 12.443 10.990 16.001 -0.752 -3.876 1.196  F3  9QI 33 
9QI F1  F6  F 0 1 N N N 12.123 13.678 17.025 1.766  -2.664 0.697  F1  9QI 34 
9QI F   F7  F 0 1 N N N 5.402  7.169  16.647 -4.956 2.664  2.755  F   9QI 35 
9QI H1  H1  H 0 1 N N N 11.108 9.699  20.287 2.631  0.583  3.601  H1  9QI 36 
9QI H2  H2  H 0 1 N N N 9.422  9.579  20.897 2.703  -1.015 2.821  H2  9QI 37 
9QI H3  H3  H 0 1 N N N 9.729  9.795  19.140 4.207  -0.165 3.250  H3  9QI 38 
9QI H4  H4  H 0 1 N N N 7.645  13.077 13.889 -2.683 -1.074 -2.379 H4  9QI 39 
9QI H5  H5  H 0 1 N N N 5.731  12.517 14.974 -3.029 1.251  -2.371 H5  9QI 40 
9QI H6  H6  H 0 1 N N N 5.752  11.977 16.687 -2.159 2.300  -1.225 H6  9QI 41 
9QI H7  H7  H 0 1 N N N 5.568  9.690  17.156 -3.003 2.660  0.984  H7  9QI 42 
9QI H8  H8  H 0 1 N N N 5.806  6.746  14.108 -6.825 1.067  1.985  H8  9QI 43 
9QI H9  H9  H 0 1 N N N 6.079  8.516  12.545 -6.732 -0.183 -0.032 H9  9QI 44 
9QI H10 H10 H 0 1 N N N 13.762 12.479 15.545 -0.601 -4.507 -0.738 H10 9QI 45 
9QI H11 H11 H 0 1 N N N 10.432 14.440 18.572 1.411  0.763  -1.323 H11 9QI 46 
9QI H12 H12 H 0 1 N N N 9.761  16.085 21.889 4.044  3.217  -2.360 H12 9QI 47 
9QI H13 H13 H 0 1 N N N 9.601  13.914 22.727 5.018  2.799  -0.317 H13 9QI 48 
# 
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 
9QI O1  C11 DOUB N N 1  
9QI N2  C11 SING N N 2  
9QI N2  C10 SING N N 3  
9QI C11 C7  SING N N 4  
9QI F4  C14 SING N N 5  
9QI C10 C9  DOUB N N 6  
9QI N   C5  DOUB N N 7  
9QI N   C4  SING N N 8  
9QI C5  N1  SING N N 9  
9QI F2  C13 SING N N 10 
9QI C7  C6  SING N N 11 
9QI C7  C8  DOUB N N 12 
9QI C14 C13 SING N N 13 
9QI C14 F3  SING N N 14 
9QI C6  N1  SING N N 15 
9QI C9  C8  SING N N 16 
9QI C9  F   SING N N 17 
9QI C13 C4  SING N N 18 
9QI C13 F1  SING N N 19 
9QI N1  C12 SING N N 20 
9QI C4  C3  DOUB N N 21 
9QI C3  C12 SING N N 22 
9QI C3  O   SING N N 23 
9QI C12 O2  DOUB N N 24 
9QI O   C2  SING N N 25 
9QI C2  C15 DOUB Y N 26 
9QI C2  C1  SING Y N 27 
9QI C15 C16 SING Y N 28 
9QI F5  C20 SING N N 29 
9QI C   C1  SING N N 30 
9QI C1  C18 DOUB Y N 31 
9QI F6  C20 SING N N 32 
9QI C16 C20 SING N N 33 
9QI C16 C17 DOUB Y N 34 
9QI C18 C17 SING Y N 35 
9QI C18 C19 SING N N 36 
9QI C19 N3  TRIP N N 37 
9QI C   H1  SING N N 38 
9QI C   H2  SING N N 39 
9QI C   H3  SING N N 40 
9QI C5  H4  SING N N 41 
9QI C6  H5  SING N N 42 
9QI C6  H6  SING N N 43 
9QI C8  H7  SING N N 44 
9QI C10 H8  SING N N 45 
9QI N2  H9  SING N N 46 
9QI C14 H10 SING N N 47 
9QI C15 H11 SING N N 48 
9QI C20 H12 SING N N 49 
9QI C17 H13 SING N N 50 
# 
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 
9QI SMILES           ACDLabs              12.01 "FC(F)C(F)(F)C=1N=CN(CC2=CC(F)=CNC2=O)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F"                                                                                              
9QI InChI            InChI                1.03  "InChI=1S/C21H13F7N4O3/c1-9-11(5-29)2-10(17(23)24)4-14(9)35-15-16(21(27,28)20(25)26)31-8-32(19(15)34)7-12-3-13(22)6-30-18(12)33/h2-4,6,8,17,20H,7H2,1H3,(H,30,33)" 
9QI InChIKey         InChI                1.03  VZPBEVWOYXRBLB-UHFFFAOYSA-N                                                                                                                                        
9QI SMILES_CANONICAL CACTVS               3.385 "Cc1c(OC2=C(N=CN(CC3=CC(=CNC3=O)F)C2=O)C(F)(F)C(F)F)cc(cc1C#N)C(F)F"                                                                                               
9QI SMILES           CACTVS               3.385 "Cc1c(OC2=C(N=CN(CC3=CC(=CNC3=O)F)C2=O)C(F)(F)C(F)F)cc(cc1C#N)C(F)F"                                                                                               
9QI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(cc1OC2=C(N=CN(C2=O)CC3=CC(=CNC3=O)F)C(C(F)F)(F)F)C(F)F)C#N"                                                                                               
9QI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(cc1OC2=C(N=CN(C2=O)CC3=CC(=CNC3=O)F)C(C(F)F)(F)F)C(F)F)C#N"                                                                                               
# 
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 
9QI "SYSTEMATIC NAME" ACDLabs              12.01 "5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile"                           
9QI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[bis(fluoranyl)methyl]-3-[1-[(5-fluoranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-6-oxidanylidene-4-[1,1,2,2-tetrakis(fluoranyl)ethyl]pyrimidin-5-yl]oxy-2-methyl-benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9QI "Create component" 2021-10-25 RCSB 
9QI "Initial release"  2022-11-23 RCSB 
# 
