data_AQX
# 
_chem_comp.id                                    AQX 
_chem_comp.name                                  "N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H13 Br 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                     2021-11-09 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        474.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQX 
_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        7SQL 
_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 
AQX C1  C1  C  0 1 N N N 24.563 27.820 40.997 2.719  2.253  0.016  C1  AQX 1  
AQX N1  N1  N  0 1 N N N 25.312 28.529 41.837 3.587  3.306  0.059  N1  AQX 2  
AQX C2  C2  C  0 1 N N N 26.631 28.394 41.754 4.921  3.090  0.099  C2  AQX 3  
AQX C3  C3  C  0 1 Y N N 27.185 27.541 40.804 5.384  1.750  0.094  C3  AQX 4  
AQX C4  C4  C  0 1 Y N N 26.302 26.857 39.982 4.440  0.710  0.049  C4  AQX 5  
AQX N2  N2  N  0 1 N N N 24.971 26.973 40.061 3.135  1.006  0.017  N2  AQX 6  
AQX O1  O1  O  0 1 N N N 27.306 29.074 42.533 5.704  4.022  0.137  O1  AQX 7  
AQX C5  C5  C  0 1 Y N N 28.478 27.158 40.430 6.660  1.152  0.127  C5  AQX 8  
AQX N3  N3  N  0 1 Y N N 28.369 26.252 39.424 6.509  -0.143 0.104  N3  AQX 9  
AQX N4  N4  N  0 1 Y N N 27.037 26.077 39.113 5.145  -0.456 0.058  N4  AQX 10 
AQX S1  S1  S  0 1 N N N 22.836 28.070 41.187 0.988  2.576  -0.035 S1  AQX 11 
AQX C6  C6  C  0 1 Y N N 26.593 25.120 38.144 4.599  -1.746 0.023  C6  AQX 12 
AQX C7  C7  C  0 1 Y N N 25.493 25.373 37.338 5.255  -2.760 -0.661 C7  AQX 13 
AQX C8  C8  C  0 1 Y N N 25.069 24.407 36.439 4.715  -4.031 -0.694 C8  AQX 14 
AQX C9  C9  C  0 1 Y N N 25.738 23.213 36.392 3.521  -4.294 -0.045 C9  AQX 15 
AQX C10 C10 C  0 1 Y N N 26.808 22.927 37.195 2.865  -3.284 0.639  C10 AQX 16 
AQX C11 C11 C  0 1 Y N N 27.236 23.890 38.092 3.404  -2.013 0.678  C11 AQX 17 
AQX C12 C12 C  0 1 N N N 22.769 29.834 41.506 0.353  0.882  -0.080 C12 AQX 18 
AQX C13 C13 C  0 1 N N N 21.733 30.459 40.605 -1.153 0.910  -0.128 C13 AQX 19 
AQX N5  N5  N  0 1 N N N 20.477 30.373 41.082 -1.848 -0.244 -0.167 N5  AQX 20 
AQX O2  O2  O  0 1 N N N 22.033 30.946 39.527 -1.739 1.972  -0.132 O2  AQX 21 
AQX C14 C14 C  0 1 Y N N 19.941 29.302 41.831 -3.246 -0.221 -0.114 C14 AQX 22 
AQX C15 C15 C  0 1 Y N N 20.078 29.246 43.213 -3.948 0.811  -0.723 C15 AQX 23 
AQX C16 C16 C  0 1 Y N N 19.571 28.172 43.919 -5.328 0.831  -0.669 C16 AQX 24 
AQX C17 C17 C  0 1 Y N N 18.943 27.160 43.230 -6.011 -0.175 -0.009 C17 AQX 25 
AQX C18 C18 C  0 1 Y N N 18.808 27.189 41.863 -5.314 -1.205 0.598  C18 AQX 26 
AQX C19 C19 C  0 1 Y N N 19.315 28.264 41.160 -3.934 -1.233 0.542  C19 AQX 27 
AQX BR1 BR1 BR 0 0 N N N 18.253 25.676 44.183 -7.900 -0.144 0.063  BR1 AQX 28 
AQX F1  F1  F  0 1 N N N 25.322 22.264 35.507 2.994  -5.538 -0.079 F1  AQX 29 
AQX H1  H1  H  0 1 N N N 24.896 29.143 42.508 3.245  4.214  0.061  H1  AQX 30 
AQX H2  H2  H  0 1 N N N 29.399 27.519 40.864 7.603  1.677  0.165  H2  AQX 31 
AQX H3  H3  H  0 1 N N N 24.971 26.316 37.410 6.187  -2.555 -1.168 H3  AQX 32 
AQX H4  H4  H  0 1 N N N 24.227 24.592 35.788 5.225  -4.820 -1.227 H4  AQX 33 
AQX H5  H5  H  0 1 N N N 27.307 21.972 37.130 1.934  -3.491 1.144  H5  AQX 34 
AQX H6  H6  H  0 1 N N N 28.068 23.686 38.750 2.892  -1.225 1.212  H6  AQX 35 
AQX H7  H7  H  0 1 N N N 23.753 30.283 41.303 0.735  0.374  -0.966 H7  AQX 36 
AQX H8  H8  H  0 1 N N N 22.496 30.008 42.557 0.678  0.348  0.813  H8  AQX 37 
AQX H9  H9  H  0 1 N N N 19.866 31.140 40.888 -1.379 -1.091 -0.232 H9  AQX 38 
AQX H10 H10 H  0 1 N N N 20.582 30.045 43.737 -3.416 1.597  -1.237 H10 AQX 39 
AQX H11 H11 H  0 1 N N N 19.666 28.128 44.994 -5.875 1.634  -1.141 H11 AQX 40 
AQX H12 H12 H  0 1 N N N 18.312 26.382 41.345 -5.849 -1.989 1.112  H12 AQX 41 
AQX H13 H13 H  0 1 N N N 19.223 28.296 40.084 -3.391 -2.039 1.013  H13 AQX 42 
# 
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 
AQX F1  C9  SING N N 1  
AQX C9  C8  DOUB Y N 2  
AQX C9  C10 SING Y N 3  
AQX C8  C7  SING Y N 4  
AQX C10 C11 DOUB Y N 5  
AQX C7  C6  DOUB Y N 6  
AQX C11 C6  SING Y N 7  
AQX C6  N4  SING N N 8  
AQX N4  N3  SING Y N 9  
AQX N4  C4  SING Y N 10 
AQX N3  C5  DOUB Y N 11 
AQX O2  C13 DOUB N N 12 
AQX C4  N2  SING N N 13 
AQX C4  C3  DOUB Y N 14 
AQX N2  C1  DOUB N N 15 
AQX C5  C3  SING Y N 16 
AQX C13 N5  SING N N 17 
AQX C13 C12 SING N N 18 
AQX C3  C2  SING N N 19 
AQX C1  S1  SING N N 20 
AQX C1  N1  SING N N 21 
AQX N5  C14 SING N N 22 
AQX C19 C14 DOUB Y N 23 
AQX C19 C18 SING Y N 24 
AQX S1  C12 SING N N 25 
AQX C2  N1  SING N N 26 
AQX C2  O1  DOUB N N 27 
AQX C14 C15 SING Y N 28 
AQX C18 C17 DOUB Y N 29 
AQX C15 C16 DOUB Y N 30 
AQX C17 C16 SING Y N 31 
AQX C17 BR1 SING N N 32 
AQX N1  H1  SING N N 33 
AQX C5  H2  SING N N 34 
AQX C7  H3  SING N N 35 
AQX C8  H4  SING N N 36 
AQX C10 H5  SING N N 37 
AQX C11 H6  SING N N 38 
AQX C12 H7  SING N N 39 
AQX C12 H8  SING N N 40 
AQX N5  H9  SING N N 41 
AQX C15 H10 SING N N 42 
AQX C16 H11 SING N N 43 
AQX C18 H12 SING N N 44 
AQX C19 H13 SING N N 45 
# 
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 
AQX SMILES           ACDLabs              12.01 "Brc1ccc(cc1)NC(=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1"                                                                                                 
AQX InChI            InChI                1.03  "InChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28)" 
AQX InChIKey         InChI                1.03  VCFXXKDAPCCCGQ-UHFFFAOYSA-N                                                                                                                           
AQX SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1)n2ncc3C(=O)NC(=Nc23)SCC(=O)Nc4ccc(Br)cc4"                                                                                                 
AQX SMILES           CACTVS               3.385 "Fc1ccc(cc1)n2ncc3C(=O)NC(=Nc23)SCC(=O)Nc4ccc(Br)cc4"                                                                                                 
AQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F)C(=O)N2)Br"                                                                                                 
AQX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F)C(=O)N2)Br"                                                                                                 
# 
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 
AQX "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide"      
AQX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxidanylidene-5~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AQX "Create component" 2021-11-09 RCSB 
AQX "Initial release"  2022-10-12 RCSB 
# 
