data_A1CAA
# 
_chem_comp.id                                    A1CAA 
_chem_comp.name                                  "(3P)-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methanesulfonyl)benzonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H10 F2 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-21 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        360.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9O9N 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1CAA C9  C1  C 0 1 N N N N N N -7.963 3.739  12.727 -0.192 0.615  1.293  C9  A1CAA 1  
A1CAA C8  C2  C 0 1 N N N N N N -8.141 4.346  11.409 -1.582 0.786  1.462  C8  A1CAA 2  
A1CAA C10 C3  C 0 1 N N N N N N -6.712 3.494  13.215 0.279  -0.244 0.347  C10 A1CAA 3  
A1CAA C11 C4  C 0 1 Y N N N N N -6.412 2.862  14.558 1.741  -0.399 0.187  C11 A1CAA 4  
A1CAA C12 C5  C 0 1 Y N N N N N -5.496 1.856  14.459 2.354  -1.606 0.515  C12 A1CAA 5  
A1CAA C7  C6  C 0 1 Y N N N N N -5.881 5.567  8.552  -4.686 -0.599 -0.141 C7  A1CAA 6  
A1CAA C3  C7  C 0 1 Y N N N N N -4.537 4.713  10.342 -2.760 -1.584 -1.198 C3  A1CAA 7  
A1CAA C2  C8  C 0 1 Y N N N N N -4.678 5.265  9.126  -4.131 -1.456 -1.084 C2  A1CAA 8  
A1CAA C4  C9  C 0 1 Y N N N N N -5.643 4.421  11.075 -1.924 -0.853 -0.363 C4  A1CAA 9  
A1CAA C5  C10 C 0 1 Y N N N N N -6.941 4.691  10.580 -2.485 0.015  0.591  C5  A1CAA 10 
A1CAA C6  C11 C 0 1 Y N N N N N -7.036 5.271  9.286  -3.874 0.136  0.697  C6  A1CAA 11 
A1CAA C16 C12 C 0 1 Y N N N N N -6.914 3.246  15.778 2.509  0.662  -0.298 C16 A1CAA 12 
A1CAA C15 C13 C 0 1 Y N N N N N -6.500 2.570  16.921 3.874  0.519  -0.448 C15 A1CAA 13 
A1CAA C14 C14 C 0 1 Y N N N N N -5.565 1.540  16.827 4.489  -0.673 -0.121 C14 A1CAA 14 
A1CAA C13 C15 C 0 1 Y N N N N N -5.067 1.197  15.576 3.733  -1.745 0.361  C13 A1CAA 15 
A1CAA C20 C16 C 0 1 N N N N N N -4.060 0.097  15.311 4.372  -2.982 0.695  C20 A1CAA 16 
A1CAA F18 F1  F 0 1 N N N N N N -8.250 5.540  8.751  -4.416 0.969  1.612  F18 A1CAA 17 
A1CAA F19 F2  F 0 1 N N N N N N -3.551 5.533  8.424  -4.939 -2.169 -1.898 F19 A1CAA 18 
A1CAA N21 N1  N 0 1 N N N N N N -3.310 -0.715 15.096 4.879  -3.963 0.960  N21 A1CAA 19 
A1CAA N8  N2  N 0 1 N N N N N N -5.501 3.795  12.426 -0.553 -0.966 -0.458 N8  A1CAA 20 
A1CAA O17 O1  O 0 1 N N N N N N -9.444 4.577  10.964 -2.024 1.551  2.305  O17 A1CAA 21 
A1CAA H92 H1  H 0 1 N N N N N N -8.829 3.482  13.320 0.499  1.169  1.912  H92 A1CAA 22 
A1CAA H12 H2  H 0 1 N N N N N N -5.107 1.579  13.490 1.764  -2.431 0.886  H12 A1CAA 23 
A1CAA H7  H3  H 0 1 N N N N N N -5.938 6.016  7.571  -5.760 -0.509 -0.063 H7  A1CAA 24 
A1CAA H3  H4  H 0 1 N N N N N N -3.553 4.503  10.734 -2.339 -2.253 -1.934 H3  A1CAA 25 
A1CAA H15 H6  H 0 1 N N N N N N -6.904 2.844  17.884 4.463  1.342  -0.824 H15 A1CAA 26 
A1CAA H14 H7  H 0 1 N N N N N N -5.233 1.017  17.712 5.557  -0.779 -0.241 H14 A1CAA 27 
A1CAA HN8 H8  H 0 1 N N N N N N -4.595 3.582  12.791 -0.171 -1.565 -1.118 HN8 A1CAA 28 
A1CAA S1  S1  S 0 1 N Y N N N N ?      ?      ?      1.734  2.188  -0.719 S1  A1CAA 29 
A1CAA C1  C17 C 0 1 N Y N N N N ?      ?      ?      0.620  1.766  -2.088 C1  A1CAA 30 
A1CAA O1  O2  O 0 1 N Y N N N N ?      ?      ?      0.990  2.535  0.440  O1  A1CAA 31 
A1CAA O2  O3  O 0 1 N Y N N N N ?      ?      ?      2.800  3.007  -1.179 O2  A1CAA 32 
A1CAA H1  H11 H 0 1 N Y N N N N ?      ?      ?      -0.157 1.091  -1.729 H1  A1CAA 33 
A1CAA H2  H9  H 0 1 N Y N N N N ?      ?      ?      0.161  2.675  -2.476 H2  A1CAA 34 
A1CAA H4  H10 H 0 1 N Y N N N N ?      ?      ?      1.187  1.278  -2.881 H4  A1CAA 35 
# 
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 
A1CAA C2  C3  DOUB Y N 1  
A1CAA C2  C7  SING Y N 2  
A1CAA C2  F19 SING N N 3  
A1CAA C3  C4  SING Y N 4  
A1CAA C4  C5  DOUB Y N 5  
A1CAA C4  N8  SING N N 6  
A1CAA C5  C6  SING Y N 7  
A1CAA C5  C8  SING N N 8  
A1CAA C6  C7  DOUB Y N 9  
A1CAA C6  F18 SING N N 10 
A1CAA C8  C9  SING N N 11 
A1CAA C8  O17 DOUB N N 12 
A1CAA N8  C10 SING N N 13 
A1CAA C9  C10 DOUB N N 14 
A1CAA C10 C11 SING N N 15 
A1CAA C11 C12 DOUB Y N 16 
A1CAA C11 C16 SING Y N 17 
A1CAA C12 C13 SING Y N 18 
A1CAA C13 C14 DOUB Y N 19 
A1CAA C13 C20 SING N N 20 
A1CAA C14 C15 SING Y N 21 
A1CAA C15 C16 DOUB Y N 22 
A1CAA C20 N21 TRIP N N 23 
A1CAA C9  H92 SING N N 24 
A1CAA C12 H12 SING N N 25 
A1CAA C7  H7  SING N N 26 
A1CAA C3  H3  SING N N 27 
A1CAA C15 H15 SING N N 28 
A1CAA C14 H14 SING N N 29 
A1CAA N8  HN8 SING N N 30 
A1CAA C16 S1  SING N N 31 
A1CAA S1  C1  SING N N 32 
A1CAA S1  O1  DOUB N N 33 
A1CAA S1  O2  DOUB N N 34 
A1CAA C1  H1  SING N N 35 
A1CAA C1  H2  SING N N 36 
A1CAA C1  H4  SING N N 37 
# 
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 
A1CAA SMILES           ACDLabs              14.52   "CS(=O)(=O)c1ccc(C#N)cc1C1=CC(=O)c2c(cc(F)cc2F)N1"                                                                       
A1CAA InChI            InChI                1.06    "InChI=1S/C17H10F2N2O3S/c1-25(23,24)16-3-2-9(8-20)4-11(16)13-7-15(22)17-12(19)5-10(18)6-14(17)21-13/h2-7H,1H3,(H,21,22)" 
A1CAA InChIKey         InChI                1.06    RBUBBZVQPHSZEZ-UHFFFAOYSA-N                                                                                              
A1CAA SMILES_CANONICAL CACTVS               3.385   "C[S](=O)(=O)c1ccc(cc1C2=CC(=O)c3c(F)cc(F)cc3N2)C#N"                                                                     
A1CAA SMILES           CACTVS               3.385   "C[S](=O)(=O)c1ccc(cc1C2=CC(=O)c3c(F)cc(F)cc3N2)C#N"                                                                     
A1CAA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1ccc(cc1C2=CC(=O)c3c(cc(cc3F)F)N2)C#N"                                                                       
A1CAA SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1ccc(cc1C2=CC(=O)c3c(cc(cc3F)F)N2)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 
A1CAA "SYSTEMATIC NAME" ACDLabs              14.52   "(3P)-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methanesulfonyl)benzonitrile"            
A1CAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[5,7-bis(fluoranyl)-4-oxidanylidene-1~{H}-quinolin-2-yl]-4-methylsulfonyl-benzenecarbonitrile" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CAA 
_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               C16 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CAA "Create component"   2025-04-21 RCSB 
A1CAA "Modify PCM"         2025-04-21 RCSB 
A1CAA "Other modification" 2025-05-08 RCSB 
A1CAA "Initial release"    2025-05-14 RCSB 
# 
