data_A1BYY
# 
_chem_comp.id                                    A1BYY 
_chem_comp.name                                  "4-({5-amino-1-[6-(2-cyanoethyl)naphthalene-1-sulfonyl]-1H-1,2,4-triazol-3-yl}amino)-2-chlorobenzonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H16 Cl N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-04 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        477.926 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BYY 
_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        9NLP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BYY N1  N1  N  0 1 N N N N N N 104.524 98.681  84.086 6.072  -6.299 -0.277 N1  A1BYY 1  
A1BYY N3  N2  N  0 1 Y N N N N N 98.625  96.663  91.439 -0.201 0.820  -1.346 N3  A1BYY 2  
A1BYY C4  C1  C  0 1 Y N N N N N 101.675 98.945  87.886 3.920  -2.010 0.388  C4  A1BYY 3  
A1BYY C5  C2  C  0 1 Y N N N N N 100.449 98.993  88.502 3.039  -1.560 -0.594 C5  A1BYY 4  
A1BYY C6  C3  C  0 1 Y N N N N N 100.222 99.085  89.652 2.707  -0.243 -0.687 C6  A1BYY 5  
A1BYY C7  C4  C  0 1 Y N N N N N 100.954 99.155  90.510 3.259  0.678  0.219  C7  A1BYY 6  
A1BYY C8  C5  C  0 1 Y N N N N N 100.467 99.274  91.964 2.939  2.045  0.155  C8  A1BYY 7  
A1BYY C10 C6  C  0 1 Y N N N N N 98.050  94.139  89.571 -3.454 -0.532 -0.402 C10 A1BYY 8  
A1BYY C13 C7  C  0 1 Y N N N N N 97.799  93.744  86.765 -5.813 -0.803 1.029  C13 A1BYY 9  
A1BYY C15 C8  C  0 1 Y N N N N N 98.808  94.750  87.310 -5.766 -1.168 -0.321 C15 A1BYY 10 
A1BYY C17 C9  C  0 1 Y N N N N N 97.004  97.072  92.959 -0.577 2.435  0.109  C17 A1BYY 11 
A1BYY C20 C10 C  0 1 Y N N N N N 103.001 99.257  91.781 4.706  1.142  2.124  C20 A1BYY 12 
A1BYY C21 C11 C  0 1 Y N N N N N 102.490 99.151  90.469 4.154  0.221  1.218  C21 A1BYY 13 
A1BYY C22 C12 C  0 1 Y N N N N N 102.909 99.029  88.931 4.473  -1.147 1.283  C22 A1BYY 14 
A1BYY C1  C13 C  0 1 N N N N N N 103.816 98.288  84.886 5.816  -5.194 -0.334 C1  A1BYY 15 
A1BYY C11 C14 C  0 1 Y N N N N N 97.182  93.269  89.092 -3.498 -0.168 0.941  C11 A1BYY 16 
A1BYY C12 C15 C  0 1 Y N N N N N 97.047  93.057  87.586 -4.668 -0.302 1.655  C12 A1BYY 17 
A1BYY C14 C16 C  0 1 N N N N N N 97.671  93.537  85.262 -7.031 -0.943 1.768  C14 A1BYY 18 
A1BYY C16 C17 C  0 1 Y N N N N N 98.927  94.933  88.613 -4.591 -1.032 -1.028 C16 A1BYY 19 
A1BYY C18 C18 C  0 1 Y N N N N N 101.315 99.342  92.892 3.493  2.909  1.050  C18 A1BYY 20 
A1BYY C19 C19 C  0 1 Y N N N N N 102.455 99.343  92.862 4.373  2.459  2.031  C19 A1BYY 21 
A1BYY C2  C20 C  0 1 N N N N N N 102.866 97.760  85.960 5.484  -3.762 -0.408 C2  A1BYY 22 
A1BYY C3  C21 C  0 1 N N N N N N 101.841 98.823  86.365 4.260  -3.477 0.464  C3  A1BYY 23 
A1BYY C9  C22 C  0 1 Y N N N N N 97.903  95.580  91.671 -1.387 0.648  -0.815 C9  A1BYY 24 
A1BYY N2  N3  N  0 1 Y N N N N N 98.097  97.662  92.237 0.345  1.974  -0.762 N2  A1BYY 25 
A1BYY N4  N4  N  0 1 N N N N N N 98.155  94.307  91.020 -2.270 -0.390 -1.121 N4  A1BYY 26 
A1BYY N5  N5  N  0 1 N N N N N N 97.566  93.379  84.144 -7.998 -1.054 2.355  N5  A1BYY 27 
A1BYY N6  N6  N  0 1 Y N N N N N 96.920  95.775  92.574 -1.615 1.627  0.067  N6  A1BYY 28 
A1BYY N7  N7  N  0 1 N N N N N N 96.153  97.739  93.914 -0.453 3.558  0.906  N7  A1BYY 29 
A1BYY O1  O1  O  0 1 N N N N N N 98.384  99.926  93.614 1.697  4.036  -0.860 O1  A1BYY 30 
A1BYY O2  O2  O  0 1 N N N N N N 97.954  100.168 91.386 2.263  2.081  -2.311 O2  A1BYY 31 
A1BYY S1  S1  S  0 1 N N N N N N 98.673  99.293  92.322 1.829  2.638  -1.078 S1  A1BYY 32 
A1BYY CL1 CL1 CL 0 0 N N N N N N 99.816  95.670  86.164 -7.185 -1.791 -1.104 CL1 A1BYY 33 
A1BYY H3  H1  H  0 1 N N N N N N 99.589  98.940  87.851 2.614  -2.266 -1.291 H3  A1BYY 34 
A1BYY H4  H2  H  0 1 N N N N N N 99.177  99.105  89.924 2.024  0.091  -1.454 H4  A1BYY 35 
A1BYY H13 H3  H  0 1 N N N N N N 104.080 99.263  91.833 5.390  0.807  2.890  H13 A1BYY 36 
A1BYY H14 H4  H  0 1 N N N N N N 103.941 99.004  88.612 5.154  -1.510 2.038  H14 A1BYY 37 
A1BYY H6  H5  H  0 1 N N N N N N 96.562  92.702  89.770 -2.613 0.220  1.424  H6  A1BYY 38 
A1BYY H7  H6  H  0 1 N N N N N N 96.334  92.343  87.200 -4.701 -0.019 2.696  H7  A1BYY 39 
A1BYY H8  H7  H  0 1 N N N N N N 99.644  95.643  88.997 -4.553 -1.314 -2.070 H8  A1BYY 40 
A1BYY H11 H8  H  0 1 N N N N N N 100.892 99.411  93.883 3.246  3.959  0.998  H11 A1BYY 41 
A1BYY H12 H9  H  0 1 N N N N N N 103.033 99.418  93.771 4.798  3.165  2.729  H12 A1BYY 42 
A1BYY H15 H10 H  0 1 N N N N N N 102.335 96.880  85.568 6.330  -3.174 -0.051 H15 A1BYY 43 
A1BYY H1  H11 H  0 1 N N N N N N 103.451 97.470  86.845 5.265  -3.493 -1.441 H1  A1BYY 44 
A1BYY H2  H12 H  0 1 N N N N N N 102.169 99.795  85.969 4.479  -3.746 1.497  H2  A1BYY 45 
A1BYY H16 H13 H  0 1 N N N N N N 100.868 98.557  85.926 3.414  -4.065 0.107  H16 A1BYY 46 
A1BYY H5  H14 H  0 1 N N N N N N 98.409  93.519  91.581 -2.058 -1.013 -1.834 H5  A1BYY 47 
A1BYY H9  H15 H  0 1 N N N N N N 95.473  97.094  94.263 0.330  4.126  0.826  H9  A1BYY 48 
A1BYY H10 H16 H  0 1 N N N N N N 96.708  98.081  94.673 -1.148 3.779  1.545  H10 A1BYY 49 
# 
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 
A1BYY C1  C2  SING N N 1  
A1BYY C1  N1  TRIP N N 2  
A1BYY C10 C11 DOUB Y N 3  
A1BYY C10 C16 SING Y N 4  
A1BYY C10 N4  SING N N 5  
A1BYY C11 C12 SING Y N 6  
A1BYY C12 C13 DOUB Y N 7  
A1BYY C13 C14 SING N N 8  
A1BYY C13 C15 SING Y N 9  
A1BYY C14 N5  TRIP N N 10 
A1BYY C15 C16 DOUB Y N 11 
A1BYY C15 CL1 SING N N 12 
A1BYY C17 N2  SING Y N 13 
A1BYY C17 N6  DOUB Y N 14 
A1BYY C17 N7  SING N N 15 
A1BYY C18 C19 DOUB Y N 16 
A1BYY C18 C8  SING Y N 17 
A1BYY C19 C20 SING Y N 18 
A1BYY C2  C3  SING N N 19 
A1BYY C20 C21 DOUB Y N 20 
A1BYY C21 C22 SING Y N 21 
A1BYY C21 C7  SING Y N 22 
A1BYY C22 C4  DOUB Y N 23 
A1BYY C3  C4  SING N N 24 
A1BYY C4  C5  SING Y N 25 
A1BYY C5  C6  DOUB Y N 26 
A1BYY C6  C7  SING Y N 27 
A1BYY C7  C8  DOUB Y N 28 
A1BYY C8  S1  SING N N 29 
A1BYY C9  N3  DOUB Y N 30 
A1BYY C9  N4  SING N N 31 
A1BYY C9  N6  SING Y N 32 
A1BYY N2  N3  SING Y N 33 
A1BYY N2  S1  SING N N 34 
A1BYY O1  S1  DOUB N N 35 
A1BYY O2  S1  DOUB N N 36 
A1BYY C5  H3  SING N N 37 
A1BYY C6  H4  SING N N 38 
A1BYY C20 H13 SING N N 39 
A1BYY C22 H14 SING N N 40 
A1BYY C11 H6  SING N N 41 
A1BYY C12 H7  SING N N 42 
A1BYY C16 H8  SING N N 43 
A1BYY C18 H11 SING N N 44 
A1BYY C19 H12 SING N N 45 
A1BYY C2  H15 SING N N 46 
A1BYY C2  H1  SING N N 47 
A1BYY C3  H2  SING N N 48 
A1BYY C3  H16 SING N N 49 
A1BYY N4  H5  SING N N 50 
A1BYY N7  H9  SING N N 51 
A1BYY N7  H10 SING N N 52 
# 
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 
A1BYY SMILES           ACDLabs              14.52   "O=S(=O)(c1cccc2cc(CCC#N)ccc21)n1nc(Nc2ccc(C#N)c(Cl)c2)nc1N"                                                                                                         
A1BYY InChI            InChI                1.06    "InChI=1S/C22H16ClN7O2S/c23-19-12-17(8-7-16(19)13-25)27-22-28-21(26)30(29-22)33(31,32)20-5-1-4-15-11-14(3-2-10-24)6-9-18(15)20/h1,4-9,11-12H,2-3H2,(H3,26,27,28,29)" 
A1BYY InChIKey         InChI                1.06    YLHDIFMTTOCZFP-UHFFFAOYSA-N                                                                                                                                          
A1BYY SMILES_CANONICAL CACTVS               3.385   "Nc1nc(Nc2ccc(C#N)c(Cl)c2)nn1[S](=O)(=O)c3cccc4cc(CCC#N)ccc34"                                                                                                       
A1BYY SMILES           CACTVS               3.385   "Nc1nc(Nc2ccc(C#N)c(Cl)c2)nn1[S](=O)(=O)c3cccc4cc(CCC#N)ccc34"                                                                                                       
A1BYY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2cc(ccc2c(c1)S(=O)(=O)n3c(nc(n3)Nc4ccc(c(c4)Cl)C#N)N)CCC#N"                                                                                                     
A1BYY SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2cc(ccc2c(c1)S(=O)(=O)n3c(nc(n3)Nc4ccc(c(c4)Cl)C#N)N)CCC#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 
A1BYY "SYSTEMATIC NAME" ACDLabs              14.52   "4-({5-amino-1-[6-(2-cyanoethyl)naphthalene-1-sulfonyl]-1H-1,2,4-triazol-3-yl}amino)-2-chlorobenzonitrile"           
A1BYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[5-azanyl-1-[6-(2-cyanoethyl)naphthalen-1-yl]sulfonyl-1,2,4-triazol-3-yl]amino]-2-chloranyl-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 
A1BYY "Create component" 2025-03-04 RCSB 
A1BYY "Initial release"  2025-05-07 RCSB 
# 
