data_A1AZB
# 
_chem_comp.id                                    A1AZB 
_chem_comp.name                                  "N-[(3M)-3-(2-carbamimidamido-4-methyl-1,3-thiazol-5-yl)phenyl]-4-fluorobenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 F N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-15 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        369.416 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZB 
_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        9CM7 
_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 
A1AZB N10 N1  N 0 1 N N N N N N 120.345 104.928 98.529 6.434  -1.153 1.046  N10 A1AZB 1  
A1AZB C12 C1  C 0 1 Y N N N N N 118.800 108.920 92.912 -0.170 1.068  -0.287 C12 A1AZB 2  
A1AZB C01 C2  C 0 1 N N N N N N 121.541 109.428 96.161 3.306  1.917  1.878  C01 A1AZB 3  
A1AZB C02 C3  C 0 1 Y N N N N N 120.276 108.575 96.274 3.299  0.895  0.771  C02 A1AZB 4  
A1AZB C03 C4  C 0 1 Y N N N N N 119.155 108.601 95.379 2.300  0.801  -0.131 C03 A1AZB 5  
A1AZB C05 C5  C 0 1 Y N N N N N 118.795 106.938 97.171 4.147  -0.808 -0.393 C05 A1AZB 6  
A1AZB C08 C6  C 0 1 N N N N N N 118.869 105.061 98.628 6.216  -1.938 0.029  C08 A1AZB 7  
A1AZB C11 C7  C 0 1 Y N N N N N 118.994 109.499 94.159 1.093  1.651  -0.183 C11 A1AZB 8  
A1AZB C13 C8  C 0 1 Y N N N N N 118.646 109.747 91.784 -1.297 1.873  -0.342 C13 A1AZB 9  
A1AZB C14 C9  C 0 1 Y N N N N N 118.664 111.136 91.916 -1.168 3.256  -0.292 C14 A1AZB 10 
A1AZB C15 C10 C 0 1 Y N N N N N 118.846 111.718 93.179 0.084  3.834  -0.188 C15 A1AZB 11 
A1AZB C16 C11 C 0 1 Y N N N N N 119.004 110.897 94.303 1.212  3.042  -0.128 C16 A1AZB 12 
A1AZB C18 C12 C 0 1 N N N N N N 117.053 108.935 89.982 -2.827 0.126  0.175  C18 A1AZB 13 
A1AZB C20 C13 C 0 1 Y N N N N N 116.805 108.298 88.609 -4.192 -0.437 0.145  C20 A1AZB 14 
A1AZB C21 C14 C 0 1 Y N N N N N 117.808 108.306 87.650 -4.466 -1.646 0.788  C21 A1AZB 15 
A1AZB C22 C15 C 0 1 Y N N N N N 117.578 107.724 86.400 -5.741 -2.167 0.758  C22 A1AZB 16 
A1AZB C23 C16 C 0 1 Y N N N N N 116.352 107.151 86.129 -6.753 -1.493 0.090  C23 A1AZB 17 
A1AZB C24 C17 C 0 1 Y N N N N N 115.352 107.151 87.092 -6.486 -0.292 -0.551 C24 A1AZB 18 
A1AZB C25 C18 C 0 1 Y N N N N N 115.574 107.726 88.337 -5.215 0.240  -0.522 C25 A1AZB 19 
A1AZB F26 F1  F 0 1 N N N N N N 116.112 106.581 84.909 -8.001 -2.008 0.063  F26 A1AZB 20 
A1AZB N06 N2  N 0 1 Y N N N N N 120.034 107.572 97.338 4.268  0.022  0.598  N06 A1AZB 21 
A1AZB N07 N3  N 0 1 N N N N N N 118.228 105.933 98.027 5.070  -1.791 -0.721 N07 A1AZB 22 
A1AZB N09 N4  N 0 1 N N N N N N 118.129 104.126 99.465 7.130  -2.912 -0.297 N09 A1AZB 23 
A1AZB N17 N5  N 0 1 N N N N N N 118.446 109.132 90.454 -2.566 1.293  -0.447 N17 A1AZB 24 
A1AZB O19 O1  O 0 1 N N N N N N 116.135 109.257 90.663 -1.939 -0.463 0.760  O19 A1AZB 25 
A1AZB S04 S1  S 0 1 Y N N N N N 118.044 107.550 95.851 2.690  -0.514 -1.237 S04 A1AZB 26 
A1AZB H1  H1  H 0 1 N N N N N N 120.690 104.168 99.079 7.241  -1.257 1.574  H1  A1AZB 27 
A1AZB H2  H2  H 0 1 N N N N N N 118.768 107.845 92.809 -0.268 -0.007 -0.331 H2  A1AZB 28 
A1AZB H3  H3  H 0 1 N N N N N N 122.227 109.178 96.984 3.872  2.793  1.560  H3  A1AZB 29 
A1AZB H4  H4  H 0 1 N N N N N N 122.034 109.226 95.199 2.282  2.210  2.109  H4  A1AZB 30 
A1AZB H5  H5  H 0 1 N N N N N N 121.271 110.493 96.219 3.770  1.487  2.766  H5  A1AZB 31 
A1AZB H6  H6  H 0 1 N N N N N N 118.538 111.763 91.046 -2.047 3.881  -0.335 H6  A1AZB 32 
A1AZB H7  H7  H 0 1 N N N N N N 118.864 112.793 93.284 0.179  4.909  -0.151 H7  A1AZB 33 
A1AZB H8  H8  H 0 1 N N N N N N 119.133 111.338 95.280 2.188  3.497  -0.047 H8  A1AZB 34 
A1AZB H9  H9  H 0 1 N N N N N N 118.763 108.760 87.869 -3.679 -2.173 1.308  H9  A1AZB 35 
A1AZB H10 H10 H 0 1 N N N N N N 118.355 107.723 85.650 -5.954 -3.102 1.255  H10 A1AZB 36 
A1AZB H11 H11 H 0 1 N N N N N N 114.395 106.701 86.872 -7.277 0.228  -1.070 H11 A1AZB 37 
A1AZB H12 H12 H 0 1 N N N N N N 114.795 107.727 89.085 -5.009 1.175  -1.021 H12 A1AZB 38 
A1AZB H13 H13 H 0 1 N N N N N N 117.235 105.938 98.147 4.907  -2.374 -1.479 H13 A1AZB 39 
A1AZB H14 H14 H 0 1 N N N N N N 118.615 103.408 99.963 7.937  -3.015 0.231  H14 A1AZB 40 
A1AZB H15 H15 H 0 1 N N N N N N 117.135 104.203 99.542 6.968  -3.495 -1.055 H15 A1AZB 41 
A1AZB H16 H16 H 0 1 N N N N N N 119.225 108.858 89.890 -3.257 1.730  -0.967 H16 A1AZB 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 
A1AZB F26 C23 SING N N 1  
A1AZB C23 C22 DOUB Y N 2  
A1AZB C23 C24 SING Y N 3  
A1AZB C22 C21 SING Y N 4  
A1AZB C24 C25 DOUB Y N 5  
A1AZB C21 C20 DOUB Y N 6  
A1AZB C25 C20 SING Y N 7  
A1AZB C20 C18 SING N N 8  
A1AZB C18 N17 SING N N 9  
A1AZB C18 O19 DOUB N N 10 
A1AZB N17 C13 SING N N 11 
A1AZB C13 C14 DOUB Y N 12 
A1AZB C13 C12 SING Y N 13 
A1AZB C14 C15 SING Y N 14 
A1AZB C12 C11 DOUB Y N 15 
A1AZB C15 C16 DOUB Y N 16 
A1AZB C11 C16 SING Y N 17 
A1AZB C11 C03 SING N N 18 
A1AZB C03 S04 SING Y N 19 
A1AZB C03 C02 DOUB Y N 20 
A1AZB S04 C05 SING Y N 21 
A1AZB C01 C02 SING N N 22 
A1AZB C02 N06 SING Y N 23 
A1AZB C05 N06 DOUB Y N 24 
A1AZB C05 N07 SING N N 25 
A1AZB N07 C08 SING N N 26 
A1AZB N10 C08 DOUB N N 27 
A1AZB C08 N09 SING N N 28 
A1AZB N10 H1  SING N N 29 
A1AZB C12 H2  SING N N 30 
A1AZB C01 H3  SING N N 31 
A1AZB C01 H4  SING N N 32 
A1AZB C01 H5  SING N N 33 
A1AZB C14 H6  SING N N 34 
A1AZB C15 H7  SING N N 35 
A1AZB C16 H8  SING N N 36 
A1AZB C21 H9  SING N N 37 
A1AZB C22 H10 SING N N 38 
A1AZB C24 H11 SING N N 39 
A1AZB C25 H12 SING N N 40 
A1AZB N07 H13 SING N N 41 
A1AZB N09 H14 SING N N 42 
A1AZB N09 H15 SING N N 43 
A1AZB N17 H16 SING N N 44 
# 
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 
A1AZB SMILES           ACDLabs              12.01 "Cc1nc(NC(N)=N)sc1c1cccc(NC(=O)c2ccc(F)cc2)c1"                                                                                            
A1AZB InChI            InChI                1.06  "InChI=1S/C18H16FN5OS/c1-10-15(26-18(22-10)24-17(20)21)12-3-2-4-14(9-12)23-16(25)11-5-7-13(19)8-6-11/h2-9H,1H3,(H,23,25)(H4,20,21,22,24)" 
A1AZB InChIKey         InChI                1.06  HULFYSCAJVTAAR-UHFFFAOYSA-N                                                                                                               
A1AZB SMILES_CANONICAL CACTVS               3.385 "Cc1nc(NC(N)=N)sc1c2cccc(NC(=O)c3ccc(F)cc3)c2"                                                                                            
A1AZB SMILES           CACTVS               3.385 "Cc1nc(NC(N)=N)sc1c2cccc(NC(=O)c3ccc(F)cc3)c2"                                                                                            
A1AZB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\Nc1nc(c(s1)c2cccc(c2)NC(=O)c3ccc(cc3)F)C"                                                                                    
A1AZB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)NC(=N)N)c2cccc(c2)NC(=O)c3ccc(cc3)F"                                                                                          
# 
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 
A1AZB "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(3M)-3-(2-carbamimidamido-4-methyl-1,3-thiazol-5-yl)phenyl]-4-fluorobenzamide"   
A1AZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-(2-carbamimidamido-4-methyl-1,3-thiazol-5-yl)phenyl]-4-fluoranyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZB "Create component" 2024-07-15 RCSB 
A1AZB "Initial release"  2025-06-25 RCSB 
# 
