data_A1CHB
# 
_chem_comp.id                                    A1CHB 
_chem_comp.name                                  "N-{5-[(R)-amino(hydroxy)(methyl)-lambda~4~-sulfanyl]-4-methyl-1,3-thiazol-2-yl}-2-(2',5'-difluoro[1,1'-biphenyl]-4-yl)-N-methylacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 F2 N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-20 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        437.526 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CHB 
_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        9P6N 
_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 
A1CHB C15 C1  C 0 1 N N N N N N 155.675 128.397 178.947 0.522  -2.384 0.489  C15 A1CHB 1  
A1CHB C17 C2  C 0 1 Y N N N N N 153.861 128.813 180.452 2.447  -1.109 1.456  C17 A1CHB 2  
A1CHB C20 C3  C 0 1 Y N N N N N 150.429 130.021 180.652 5.608  0.266  -0.045 C20 A1CHB 3  
A1CHB C21 C4  C 0 1 Y N N N N N 150.134 131.335 180.896 5.782  1.552  0.461  C21 A1CHB 4  
A1CHB C22 C5  C 0 1 Y N N N N N 148.986 131.652 181.585 7.007  2.181  0.335  C22 A1CHB 5  
A1CHB C24 C6  C 0 1 Y N N N N N 148.160 130.638 182.053 8.059  1.535  -0.293 C24 A1CHB 6  
A1CHB C26 C7  C 0 1 Y N N N N N 149.628 129.000 181.130 6.671  -0.380 -0.677 C26 A1CHB 7  
A1CHB C28 C8  C 0 1 Y N N N N N 152.049 129.803 178.596 3.694  -1.003 -1.018 C28 A1CHB 8  
A1CHB O01 O1  O 0 1 N N N N N N 156.200 130.519 178.198 -0.325 -0.237 -0.004 O01 A1CHB 9  
A1CHB C02 C9  C 0 1 N N N N N N 156.395 129.362 178.035 -0.588 -1.393 0.253  C02 A1CHB 10 
A1CHB N03 N1  N 0 1 N N N N N N 157.289 128.771 177.054 -1.874 -1.791 0.327  N03 A1CHB 11 
A1CHB C04 C10 C 0 1 N N N N N N 157.367 127.314 177.042 -2.191 -3.188 0.637  C04 A1CHB 12 
A1CHB C05 C11 C 0 1 Y N N N N N 157.989 129.536 176.045 -2.898 -0.878 0.108  C05 A1CHB 13 
A1CHB N06 N2  N 0 1 Y N N N N N 158.955 129.090 175.146 -2.727 0.376  -0.172 N06 A1CHB 14 
A1CHB C07 C12 C 0 1 Y N N N N N 159.339 130.174 174.224 -3.815 1.102  -0.350 C07 A1CHB 15 
A1CHB C08 C13 C 0 1 N N N N N N 160.396 130.078 173.116 -3.768 2.572  -0.681 C08 A1CHB 16 
A1CHB C09 C14 C 0 1 Y N N N N N 158.584 131.335 174.521 -4.959 0.430  -0.213 C09 A1CHB 17 
A1CHB S10 S1  S 0 1 N N R N N N 158.565 132.967 173.767 -6.624 1.118  -0.389 S10 A1CHB 18 
A1CHB N11 N3  N 0 1 N N N N N N 159.369 134.265 173.648 -8.234 1.783  -0.560 N11 A1CHB 19 
A1CHB C12 C15 C 0 1 N N N N N N 156.826 133.320 173.340 -7.333 -0.521 -0.092 C12 A1CHB 20 
A1CHB O13 O2  O 0 1 N N N N N N 159.434 133.080 174.917 -6.337 2.142  0.885  O13 A1CHB 21 
A1CHB S14 S2  S 0 1 Y N N N N N 157.622 131.056 175.705 -4.567 -1.246 0.164  S14 A1CHB 22 
A1CHB C16 C16 C 0 1 Y N N N N N 154.229 128.885 179.154 1.853  -1.690 0.350  C16 A1CHB 23 
A1CHB C18 C17 C 0 1 Y N N N N N 152.614 129.194 180.850 3.665  -0.473 1.333  C18 A1CHB 24 
A1CHB C19 C18 C 0 1 Y N N N N N 151.721 129.679 179.942 4.297  -0.416 0.093  C19 A1CHB 25 
A1CHB F23 F1  F 0 1 N N N N N N 148.696 132.973 181.789 7.178  3.428  0.826  F23 A1CHB 26 
A1CHB C25 C19 C 0 1 Y N N N N N 148.479 129.305 181.827 7.891  0.259  -0.798 C25 A1CHB 27 
A1CHB F27 F2  F 0 1 N N N N N N 149.953 127.698 180.923 6.508  -1.627 -1.170 F27 A1CHB 28 
A1CHB C29 C20 C 0 1 Y N N N N N 153.328 129.388 178.198 2.476  -1.636 -0.884 C29 A1CHB 29 
A1CHB H1  H1  H 0 1 N N N N N N 155.665 127.396 178.490 0.432  -2.798 1.494  H1  A1CHB 30 
A1CHB H2  H2  H 0 1 N N N N N N 156.191 128.352 179.917 0.454  -3.189 -0.243 H2  A1CHB 31 
A1CHB H3  H3  H 0 1 N N N N N N 154.565 128.448 181.185 1.954  -1.150 2.416  H3  A1CHB 32 
A1CHB H4  H4  H 0 1 N N N N N N 150.796 132.116 180.551 4.963  2.057  0.951  H4  A1CHB 33 
A1CHB H5  H5  H 0 1 N N N N N N 147.262 130.888 182.598 9.014  2.030  -0.390 H5  A1CHB 34 
A1CHB H6  H6  H 0 1 N N N N N N 151.344 130.204 177.883 4.180  -0.962 -1.982 H6  A1CHB 35 
A1CHB H7  H7  H 0 1 N N N N N N 158.071 126.990 176.262 -2.282 -3.308 1.717  H7  A1CHB 36 
A1CHB H8  H8  H 0 1 N N N N N N 157.717 126.958 178.022 -3.133 -3.461 0.160  H8  A1CHB 37 
A1CHB H9  H9  H 0 1 N N N N N N 156.371 126.895 176.834 -1.395 -3.833 0.265  H9  A1CHB 38 
A1CHB H10 H10 H 0 1 N N N N N N 160.831 129.068 173.110 -3.841 2.703  -1.761 H10 A1CHB 39 
A1CHB H11 H11 H 0 1 N N N N N N 159.926 130.280 172.142 -4.602 3.080  -0.197 H11 A1CHB 40 
A1CHB H12 H12 H 0 1 N N N N N N 161.189 130.818 173.301 -2.829 2.995  -0.326 H12 A1CHB 41 
A1CHB H13 H13 H 0 1 N N N N N N 158.876 134.911 173.065 -8.198 2.773  -0.750 H13 A1CHB 42 
A1CHB H14 H14 H 0 1 N N N N N N 159.493 134.664 174.556 -8.752 1.296  -1.276 H14 A1CHB 43 
A1CHB H15 H15 H 0 1 N N N N N N 156.757 134.313 172.872 -7.449 -1.044 -1.041 H15 A1CHB 44 
A1CHB H16 H16 H 0 1 N N N N N N 156.459 132.558 172.637 -6.670 -1.091 0.559  H16 A1CHB 45 
A1CHB H17 H17 H 0 1 N N N N N N 156.213 133.302 174.253 -8.307 -0.414 0.385  H17 A1CHB 46 
A1CHB H18 H18 H 0 1 N N N N N N 159.765 133.968 174.978 -6.364 3.079  0.650  H18 A1CHB 47 
A1CHB H19 H19 H 0 1 N N N N N N 152.333 129.111 181.889 4.128  -0.019 2.197  H19 A1CHB 48 
A1CHB H20 H20 H 0 1 N N N N N N 147.835 128.519 182.193 8.714  -0.240 -1.287 H20 A1CHB 49 
A1CHB H21 H21 H 0 1 N N N N N N 153.620 129.454 177.160 2.007  -2.091 -1.745 H21 A1CHB 50 
# 
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 
A1CHB C15 C02 SING N N 1  
A1CHB C15 C16 SING N N 2  
A1CHB C17 C16 DOUB Y N 3  
A1CHB C17 C18 SING Y N 4  
A1CHB C20 C21 DOUB Y N 5  
A1CHB C20 C26 SING Y N 6  
A1CHB C20 C19 SING N N 7  
A1CHB C21 C22 SING Y N 8  
A1CHB C22 C24 DOUB Y N 9  
A1CHB C22 F23 SING N N 10 
A1CHB C24 C25 SING Y N 11 
A1CHB C26 C25 DOUB Y N 12 
A1CHB C26 F27 SING N N 13 
A1CHB C28 C19 SING Y N 14 
A1CHB C28 C29 DOUB Y N 15 
A1CHB O01 C02 DOUB N N 16 
A1CHB C02 N03 SING N N 17 
A1CHB N03 C04 SING N N 18 
A1CHB N03 C05 SING N N 19 
A1CHB C05 N06 DOUB Y N 20 
A1CHB C05 S14 SING Y N 21 
A1CHB N06 C07 SING Y N 22 
A1CHB C07 C08 SING N N 23 
A1CHB C07 C09 DOUB Y N 24 
A1CHB C09 S10 SING N N 25 
A1CHB C09 S14 SING Y N 26 
A1CHB S10 N11 SING N N 27 
A1CHB S10 C12 SING N N 28 
A1CHB S10 O13 SING N N 29 
A1CHB C16 C29 SING Y N 30 
A1CHB C18 C19 DOUB Y N 31 
A1CHB C15 H1  SING N N 32 
A1CHB C15 H2  SING N N 33 
A1CHB C17 H3  SING N N 34 
A1CHB C21 H4  SING N N 35 
A1CHB C24 H5  SING N N 36 
A1CHB C28 H6  SING N N 37 
A1CHB C04 H7  SING N N 38 
A1CHB C04 H8  SING N N 39 
A1CHB C04 H9  SING N N 40 
A1CHB C08 H10 SING N N 41 
A1CHB C08 H11 SING N N 42 
A1CHB C08 H12 SING N N 43 
A1CHB N11 H13 SING N N 44 
A1CHB N11 H14 SING N N 45 
A1CHB C12 H15 SING N N 46 
A1CHB C12 H16 SING N N 47 
A1CHB C12 H17 SING N N 48 
A1CHB O13 H18 SING N N 49 
A1CHB C18 H19 SING N N 50 
A1CHB C25 H20 SING N N 51 
A1CHB C29 H21 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 
A1CHB SMILES           ACDLabs              14.52   "Cc1nc(sc1S(C)(N)O)N(C)C(=O)Cc1ccc(cc1)c1cc(F)ccc1F"                                                                                        
A1CHB InChI            InChI                1.06    "InChI=1S/C20H21F2N3O2S2/c1-12-19(29(3,23)27)28-20(24-12)25(2)18(26)10-13-4-6-14(7-5-13)16-11-15(21)8-9-17(16)22/h4-9,11,27H,10,23H2,1-3H3" 
A1CHB InChIKey         InChI                1.06    XMZIBPDSCWYNDP-UHFFFAOYSA-N                                                                                                                 
A1CHB SMILES_CANONICAL CACTVS               3.385   "CN(C(=O)Cc1ccc(cc1)c2cc(F)ccc2F)c3sc(c(C)n3)[S@](C)(N)O"                                                                                   
A1CHB SMILES           CACTVS               3.385   "CN(C(=O)Cc1ccc(cc1)c2cc(F)ccc2F)c3sc(c(C)n3)[S](C)(N)O"                                                                                    
A1CHB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(sc(n1)N(C)C(=O)Cc2ccc(cc2)c3cc(ccc3F)F)[S@@](C)(N)O"                                                                                  
A1CHB SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(sc(n1)N(C)C(=O)Cc2ccc(cc2)c3cc(ccc3F)F)S(C)(N)O"                                                                                      
# 
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 
A1CHB "SYSTEMATIC NAME" ACDLabs              14.52   "N-{5-[(R)-amino(hydroxy)(methyl)-lambda~4~-sulfanyl]-4-methyl-1,3-thiazol-2-yl}-2-(2',5'-difluoro[1,1'-biphenyl]-4-yl)-N-methylacetamide"  
A1CHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[5-(azanyl-methyl-oxidanyl-$l^{4}-sulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[4-[2,5-bis(fluoranyl)phenyl]phenyl]-~{N}-methyl-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 
A1CHB "Create component" 2025-06-20 RCSB 
A1CHB "Initial release"  2025-12-31 RCSB 
# 
