data_A1MBL
# 
_chem_comp.id                                    A1MBL 
_chem_comp.name                                  "(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 F2 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                     2025-08-27 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        471.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MBL 
_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        9WHE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1MBL N1  N1  N 0 1 Y N N N N N -22.307 -12.702 -23.549 8.460  -1.410 -0.723 N1  A1MBL 1  
A1MBL N3  N2  N 0 1 N N N N N N -21.812 -21.089 -26.234 -2.601 -0.435 -0.632 N3  A1MBL 2  
A1MBL C4  C1  C 0 1 Y N N N N N -20.705 -16.132 -24.301 4.564  -0.673 -0.031 C4  A1MBL 3  
A1MBL C5  C2  C 0 1 Y N N N N N -19.524 -16.443 -24.974 3.515  -1.593 -0.069 C5  A1MBL 4  
A1MBL C6  C3  C 0 1 Y N N N N N -19.047 -17.739 -25.027 2.227  -1.178 0.193  C6  A1MBL 5  
A1MBL C7  C4  C 0 1 Y N N N N N -19.746 -18.792 -24.410 1.972  0.155  0.495  C7  A1MBL 6  
A1MBL C8  C5  C 0 1 Y N N N N N -20.926 -18.467 -23.718 3.015  1.073  0.534  C8  A1MBL 7  
A1MBL C10 C6  C 0 1 N N R N N N -19.505 -21.033 -25.585 -0.347 0.527  -0.299 C10 A1MBL 8  
A1MBL C13 C7  C 0 1 N N N N N N -20.642 -20.487 -26.439 -1.539 -0.261 0.179  C13 A1MBL 9  
A1MBL C15 C8  C 0 1 N N N N N N -23.068 -20.615 -26.799 -3.760 -1.201 -0.167 C15 A1MBL 10 
A1MBL C17 C9  C 0 1 N N N N N N -25.334 -21.299 -27.611 -5.908 -1.082 1.104  C17 A1MBL 11 
A1MBL C20 C10 C 0 1 N N N N N N -23.696 -19.566 -25.900 -4.505 -1.780 -1.372 C20 A1MBL 12 
A1MBL C21 C11 C 0 1 Y N N N N N -17.017 -20.832 -26.159 -1.306 2.205  -1.892 C21 A1MBL 13 
A1MBL C22 C12 C 0 1 Y N N N N N -16.111 -22.091 -27.812 -1.551 4.403  -1.304 C22 A1MBL 14 
A1MBL C1  C13 C 0 1 Y N N N N N -21.210 -14.752 -24.243 5.948  -1.114 -0.312 C1  A1MBL 15 
A1MBL C2  C14 C 0 1 Y N N N N N -20.834 -13.669 -24.997 6.382  -2.384 -0.620 C2  A1MBL 16 
A1MBL C3  C15 C 0 1 Y N N N N N -21.491 -12.527 -24.577 7.735  -2.484 -0.830 C3  A1MBL 17 
A1MBL S   S1  S 0 1 Y N N N N N -22.435 -14.286 -23.112 7.420  -0.128 -0.327 S   A1MBL 18 
A1MBL C9  C16 C 0 1 Y N N N N N -21.391 -17.168 -23.674 4.305  0.666  0.268  C9  A1MBL 19 
A1MBL N2  N3  N 0 1 N N N N N N -19.255 -20.152 -24.427 0.665  0.572  0.760  N2  A1MBL 20 
A1MBL C11 C17 C 0 1 N N N N N N -18.641 -20.691 -23.360 0.335  1.017  1.989  C11 A1MBL 21 
A1MBL O1  O1  O 0 1 N N N N N N -18.391 -21.882 -23.291 -0.774 1.463  2.195  O1  A1MBL 22 
A1MBL C12 C18 C 0 1 N N N N N N -18.272 -19.721 -22.269 1.344  0.959  3.107  C12 A1MBL 23 
A1MBL C14 C19 C 0 1 Y N N N N N -18.265 -21.397 -26.392 -0.777 1.930  -0.643 C14 A1MBL 24 
A1MBL O2  O2  O 0 1 N N N N N N -20.487 -19.567 -27.244 -1.544 -0.737 1.295  O2  A1MBL 25 
A1MBL C16 C20 C 0 1 N N N N N N -24.015 -21.779 -27.017 -4.698 -0.282 0.618  C16 A1MBL 26 
A1MBL C18 C21 C 0 1 N N N N N N -25.970 -20.232 -26.737 -6.653 -1.661 -0.101 C18 A1MBL 27 
A1MBL C19 C22 C 0 1 N N N N N N -25.022 -19.077 -26.473 -5.716 -2.580 -0.886 C19 A1MBL 28 
A1MBL F1  F1  F 0 1 N N N N N N -27.084 -19.762 -27.347 -7.760 -2.392 0.343  F1  A1MBL 29 
A1MBL F2  F2  F 0 1 N N N N N N -26.340 -20.783 -25.557 -7.084 -0.618 -0.928 F2  A1MBL 30 
A1MBL N4  N4  N 0 1 Y N N N N N -15.941 -21.169 -26.869 -1.678 3.436  -2.195 N4  A1MBL 31 
A1MBL C23 C23 C 0 1 Y N N N N N -17.329 -22.664 -28.053 -1.027 4.127  -0.054 C23 A1MBL 32 
A1MBL N5  N5  N 0 1 Y N N N N N -18.414 -22.326 -27.342 -0.650 2.897  0.248  N5  A1MBL 33 
A1MBL H1  H1  H 0 1 N N N N N N -21.829 -21.909 -25.662 -2.598 -0.054 -1.524 H1  A1MBL 34 
A1MBL H2  H2  H 0 1 N N N N N N -18.971 -15.655 -25.464 3.713  -2.628 -0.303 H2  A1MBL 35 
A1MBL H3  H3  H 0 1 N N N N N N -18.125 -17.946 -25.549 1.415  -1.889 0.164  H3  A1MBL 36 
A1MBL H4  H4  H 0 1 N N N N N N -21.477 -19.246 -23.213 2.814  2.108  0.768  H4  A1MBL 37 
A1MBL H5  H5  H 0 1 N N N N N N -19.876 -21.982 -25.171 0.073  0.049  -1.183 H5  A1MBL 38 
A1MBL H6  H6  H 0 1 N N N N N N -22.866 -20.151 -27.776 -3.424 -2.014 0.477  H6  A1MBL 39 
A1MBL H7  H7  H 0 1 N N N N N N -25.147 -20.880 -28.611 -5.572 -1.894 1.748  H7  A1MBL 40 
A1MBL H8  H8  H 0 1 N N N N N N -26.023 -22.153 -27.694 -6.576 -0.426 1.663  H8  A1MBL 41 
A1MBL H9  H9  H 0 1 N N N N N N -23.873 -20.003 -24.906 -4.841 -0.968 -2.016 H9  A1MBL 42 
A1MBL H10 H10 H 0 1 N N N N N N -23.008 -18.713 -25.808 -3.838 -2.436 -1.931 H10 A1MBL 43 
A1MBL H11 H11 H 0 1 N N N N N N -16.916 -20.095 -25.376 -1.410 1.414  -2.620 H11 A1MBL 44 
A1MBL H12 H12 H 0 1 N N N N N N -15.262 -22.396 -28.405 -1.855 5.409  -1.552 H12 A1MBL 45 
A1MBL H13 H13 H 0 1 N N N N N N -20.122 -13.704 -25.808 5.714  -3.230 -0.691 H13 A1MBL 46 
A1MBL H14 H14 H 0 1 N N N N N N -21.350 -11.567 -25.051 8.187  -3.433 -1.079 H14 A1MBL 47 
A1MBL H15 H15 H 0 1 N N N N N N -22.306 -16.951 -23.142 5.114  1.381  0.294  H15 A1MBL 48 
A1MBL H16 H16 H 0 1 N N N N N N -17.767 -20.260 -21.454 1.860  1.916  3.180  H16 A1MBL 49 
A1MBL H17 H17 H 0 1 N N N N N N -17.596 -18.953 -22.674 0.833  0.748  4.046  H17 A1MBL 50 
A1MBL H19 H19 H 0 1 N N N N N N -24.211 -22.270 -26.052 -4.167 0.131  1.476  H19 A1MBL 51 
A1MBL H20 H20 H 0 1 N N N N N N -23.549 -22.499 -27.707 -5.034 0.531  -0.026 H20 A1MBL 52 
A1MBL H21 H21 H 0 1 N N N N N N -24.830 -18.548 -27.418 -6.247 -2.993 -1.744 H21 A1MBL 53 
A1MBL H22 H22 H 0 1 N N N N N N -25.490 -18.387 -25.755 -5.380 -3.393 -0.242 H22 A1MBL 54 
A1MBL H23 H23 H 0 1 N N N N N N -17.419 -23.405 -28.833 -0.923 4.918  0.674  H23 A1MBL 55 
A1MBL H18 H18 H 0 1 N N N N N N -19.183 -19.241 -21.882 2.068  0.170  2.902  H18 A1MBL 56 
# 
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 
A1MBL C23 C22 DOUB Y N 1  
A1MBL C23 N5  SING Y N 2  
A1MBL C22 N4  SING Y N 3  
A1MBL C17 C16 SING N N 4  
A1MBL C17 C18 SING N N 5  
A1MBL F1  C18 SING N N 6  
A1MBL N5  C14 DOUB Y N 7  
A1MBL O2  C13 DOUB N N 8  
A1MBL C16 C15 SING N N 9  
A1MBL N4  C21 DOUB Y N 10 
A1MBL C15 N3  SING N N 11 
A1MBL C15 C20 SING N N 12 
A1MBL C18 C19 SING N N 13 
A1MBL C18 F2  SING N N 14 
A1MBL C19 C20 SING N N 15 
A1MBL C13 N3  SING N N 16 
A1MBL C13 C10 SING N N 17 
A1MBL C14 C21 SING Y N 18 
A1MBL C14 C10 SING N N 19 
A1MBL C10 N2  SING N N 20 
A1MBL C6  C5  DOUB Y N 21 
A1MBL C6  C7  SING Y N 22 
A1MBL C2  C3  SING Y N 23 
A1MBL C2  C1  DOUB Y N 24 
A1MBL C5  C4  SING Y N 25 
A1MBL C3  N1  DOUB Y N 26 
A1MBL N2  C7  SING N N 27 
A1MBL N2  C11 SING N N 28 
A1MBL C7  C8  DOUB Y N 29 
A1MBL C4  C1  SING N N 30 
A1MBL C4  C9  DOUB Y N 31 
A1MBL C1  S   SING Y N 32 
A1MBL C8  C9  SING Y N 33 
A1MBL N1  S   SING Y N 34 
A1MBL C11 O1  DOUB N N 35 
A1MBL C11 C12 SING N N 36 
A1MBL N3  H1  SING N N 37 
A1MBL C5  H2  SING N N 38 
A1MBL C6  H3  SING N N 39 
A1MBL C8  H4  SING N N 40 
A1MBL C10 H5  SING N N 41 
A1MBL C15 H6  SING N N 42 
A1MBL C17 H7  SING N N 43 
A1MBL C17 H8  SING N N 44 
A1MBL C20 H9  SING N N 45 
A1MBL C20 H10 SING N N 46 
A1MBL C21 H11 SING N N 47 
A1MBL C22 H12 SING N N 48 
A1MBL C2  H13 SING N N 49 
A1MBL C3  H14 SING N N 50 
A1MBL C9  H15 SING N N 51 
A1MBL C12 H16 SING N N 52 
A1MBL C12 H17 SING N N 53 
A1MBL C16 H19 SING N N 54 
A1MBL C16 H20 SING N N 55 
A1MBL C19 H21 SING N N 56 
A1MBL C19 H22 SING N N 57 
A1MBL C23 H23 SING N N 58 
A1MBL C12 H18 SING N N 59 
# 
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 
A1MBL InChI            InChI                1.06  "InChI=1S/C23H23F2N5O2S/c1-15(31)30(18-4-2-16(3-5-18)20-8-11-28-33-20)21(19-14-26-12-13-27-19)22(32)29-17-6-9-23(24,25)10-7-17/h2-5,8,11-14,17,21H,6-7,9-10H2,1H3,(H,29,32)/t21-/m1/s1" 
A1MBL InChIKey         InChI                1.06  XBLRWHTTYHELQM-OAQYLSRUSA-N                                                                                                                                                             
A1MBL SMILES_CANONICAL CACTVS               3.385 "CC(=O)N([C@@H](C(=O)NC1CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c4sncc4"                                                                                                                        
A1MBL SMILES           CACTVS               3.385 "CC(=O)N([CH](C(=O)NC1CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c4sncc4"                                                                                                                          
A1MBL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N(c1ccc(cc1)c2ccns2)[C@H](c3cnccn3)C(=O)NC4CCC(CC4)(F)F"                                                                                                                         
A1MBL SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N(c1ccc(cc1)c2ccns2)C(c3cnccn3)C(=O)NC4CCC(CC4)(F)F"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1MBL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-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 
A1MBL "Create component" 2025-08-27 PDBJ 
A1MBL "Initial release"  2025-09-17 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1MBL 
_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               C12 
_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      ? 
# 
