data_A1ESC
# 
_chem_comp.id                                    A1ESC 
_chem_comp.name                                  "(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 Cl F2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-24 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        394.846 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ESC 
_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        9VJ6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ESC C1  C1  C  0 1 N N N N N N 138.401 136.681 112.796 -7.954 3.010  -0.990 C1  A1ESC 1  
A1ESC C10 C2  C  0 1 N N N N N N 147.653 135.155 109.343 1.078  -3.260 -0.296 C10 A1ESC 2  
A1ESC C11 C3  C  0 1 N N N N N N 147.784 138.053 109.507 -0.273 -0.663 0.023  C11 A1ESC 3  
A1ESC C12 C4  C  0 1 N N N N N N 148.580 137.242 108.505 0.897  -0.825 -0.952 C12 A1ESC 4  
A1ESC C13 C5  C  0 1 N N N N N N 150.122 135.506 109.274 3.048  -1.807 -0.321 C13 A1ESC 5  
A1ESC C14 C6  C  0 1 Y N N N N N 150.346 134.272 110.098 3.669  -0.475 -0.465 C14 A1ESC 6  
A1ESC C15 C7  C  0 1 Y N N N N N 150.062 134.250 111.457 4.496  0.026  0.543  C15 A1ESC 7  
A1ESC C16 C8  C  0 1 Y N N N N N 150.285 133.104 112.195 5.073  1.271  0.403  C16 A1ESC 8  
A1ESC C17 C9  C  0 1 Y N N N N N 150.874 133.135 109.503 3.435  0.287  -1.612 C17 A1ESC 9  
A1ESC C18 C10 C  0 1 Y N N N N N 151.099 131.985 110.247 4.017  1.530  -1.742 C18 A1ESC 10 
A1ESC C19 C11 C  0 1 Y N N N N N 150.803 131.991 111.576 4.833  2.025  -0.736 C19 A1ESC 11 
A1ESC C2  C12 C  0 1 Y N N N N N 139.835 137.127 112.720 -6.996 2.031  -0.363 C2  A1ESC 12 
A1ESC C3  C13 C  0 1 Y N N N N N 140.475 137.746 113.778 -5.988 2.467  0.483  C3  A1ESC 13 
A1ESC C4  C14 C  0 1 Y N N N N N 142.398 137.919 112.567 -5.296 0.293  0.751  C4  A1ESC 14 
A1ESC C5  C15 C  0 1 Y N N N N N 140.589 136.940 111.578 -7.105 0.672  -0.613 C5  A1ESC 15 
A1ESC C6  C16 C  0 1 N N N N N N 143.834 138.356 112.453 -4.338 -0.686 1.378  C6  A1ESC 16 
A1ESC C7  C17 C  0 1 N N N N N N 145.816 138.152 111.052 -2.221 -1.822 1.075  C7  A1ESC 17 
A1ESC C8  C18 C  0 1 N N N N N N 146.526 137.332 109.968 -1.031 -1.989 0.128  C8  A1ESC 18 
A1ESC C9  C19 C  0 1 N N N N N N 146.815 135.891 110.369 -0.095 -3.071 0.672  C9  A1ESC 19 
A1ESC F1  F1  F  0 1 N N N N N N 145.646 137.268 108.848 -1.492 -2.365 -1.138 F1  A1ESC 20 
A1ESC F2  F2  F  0 1 N N N N N N 151.022 130.871 112.306 5.400  3.244  -0.869 F2  A1ESC 21 
A1ESC N1  N1  N  0 1 Y N N N N N 141.757 138.146 113.714 -5.165 1.578  1.016  N1  A1ESC 22 
A1ESC N2  N2  N  0 1 Y N N N N N 141.871 137.333 111.493 -6.246 -0.158 -0.044 N2  A1ESC 23 
A1ESC N3  N3  N  0 1 N N N N N N 144.547 137.548 111.455 -3.179 -0.872 0.495  N3  A1ESC 24 
A1ESC N4  N4  N  0 1 N N N N N N 148.865 135.921 109.059 1.723  -1.958 -0.516 N4  A1ESC 25 
A1ESC O1  O1  O  0 1 N N N N N N 151.093 136.110 108.820 3.733  -2.768 -0.026 O1  A1ESC 26 
A1ESC CL1 CL1 CL 0 0 N N N N N N 149.924 133.072 113.883 6.101  1.895  1.655  CL1 A1ESC 27 
A1ESC H1  H1  H  0 1 N N N N N N 137.744 137.497 112.460 -7.554 3.348  -1.946 H1  A1ESC 28 
A1ESC H2  H2  H  0 1 N N N N N N 138.255 135.803 112.149 -8.917 2.525  -1.150 H2  A1ESC 29 
A1ESC H3  H3  H  0 1 N N N N N N 138.154 136.416 113.835 -8.085 3.866  -0.328 H3  A1ESC 30 
A1ESC H13 H4  H  0 1 N N N N N N 147.929 134.166 109.737 1.797  -3.957 0.133  H13 A1ESC 31 
A1ESC H14 H5  H  0 1 N N N N N N 147.073 135.032 108.417 0.711  -3.651 -1.245 H14 A1ESC 32 
A1ESC H15 H6  H  0 1 N N N N N N 147.494 139.006 109.040 0.107  -0.383 1.005  H15 A1ESC 33 
A1ESC H16 H7  H  0 1 N N N N N N 148.418 138.252 110.383 -0.947 0.113  -0.342 H16 A1ESC 34 
A1ESC H17 H8  H  0 1 N N N N N N 147.998 137.132 107.578 0.514  -1.016 -1.955 H17 A1ESC 35 
A1ESC H18 H9  H  0 1 N N N N N N 149.526 137.759 108.285 1.497  0.085  -0.956 H18 A1ESC 36 
A1ESC H19 H10 H  0 1 N N N N N N 149.665 135.132 111.938 4.682  -0.561 1.431  H19 A1ESC 37 
A1ESC H20 H11 H  0 1 N N N N N N 151.112 133.145 108.450 2.800  -0.097 -2.396 H20 A1ESC 38 
A1ESC H21 H12 H  0 1 N N N N N N 151.503 131.099 109.779 3.837  2.119  -2.629 H21 A1ESC 39 
A1ESC H4  H13 H  0 1 N N N N N N 139.924 137.915 114.691 -5.875 3.518  0.703  H4  A1ESC 40 
A1ESC H5  H14 H  0 1 N N N N N N 140.132 136.462 110.724 -7.881 0.296  -1.263 H5  A1ESC 41 
A1ESC H6  H15 H  0 1 N N N N N N 143.866 139.413 112.151 -4.002 -0.300 2.341  H6  A1ESC 42 
A1ESC H7  H16 H  0 1 N N N N N N 144.325 138.239 113.430 -4.840 -1.643 1.525  H7  A1ESC 43 
A1ESC H10 H17 H  0 1 N N N N N N 145.620 139.162 110.662 -2.708 -2.786 1.220  H10 A1ESC 44 
A1ESC H9  H18 H  0 1 N N N N N N 146.472 138.220 111.932 -1.871 -1.444 2.036  H9  A1ESC 45 
A1ESC H11 H19 H  0 1 N N N N N N 147.355 135.894 111.327 -0.641 -4.009 0.769  H11 A1ESC 46 
A1ESC H12 H20 H  0 1 N N N N N N 145.859 135.360 110.488 0.284  -2.768 1.648  H12 A1ESC 47 
A1ESC H8  H21 H  0 1 N N N N N N 144.730 136.645 111.844 -3.469 -1.167 -0.425 H8  A1ESC 48 
# 
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 
A1ESC C1  C2  SING N N 1  
A1ESC C2  C3  DOUB Y N 2  
A1ESC C3  N1  SING Y N 3  
A1ESC N1  C4  DOUB Y N 4  
A1ESC C4  N2  SING Y N 5  
A1ESC N2  C5  DOUB Y N 6  
A1ESC C4  C6  SING N N 7  
A1ESC C6  N3  SING N N 8  
A1ESC N3  C7  SING N N 9  
A1ESC C7  C8  SING N N 10 
A1ESC C8  F1  SING N N 11 
A1ESC C8  C9  SING N N 12 
A1ESC C9  C10 SING N N 13 
A1ESC C8  C11 SING N N 14 
A1ESC C11 C12 SING N N 15 
A1ESC C12 N4  SING N N 16 
A1ESC N4  C13 SING N N 17 
A1ESC C13 O1  DOUB N N 18 
A1ESC C13 C14 SING N N 19 
A1ESC C14 C15 DOUB Y N 20 
A1ESC C15 C16 SING Y N 21 
A1ESC C16 CL1 SING N N 22 
A1ESC C14 C17 SING Y N 23 
A1ESC C17 C18 DOUB Y N 24 
A1ESC C18 C19 SING Y N 25 
A1ESC C19 F2  SING N N 26 
A1ESC C16 C19 DOUB Y N 27 
A1ESC C10 N4  SING N N 28 
A1ESC C2  C5  SING Y N 29 
A1ESC C1  H1  SING N N 30 
A1ESC C1  H2  SING N N 31 
A1ESC C1  H3  SING N N 32 
A1ESC C10 H13 SING N N 33 
A1ESC C10 H14 SING N N 34 
A1ESC C11 H15 SING N N 35 
A1ESC C11 H16 SING N N 36 
A1ESC C12 H17 SING N N 37 
A1ESC C12 H18 SING N N 38 
A1ESC C15 H19 SING N N 39 
A1ESC C17 H20 SING N N 40 
A1ESC C18 H21 SING N N 41 
A1ESC C3  H4  SING N N 42 
A1ESC C5  H5  SING N N 43 
A1ESC C6  H6  SING N N 44 
A1ESC C6  H7  SING N N 45 
A1ESC C7  H10 SING N N 46 
A1ESC C7  H9  SING N N 47 
A1ESC C9  H11 SING N N 48 
A1ESC C9  H12 SING N N 49 
A1ESC N3  H8  SING N N 50 
# 
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 
A1ESC InChI            InChI                1.06  "InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3" 
A1ESC InChIKey         InChI                1.06  WAAXKNFGOFTGLP-UHFFFAOYSA-N                                                                                                              
A1ESC SMILES_CANONICAL CACTVS               3.385 "Cc1cnc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1"                                                                                        
A1ESC SMILES           CACTVS               3.385 "Cc1cnc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1"                                                                                        
A1ESC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(nc1)CNCC2(CCN(CC2)C(=O)c3ccc(c(c3)Cl)F)F"                                                                                        
A1ESC SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(nc1)CNCC2(CCN(CC2)C(=O)c3ccc(c(c3)Cl)F)F"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1ESC 
_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        "(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ESC "Create component" 2025-06-24 PDBC 
A1ESC "Initial release"  2025-11-12 RCSB 
# 
