data_A1A16
# 
_chem_comp.id                                    A1A16 
_chem_comp.name                                  "(3P)-N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(1H-imidazol-1-yl)methyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 F3 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-15 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        584.656 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A16 
_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        9D5Z 
_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 
A1A16 C4  C1  C 0 1 N N S N N N 4.433  23.643 0.924  -2.464 0.649  -0.568 C4  A1A16 1  
A1A16 C5  C2  C 0 1 N N N N N N 5.871  23.239 0.584  -3.180 -0.674 -0.668 C5  A1A16 2  
A1A16 C7  C3  C 0 1 N N N N N N 6.768  24.921 2.205  -5.229 -1.986 -0.967 C7  A1A16 3  
A1A16 C8  C4  C 0 1 N N N N N N 7.396  26.238 1.780  -6.194 -2.104 0.218  C8  A1A16 4  
A1A16 C10 C5  C 0 1 Y N N N N N 9.178  24.739 0.807  -6.541 0.389  -0.135 C10 A1A16 5  
A1A16 C13 C6  C 0 1 Y N N N N N 11.035 25.991 0.332  -8.442 1.138  0.929  C13 A1A16 6  
A1A16 C17 C7  C 0 1 N N N N N N 3.866  24.359 -1.343 -0.282 1.356  0.253  C17 A1A16 7  
A1A16 C20 C8  C 0 1 Y N N N N N 1.884  22.556 -4.040 3.105  -0.286 0.256  C20 A1A16 8  
A1A16 C21 C9  C 0 1 Y N N N N N 1.128  21.293 -4.232 3.735  -1.554 -0.189 C21 A1A16 9  
A1A16 C22 C10 C 0 1 Y N N N N N 1.666  20.024 -4.185 4.871  -1.672 -0.936 C22 A1A16 10 
A1A16 C24 C11 C 0 1 N N N N N N 0.678  17.703 -4.253 6.223  -3.564 -1.869 C24 A1A16 11 
A1A16 C28 C12 C 0 1 N N N N N N -1.350 22.041 -4.603 2.042  -3.206 0.884  C28 A1A16 12 
A1A16 C1  C13 C 0 1 N N N N N N 2.368  24.514 3.183  -2.244 3.613  -3.016 C1  A1A16 13 
A1A16 C2  C14 C 0 1 N N N N N N 2.384  23.243 2.426  -2.045 2.826  -1.719 C2  A1A16 14 
A1A16 C3  C15 C 0 1 N N N N N N 3.777  22.832 2.038  -2.664 1.435  -1.865 C3  A1A16 15 
A1A16 N6  N1  N 0 1 N N N N N N 6.899  23.893 1.169  -4.512 -0.706 -0.867 N6  A1A16 16 
A1A16 C9  C16 C 0 1 N N N N N N 8.281  23.533 0.852  -5.287 0.536  -0.989 C9  A1A16 17 
A1A16 C11 C17 C 0 1 Y N N N N N 8.760  25.954 1.234  -6.932 -0.793 0.387  C11 A1A16 18 
A1A16 S12 S1  S 0 1 Y N N N N N 9.972  27.135 1.002  -8.421 -0.580 1.298  S12 A1A16 19 
A1A16 C14 C18 C 0 1 Y N N N N N 10.495 24.767 0.286  -7.390 1.447  0.175  C14 A1A16 20 
A1A16 O15 O1  O 0 1 N N N N N N 6.059  22.343 -0.215 -2.556 -1.709 -0.568 O15 A1A16 21 
A1A16 N16 N2  N 0 1 N N N N N N 3.681  23.521 -0.310 -1.034 0.416  -0.353 N16 A1A16 22 
A1A16 C18 C19 C 0 1 Y N N N N N 3.182  24.015 -2.628 1.162  1.121  0.470  C18 A1A16 23 
A1A16 C19 C20 C 0 1 Y N N N N N 2.407  22.870 -2.789 1.747  -0.073 0.049  C19 A1A16 24 
A1A16 N23 N3  N 0 1 Y N N N N N 0.641  19.166 -4.356 5.102  -2.987 -1.122 N23 A1A16 25 
A1A16 C25 C21 C 0 1 N N N N N N 1.317  17.049 -5.420 6.976  -4.552 -0.976 C25 A1A16 26 
A1A16 N26 N4  N 0 1 Y N N N N N -0.543 19.794 -4.518 4.088  -3.705 -0.477 N26 A1A16 27 
A1A16 C27 C22 C 0 1 Y N N N N N -0.249 21.069 -4.443 3.272  -2.856 0.087  C27 A1A16 28 
A1A16 F29 F1  F 0 1 N N N N N N -0.911 23.254 -4.880 0.904  -2.742 0.215  F29 A1A16 29 
A1A16 F30 F2  F 0 1 N N N N N N -2.138 22.077 -3.481 1.962  -4.595 1.031  F30 A1A16 30 
A1A16 F31 F3  F 0 1 N N N N N N -2.086 21.758 -5.688 2.118  -2.608 2.146  F31 A1A16 31 
A1A16 C32 C23 C 0 1 Y N N N N N 2.134  23.397 -5.120 3.873  0.691  0.888  C32 A1A16 32 
A1A16 C33 C24 C 0 1 Y N N N N N 2.911  24.543 -4.967 3.288  1.870  1.309  C33 A1A16 33 
A1A16 C34 C25 C 0 1 N N N N N N 3.276  25.398 -6.156 4.126  2.921  1.991  C34 A1A16 34 
A1A16 N35 N5  N 0 1 Y N N N N N 4.610  25.077 -6.682 4.674  3.836  0.987  N35 A1A16 35 
A1A16 C36 C26 C 0 1 Y N N N N N 5.650  25.919 -6.811 4.097  4.971  0.537  C36 A1A16 36 
A1A16 N37 N6  N 0 1 Y N N N N N 6.696  25.336 -7.353 4.882  5.516  -0.351 N37 A1A16 37 
A1A16 C38 C27 C 0 1 Y N N N N N 6.298  24.043 -7.582 5.977  4.756  -0.499 C38 A1A16 38 
A1A16 C39 C28 C 0 1 Y N N N N N 5.025  23.863 -7.177 5.869  3.703  0.334  C39 A1A16 39 
A1A16 C40 C29 C 0 1 Y N N N N N 3.427  24.847 -3.717 1.941  2.089  1.107  C40 A1A16 40 
A1A16 O41 O2  O 0 1 N N N N N N 4.558  25.371 -1.253 -0.790 2.397  0.621  O41 A1A16 41 
A1A16 H1  H1  H 0 1 N N N N N N 4.443  24.699 1.233  -2.869 1.219  0.268  H1  A1A16 42 
A1A16 H2  H2  H 0 1 N N N N N N 5.700  25.086 2.409  -4.515 -2.809 -0.940 H2  A1A16 43 
A1A16 H3  H3  H 0 1 N N N N N N 7.266  24.569 3.120  -5.791 -2.019 -1.900 H3  A1A16 44 
A1A16 H4  H4  H 0 1 N N N N N N 7.475  26.909 2.648  -6.910 -2.903 0.027  H4  A1A16 45 
A1A16 H5  H5  H 0 1 N N N N N N 6.776  26.712 1.005  -5.631 -2.327 1.125  H5  A1A16 46 
A1A16 H6  H6  H 0 1 N N N N N N 12.030 26.224 -0.016 -9.196 1.837  1.260  H6  A1A16 47 
A1A16 H7  H7  H 0 1 N N N N N N 2.705  19.768 -4.040 5.475  -0.858 -1.309 H7  A1A16 48 
A1A16 H8  H8  H 0 1 N N N N N N -0.354 17.333 -4.167 5.843  -4.086 -2.748 H8  A1A16 49 
A1A16 H9  H9  H 0 1 N N N N N N 1.242  17.431 -3.348 6.899  -2.769 -2.183 H9  A1A16 50 
A1A16 H10 H10 H 0 1 N N N N N N 1.331  24.773 3.444  -1.761 3.085  -3.838 H10 A1A16 51 
A1A16 H11 H11 H 0 1 N N N N N N 2.960  24.400 4.103  -3.310 3.709  -3.222 H11 A1A16 52 
A1A16 H12 H12 H 0 1 N N N N N N 2.801  25.314 2.565  -1.803 4.604  -2.911 H12 A1A16 53 
A1A16 H13 H13 H 0 1 N N N N N N 1.784  23.367 1.513  -0.979 2.730  -1.512 H13 A1A16 54 
A1A16 H14 H14 H 0 1 N N N N N N 1.942  22.453 3.051  -2.527 3.354  -0.896 H14 A1A16 55 
A1A16 H15 H15 H 0 1 N N N N N N 3.738  21.782 1.711  -2.181 0.908  -2.688 H15 A1A16 56 
A1A16 H16 H16 H 0 1 N N N N N N 4.413  22.914 2.932  -3.730 1.532  -2.072 H16 A1A16 57 
A1A16 H17 H17 H 0 1 N N N N N N 8.303  23.036 -0.129 -5.566 0.700  -2.030 H17 A1A16 58 
A1A16 H18 H18 H 0 1 N N N N N N 8.654  22.841 1.622  -4.692 1.376  -0.629 H18 A1A16 59 
A1A16 H19 H19 H 0 1 N N N N N N 11.006 23.899 -0.104 -7.205 2.454  -0.169 H19 A1A16 60 
A1A16 H20 H20 H 0 1 N N N N N N 3.004  22.790 -0.394 -0.629 -0.415 -0.647 H20 A1A16 61 
A1A16 H21 H21 H 0 1 N N N N N N 2.212  22.226 -1.944 1.147  -0.828 -0.437 H21 A1A16 62 
A1A16 H22 H22 H 0 1 N N N N N N 1.311  15.958 -5.278 7.810  -4.981 -1.532 H22 A1A16 63 
A1A16 H23 H23 H 0 1 N N N N N N 0.759  17.303 -6.333 7.356  -4.030 -0.097 H23 A1A16 64 
A1A16 H24 H24 H 0 1 N N N N N N 2.355  17.401 -5.515 6.300  -5.347 -0.662 H24 A1A16 65 
A1A16 H25 H25 H 0 1 N N N N N N 1.721  23.158 -6.089 4.928  0.525  1.050  H25 A1A16 66 
A1A16 H26 H26 H 0 1 N N N N N N 3.260  26.455 -5.851 3.506  3.480  2.693  H26 A1A16 67 
A1A16 H27 H27 H 0 1 N N N N N N 2.533  25.235 -6.951 4.943  2.441  2.530  H27 A1A16 68 
A1A16 H28 H28 H 0 1 N N N N N N 5.629  26.954 -6.505 3.143  5.362  0.859  H28 A1A16 69 
A1A16 H29 H29 H 0 1 N N N N N N 6.918  23.277 -8.025 6.803  4.956  -1.166 H29 A1A16 70 
A1A16 H30 H30 H 0 1 N N N N N N 4.449  22.951 -7.230 6.585  2.904  0.457  H30 A1A16 71 
A1A16 H31 H31 H 0 1 N N N N N N 4.024  25.737 -3.587 1.489  3.012  1.437  H31 A1A16 72 
# 
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 
A1A16 C38 N37 SING Y N 1  
A1A16 C38 C39 DOUB Y N 2  
A1A16 N37 C36 DOUB Y N 3  
A1A16 C39 N35 SING Y N 4  
A1A16 C36 N35 SING Y N 5  
A1A16 N35 C34 SING N N 6  
A1A16 C34 C33 SING N N 7  
A1A16 F31 C28 SING N N 8  
A1A16 C25 C24 SING N N 9  
A1A16 C32 C33 DOUB Y N 10 
A1A16 C32 C20 SING Y N 11 
A1A16 C33 C40 SING Y N 12 
A1A16 F29 C28 SING N N 13 
A1A16 C28 C27 SING N N 14 
A1A16 C28 F30 SING N N 15 
A1A16 N26 C27 DOUB Y N 16 
A1A16 N26 N23 SING Y N 17 
A1A16 C27 C21 SING Y N 18 
A1A16 N23 C24 SING N N 19 
A1A16 N23 C22 SING Y N 20 
A1A16 C21 C22 DOUB Y N 21 
A1A16 C21 C20 SING N N 22 
A1A16 C20 C19 DOUB Y N 23 
A1A16 C40 C18 DOUB Y N 24 
A1A16 C19 C18 SING Y N 25 
A1A16 C18 C17 SING N N 26 
A1A16 C17 O41 DOUB N N 27 
A1A16 C17 N16 SING N N 28 
A1A16 N16 C4  SING N N 29 
A1A16 O15 C5  DOUB N N 30 
A1A16 C14 C13 DOUB Y N 31 
A1A16 C14 C10 SING Y N 32 
A1A16 C13 S12 SING Y N 33 
A1A16 C5  C4  SING N N 34 
A1A16 C5  N6  SING N N 35 
A1A16 C10 C9  SING N N 36 
A1A16 C10 C11 DOUB Y N 37 
A1A16 C9  N6  SING N N 38 
A1A16 C4  C3  SING N N 39 
A1A16 S12 C11 SING Y N 40 
A1A16 N6  C7  SING N N 41 
A1A16 C11 C8  SING N N 42 
A1A16 C8  C7  SING N N 43 
A1A16 C3  C2  SING N N 44 
A1A16 C2  C1  SING N N 45 
A1A16 C4  H1  SING N N 46 
A1A16 C7  H2  SING N N 47 
A1A16 C7  H3  SING N N 48 
A1A16 C8  H4  SING N N 49 
A1A16 C8  H5  SING N N 50 
A1A16 C13 H6  SING N N 51 
A1A16 C22 H7  SING N N 52 
A1A16 C24 H8  SING N N 53 
A1A16 C24 H9  SING N N 54 
A1A16 C1  H10 SING N N 55 
A1A16 C1  H11 SING N N 56 
A1A16 C1  H12 SING N N 57 
A1A16 C2  H13 SING N N 58 
A1A16 C2  H14 SING N N 59 
A1A16 C3  H15 SING N N 60 
A1A16 C3  H16 SING N N 61 
A1A16 C9  H17 SING N N 62 
A1A16 C9  H18 SING N N 63 
A1A16 C14 H19 SING N N 64 
A1A16 N16 H20 SING N N 65 
A1A16 C19 H21 SING N N 66 
A1A16 C25 H22 SING N N 67 
A1A16 C25 H23 SING N N 68 
A1A16 C25 H24 SING N N 69 
A1A16 C32 H25 SING N N 70 
A1A16 C34 H26 SING N N 71 
A1A16 C34 H27 SING N N 72 
A1A16 C36 H28 SING N N 73 
A1A16 C38 H29 SING N N 74 
A1A16 C39 H30 SING N N 75 
A1A16 C40 H31 SING N N 76 
# 
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 
A1A16 SMILES           ACDLabs              12.01 "FC(F)(F)c1nn(CC)cc1c1cc(cc(Cn2ccnc2)c1)C(=O)NC(CCC)C(=O)N1CCc2sccc2C1"                                                                                                                                                  
A1A16 InChI            InChI                1.06  "InChI=1S/C29H31F3N6O2S/c1-3-5-24(28(40)37-9-6-25-20(16-37)7-11-41-25)34-27(39)22-13-19(15-36-10-8-33-18-36)12-21(14-22)23-17-38(4-2)35-26(23)29(30,31)32/h7-8,10-14,17-18,24H,3-6,9,15-16H2,1-2H3,(H,34,39)/t24-/m0/s1" 
A1A16 InChIKey         InChI                1.06  UFKFTBGGMLIIME-DEOSSOPVSA-N                                                                                                                                                                                              
A1A16 SMILES_CANONICAL CACTVS               3.385 "CCC[C@H](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4"                                                                                                                                              
A1A16 SMILES           CACTVS               3.385 "CCC[CH](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4"                                                                                                                                               
A1A16 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H](C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(nc4C(F)(F)F)CC)Cn5ccnc5"                                                                                                                                           
A1A16 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC(C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(nc4C(F)(F)F)CC)Cn5ccnc5"                                                                                                                                                
# 
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 
A1A16 "SYSTEMATIC NAME" ACDLabs              12.01 "(3P)-N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(1H-imidazol-1-yl)methyl]benzamide"       
A1A16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)-1-oxidanylidene-pentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(imidazol-1-ylmethyl)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 
A1A16 "Create component" 2024-08-15 RCSB 
A1A16 "Initial release"  2025-02-19 RCSB 
# 
