data_A1D60
# 
_chem_comp.id                                    A1D60 
_chem_comp.name                                  "4-[[2,6-bis(fluoranyl)-3-(oxan-4-yl)phenyl]carbonylamino]-~{N}-(1-ethylsulfonylpiperidin-4-yl)-1~{H}-pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 F2 N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-22 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        525.569 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D60 
_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        8YQE 
_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 
A1D60 C11 C1  C 0 1 N N N N N N -15.230 -7.793  -13.145 3.026  -2.106 0.036  C11 A1D60 1  
A1D60 O12 O1  O 0 1 N N N N N N -15.568 -7.541  -14.288 3.476  -3.106 0.561  O12 A1D60 2  
A1D60 C13 C2  C 0 1 Y N N N N N -15.866 -7.056  -11.986 3.940  -1.115 -0.564 C13 A1D60 3  
A1D60 C14 C3  C 0 1 Y N N N N N -15.022 -6.355  -11.054 4.436  -0.058 0.208  C14 A1D60 4  
A1D60 C15 C4  C 0 1 Y N N N N N -15.539 -5.662  -9.912  5.291  0.866  -0.361 C15 A1D60 5  
A1D60 C16 C5  C 0 1 Y N N N N N -16.950 -5.709  -9.743  5.656  0.750  -1.690 C16 A1D60 6  
A1D60 C18 C6  C 0 1 Y N N N N N -17.271 -7.086  -11.757 4.319  -1.228 -1.906 C18 A1D60 7  
A1D60 C21 C7  C 0 1 N N N N N N -14.491 -4.905  -8.954  5.826  2.005  0.468  C21 A1D60 8  
A1D60 C17 C8  C 0 1 Y N N N N N -17.836 -6.403  -10.629 5.170  -0.291 -2.461 C17 A1D60 9  
A1D60 C22 C9  C 0 1 N N N N N N -9.547  -11.990 -10.005 -3.754 0.347  0.680  C22 A1D60 10 
A1D60 C02 C10 C 0 1 Y N N N N N -12.415 -10.326 -13.504 -0.560 -2.794 0.609  C02 A1D60 11 
A1D60 C03 C11 C 0 1 Y N N N N N -13.564 -9.520  -13.787 0.830  -2.844 0.563  C03 A1D60 12 
A1D60 C04 C12 C 0 1 Y N N N N N -13.807 -9.670  -15.161 1.176  -4.042 1.209  C04 A1D60 13 
A1D60 C06 C13 C 0 1 N N N N N N -11.739 -10.395 -12.181 -1.423 -1.740 0.069  C06 A1D60 14 
A1D60 C10 C14 C 0 1 N N N N N N -9.468  -10.843 -10.994 -3.624 -0.780 -0.346 C10 A1D60 15 
A1D60 C23 C15 C 0 1 N N N N N N -8.232  -12.003 -9.199  -4.628 1.463  0.099  C23 A1D60 16 
A1D60 C25 C16 C 0 1 N N N N N N -8.644  -9.466  -9.031  -5.896 -0.263 -1.245 C25 A1D60 17 
A1D60 C26 C17 C 0 1 N N N N N N -9.472  -9.471  -10.297 -5.008 -1.359 -0.649 C26 A1D60 18 
A1D60 C27 C18 C 0 1 N N N N N N -14.178 -5.688  -7.646  5.405  3.338  -0.159 C27 A1D60 19 
A1D60 C28 C19 C 0 1 N N N N N N -13.352 -4.866  -6.615  6.019  4.487  0.644  C28 A1D60 20 
A1D60 C30 C20 C 0 1 N N N N N N -14.040 -2.810  -7.527  7.894  3.137  1.287  C30 A1D60 21 
A1D60 C31 C21 C 0 1 N N N N N N -14.943 -3.451  -8.594  7.356  1.933  0.510  C31 A1D60 22 
A1D60 C34 C22 C 0 1 N N N N N N -7.287  -10.138 -6.086  -7.769 2.784  -1.014 C34 A1D60 23 
A1D60 C35 C23 C 0 1 N N N N N N -6.265  -10.134 -4.931  -9.090 3.449  -0.622 C35 A1D60 24 
A1D60 F19 F1  F 0 1 N N N N N N -13.741 -6.356  -11.243 4.080  0.058  1.506  F19 A1D60 25 
A1D60 F20 F2  F 0 1 N N N N N N -17.988 -7.729  -12.614 3.849  -2.247 -2.658 F20 A1D60 26 
A1D60 N01 N1  N 0 1 Y N N N N N -11.949 -10.873 -14.654 -0.959 -3.935 1.257  N01 A1D60 27 
A1D60 N05 N2  N 0 1 Y N N N N N -12.802 -10.494 -15.627 0.071  -4.626 1.591  N05 A1D60 28 
A1D60 N07 N3  N 0 1 N N N N N N -14.278 -8.770  -12.901 1.694  -1.906 -0.004 N07 A1D60 29 
A1D60 N09 N4  N 0 1 N N N N N N -10.444 -10.819 -12.083 -2.761 -1.835 0.193  N09 A1D60 30 
A1D60 N24 N5  N 0 1 N N N N N N -7.658  -10.586 -8.869  -5.910 0.885  -0.329 N24 A1D60 31 
A1D60 O08 O2  O 0 1 N N N N N N -12.351 -10.010 -11.169 -0.931 -0.778 -0.491 O08 A1D60 32 
A1D60 O29 O3  O 0 1 N N N N N N -13.978 -3.635  -6.389  7.441  4.343  0.669  O29 A1D60 33 
A1D60 O33 O4  O 0 1 N N N N N N -5.741  -9.183  -8.037  -7.013 2.118  1.456  O33 A1D60 34 
A1D60 O36 O5  O 0 1 N N N N N N -5.655  -11.523 -7.627  -8.254 0.429  0.141  O36 A1D60 35 
A1D60 S32 S1  S 0 1 N N N N N N -6.479  -10.365 -7.698  -7.342 1.517  0.211  S32 A1D60 36 
A1D60 H1  H1  H 0 1 N N N N N N -17.379 -5.191  -8.898  6.325  1.476  -2.129 H1  A1D60 37 
A1D60 H2  H2  H 0 1 N N N N N N -13.550 -4.822  -9.518  5.431  1.936  1.481  H2  A1D60 38 
A1D60 H3  H3  H 0 1 N N N N N N -18.901 -6.412  -10.452 5.464  -0.377 -3.496 H3  A1D60 39 
A1D60 H4  H4  H 0 1 N N N N N N -10.401 -11.843 -9.327  -4.215 -0.040 1.589  H4  A1D60 40 
A1D60 H5  H5  H 0 1 N N N N N N -9.666  -12.942 -10.543 -2.766 0.743  0.914  H5  A1D60 41 
A1D60 H6  H6  H 0 1 N N N N N N -14.611 -9.233  -15.734 2.178  -4.415 1.362  H6  A1D60 42 
A1D60 H7  H7  H 0 1 N N N N N N -8.479  -10.927 -11.468 -3.186 -0.387 -1.264 H7  A1D60 43 
A1D60 H8  H8  H 0 1 N N N N N N -8.416  -12.528 -8.250  -4.806 2.222  0.861  H8  A1D60 44 
A1D60 H9  H9  H 0 1 N N N N N N -7.478  -12.552 -9.782  -4.126 1.912  -0.758 H9  A1D60 45 
A1D60 H10 H10 H 0 1 N N N N N N -8.083  -8.520  -9.003  -5.497 0.046  -2.212 H10 A1D60 46 
A1D60 H11 H11 H 0 1 N N N N N N -9.338  -9.506  -8.178  -6.911 -0.641 -1.373 H11 A1D60 47 
A1D60 H12 H12 H 0 1 N N N N N N -9.063  -8.721  -10.990 -4.912 -2.178 -1.363 H12 A1D60 48 
A1D60 H13 H13 H 0 1 N N N N N N -10.509 -9.207  -10.042 -5.457 -1.730 0.272  H13 A1D60 49 
A1D60 H14 H14 H 0 1 N N N N N N -15.130 -5.979  -7.178  5.759  3.384  -1.189 H14 A1D60 50 
A1D60 H15 H15 H 0 1 N N N N N N -13.608 -6.591  -7.909  4.319  3.421  -0.142 H15 A1D60 51 
A1D60 H16 H16 H 0 1 N N N N N N -13.288 -5.424  -5.669  5.758  5.437  0.178  H16 A1D60 52 
A1D60 H17 H17 H 0 1 N N N N N N -12.339 -4.695  -7.009  5.634  4.465  1.664  H17 A1D60 53 
A1D60 H18 H18 H 0 1 N N N N N N -13.028 -2.679  -7.937  7.533  3.097  2.315  H18 A1D60 54 
A1D60 H19 H19 H 0 1 N N N N N N -14.450 -1.829  -7.244  8.984  3.114  1.284  H19 A1D60 55 
A1D60 H20 H20 H 0 1 N N N N N N -14.909 -2.834  -9.504  7.664  1.012  1.005  H20 A1D60 56 
A1D60 H21 H21 H 0 1 N N N N N N -15.974 -3.485  -8.212  7.749  1.951  -0.507 H21 A1D60 57 
A1D60 H22 H22 H 0 1 N N N N N N -7.825  -9.179  -6.089  -7.873 2.321  -1.995 H22 A1D60 58 
A1D60 H23 H23 H 0 1 N N N N N N -8.002  -10.959 -5.927  -6.980 3.536  -1.049 H23 A1D60 59 
A1D60 H24 H24 H 0 1 N N N N N N -6.792  -9.995  -3.975  -9.346 4.211  -1.358 H24 A1D60 60 
A1D60 H25 H25 H 0 1 N N N N N N -5.725  -11.092 -4.916  -9.878 2.697  -0.587 H25 A1D60 61 
A1D60 H26 H26 H 0 1 N N N N N N -5.549  -9.312  -5.078  -8.986 3.913  0.359  H26 A1D60 62 
A1D60 H27 H27 H 0 1 N N N N N N -11.135 -11.444 -14.759 -1.879 -4.182 1.439  H27 A1D60 63 
A1D60 H28 H28 H 0 1 N N N N N N -14.088 -8.951  -11.936 1.336  -1.110 -0.427 H28 A1D60 64 
A1D60 H29 H29 H 0 1 N N N N N N -10.087 -11.193 -12.939 -3.154 -2.601 0.640  H29 A1D60 65 
# 
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 
A1D60 N05 C04 DOUB Y N 1  
A1D60 N05 N01 SING Y N 2  
A1D60 C04 C03 SING Y N 3  
A1D60 N01 C02 SING Y N 4  
A1D60 O12 C11 DOUB N N 5  
A1D60 C03 C02 DOUB Y N 6  
A1D60 C03 N07 SING N N 7  
A1D60 C02 C06 SING N N 8  
A1D60 C11 N07 SING N N 9  
A1D60 C11 C13 SING N N 10 
A1D60 F20 C18 SING N N 11 
A1D60 C06 N09 SING N N 12 
A1D60 C06 O08 DOUB N N 13 
A1D60 N09 C10 SING N N 14 
A1D60 C13 C18 DOUB Y N 15 
A1D60 C13 C14 SING Y N 16 
A1D60 C18 C17 SING Y N 17 
A1D60 F19 C14 SING N N 18 
A1D60 C14 C15 DOUB Y N 19 
A1D60 C10 C26 SING N N 20 
A1D60 C10 C22 SING N N 21 
A1D60 C17 C16 DOUB Y N 22 
A1D60 C26 C25 SING N N 23 
A1D60 C22 C23 SING N N 24 
A1D60 C15 C16 SING Y N 25 
A1D60 C15 C21 SING N N 26 
A1D60 C23 N24 SING N N 27 
A1D60 C25 N24 SING N N 28 
A1D60 C21 C31 SING N N 29 
A1D60 C21 C27 SING N N 30 
A1D60 N24 S32 SING N N 31 
A1D60 C31 C30 SING N N 32 
A1D60 O33 S32 DOUB N N 33 
A1D60 S32 O36 DOUB N N 34 
A1D60 S32 C34 SING N N 35 
A1D60 C27 C28 SING N N 36 
A1D60 C30 O29 SING N N 37 
A1D60 C28 O29 SING N N 38 
A1D60 C34 C35 SING N N 39 
A1D60 C16 H1  SING N N 40 
A1D60 C21 H2  SING N N 41 
A1D60 C17 H3  SING N N 42 
A1D60 C22 H4  SING N N 43 
A1D60 C22 H5  SING N N 44 
A1D60 C04 H6  SING N N 45 
A1D60 C10 H7  SING N N 46 
A1D60 C23 H8  SING N N 47 
A1D60 C23 H9  SING N N 48 
A1D60 C25 H10 SING N N 49 
A1D60 C25 H11 SING N N 50 
A1D60 C26 H12 SING N N 51 
A1D60 C26 H13 SING N N 52 
A1D60 C27 H14 SING N N 53 
A1D60 C27 H15 SING N N 54 
A1D60 C28 H16 SING N N 55 
A1D60 C28 H17 SING N N 56 
A1D60 C30 H18 SING N N 57 
A1D60 C30 H19 SING N N 58 
A1D60 C31 H20 SING N N 59 
A1D60 C31 H21 SING N N 60 
A1D60 C34 H22 SING N N 61 
A1D60 C34 H23 SING N N 62 
A1D60 C35 H24 SING N N 63 
A1D60 C35 H25 SING N N 64 
A1D60 C35 H26 SING N N 65 
A1D60 N01 H27 SING N N 66 
A1D60 N07 H28 SING N N 67 
A1D60 N09 H29 SING N N 68 
# 
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 
A1D60 InChI            InChI                1.06  "InChI=1S/C23H29F2N5O5S/c1-2-36(33,34)30-9-5-15(6-10-30)27-23(32)21-18(13-26-29-21)28-22(31)19-17(24)4-3-16(20(19)25)14-7-11-35-12-8-14/h3-4,13-15H,2,5-12H2,1H3,(H,26,29)(H,27,32)(H,28,31)" 
A1D60 InChIKey         InChI                1.06  QAODBGDDFAAGSN-UHFFFAOYSA-N                                                                                                                                                                   
A1D60 SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2[nH]ncc2NC(=O)c3c(F)ccc(C4CCOCC4)c3F"                                                                                                                         
A1D60 SMILES           CACTVS               3.385 "CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2[nH]ncc2NC(=O)c3c(F)ccc(C4CCOCC4)c3F"                                                                                                                         
A1D60 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)N1CCC(CC1)NC(=O)c2c(cn[nH]2)NC(=O)c3c(ccc(c3F)C4CCOCC4)F"                                                                                                                         
A1D60 SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)N1CCC(CC1)NC(=O)c2c(cn[nH]2)NC(=O)c3c(ccc(c3F)C4CCOCC4)F"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1D60 
_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        "4-[[2,6-bis(fluoranyl)-3-(oxan-4-yl)phenyl]carbonylamino]-~{N}-(1-ethylsulfonylpiperidin-4-yl)-1~{H}-pyrazole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D60 "Create component" 2024-03-22 PDBC 
A1D60 "Initial release"  2025-09-24 RCSB 
# 
