data_A1D6Z
# 
_chem_comp.id                                    A1D6Z 
_chem_comp.name                                  "methyl 3-[4-[3-[[3-[(1-ethylsulfonylpiperidin-4-yl)carbamoyl]-1~{H}-pyrazol-4-yl]carbamoyl]-2,4-bis(fluoranyl)phenyl]piperidin-1-yl]-3-oxidanylidene-propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H34 F2 N6 O7 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                        624.657 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6Z 
_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        8YPW 
_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 
A1D6Z C01 C1  C 0 1 N N N N N N 31.468 8.295  66.457 -5.727  -0.369 0.708  C01 A1D6Z 1  
A1D6Z C02 C2  C 0 1 N N N N N N 32.089 9.633  66.260 -6.153  -1.826 0.914  C02 A1D6Z 2  
A1D6Z C04 C3  C 0 1 N N N N N N 31.710 9.547  63.881 -6.805  -1.956 -1.525 C04 A1D6Z 3  
A1D6Z C05 C4  C 0 1 N N N N N N 31.031 8.211  64.068 -6.371  -0.496 -1.704 C05 A1D6Z 4  
A1D6Z C06 C5  C 0 1 N N N N N N 30.366 8.046  65.436 -5.234  -0.184 -0.729 C06 A1D6Z 5  
A1D6Z C08 C6  C 0 1 N N N N N N 28.520 6.569  65.028 -3.542  1.563  -0.578 C08 A1D6Z 6  
A1D6Z C10 C7  C 0 1 Y N N N N N 27.901 5.249  64.984 -3.099  2.957  -0.770 C10 A1D6Z 7  
A1D6Z C11 C8  C 0 1 Y N N N N N 26.769 4.863  64.236 -1.817  3.484  -0.465 C11 A1D6Z 8  
A1D6Z C12 C9  C 0 1 Y N N N N N 26.602 3.488  64.468 -1.877  4.799  -0.807 C12 A1D6Z 9  
A1D6Z C16 C10 C 0 1 N N N N N N 25.075 5.466  62.507 0.436   3.446  0.306  C16 A1D6Z 10 
A1D6Z C17 C11 C 0 1 Y N N N N N 24.489 6.580  61.757 1.589   2.722  0.873  C17 A1D6Z 11 
A1D6Z C19 C12 C 0 1 Y N N N N N 23.146 6.861  61.787 1.762   2.650  2.260  C19 A1D6Z 12 
A1D6Z C20 C13 C 0 1 Y N N N N N 22.610 7.962  61.087 2.845   1.969  2.783  C20 A1D6Z 13 
A1D6Z C21 C14 C 0 1 Y N N N N N 23.458 8.788  60.341 3.756   1.359  1.939  C21 A1D6Z 14 
A1D6Z C22 C15 C 0 1 Y N N N N N 24.838 8.577  60.295 3.593   1.426  0.568  C22 A1D6Z 15 
A1D6Z C23 C16 C 0 1 Y N N N N N 25.276 7.461  60.998 2.513   2.098  0.028  C23 A1D6Z 16 
A1D6Z C26 C17 C 0 1 N N N N N N 25.763 9.432  59.487 4.593   0.758  -0.341 C26 A1D6Z 17 
A1D6Z C27 C18 C 0 1 N N N N N N 25.454 9.222  57.993 5.980   1.360  -0.103 C27 A1D6Z 18 
A1D6Z C28 C19 C 0 1 N N N N N N 26.218 10.113 57.047 6.987   0.703  -1.053 C28 A1D6Z 19 
A1D6Z C30 C20 C 0 1 N N N N N N 26.597 11.795 58.678 5.621   -1.424 -0.992 C30 A1D6Z 20 
A1D6Z C31 C21 C 0 1 N N N N N N 25.807 10.974 59.763 4.630   -0.743 -0.044 C31 A1D6Z 21 
A1D6Z C32 C22 C 0 1 N N N N N N 25.208 12.348 56.648 8.039   -1.462 -0.610 C32 A1D6Z 22 
A1D6Z C34 C23 C 0 1 N N N N N N 24.966 13.807 57.019 7.958   -2.956 -0.430 C34 A1D6Z 23 
A1D6Z C35 C24 C 0 1 N N N N N N 26.156 14.631 56.503 9.333   -3.503 -0.146 C35 A1D6Z 24 
A1D6Z C38 C25 C 0 1 N N N N N N 27.731 14.849 54.702 10.855  -5.277 0.320  C38 A1D6Z 25 
A1D6Z C40 C26 C 0 1 N N N N N N 33.101 12.372 64.412 -8.337  -4.609 0.335  C40 A1D6Z 26 
A1D6Z C41 C27 C 0 1 N N N N N N 34.073 13.539 64.517 -9.636  -5.319 0.720  C41 A1D6Z 27 
A1D6Z F24 F1  F 0 1 N N N N N N 26.583 7.217  60.956 2.356   2.162  -1.313 F24 A1D6Z 28 
A1D6Z F25 F2  F 0 1 N N N N N N 22.364 6.051  62.496 0.873   3.245  3.085  F25 A1D6Z 29 
A1D6Z N03 N1  N 0 1 N N N N N N 32.711 9.777  64.923 -7.143  -2.179 -0.113 N03 A1D6Z 30 
A1D6Z N07 N2  N 0 1 N N N N N N 29.764 6.756  65.503 -4.794  1.201  -0.919 N07 A1D6Z 31 
A1D6Z N13 N3  N 0 1 Y N N N N N 27.643 3.120  65.332 -3.127  5.030  -1.286 N13 A1D6Z 32 
A1D6Z N14 N4  N 0 1 Y N N N N N 28.439 4.187  65.646 -3.818  3.947  -1.261 N14 A1D6Z 33 
A1D6Z N15 N5  N 0 1 N N N N N N 26.047 5.741  63.442 -0.721  2.796  0.074  N15 A1D6Z 34 
A1D6Z N29 N6  N 0 1 N N N N N N 25.987 11.508 57.405 6.924   -0.754 -0.875 N29 A1D6Z 35 
A1D6Z O09 O1  O 0 1 N N N N N N 27.876 7.548  64.559 -2.777  0.741  -0.112 O09 A1D6Z 36 
A1D6Z O18 O2  O 0 1 N N N N N N 24.705 4.328  62.298 0.530   4.631  0.047  O18 A1D6Z 37 
A1D6Z O33 O3  O 0 1 N N N N N N 24.730 11.903 55.608 9.108   -0.897 -0.516 O33 A1D6Z 38 
A1D6Z O36 O4  O 0 1 N N N N N N 26.765 15.528 57.057 10.281  -2.757 -0.094 O36 A1D6Z 39 
A1D6Z O37 O5  O 0 1 N N N N N N 26.556 14.249 55.245 9.503   -4.820 0.051  O37 A1D6Z 40 
A1D6Z O42 O6  O 0 1 N N N N N N 34.618 10.867 65.833 -9.473  -2.457 -0.758 O42 A1D6Z 41 
A1D6Z O43 O7  O 0 1 N N N N N N 34.441 10.431 63.417 -8.835  -2.330 1.629  O43 A1D6Z 42 
A1D6Z S39 S1  S 0 1 N N N N N N 33.846 10.824 64.656 -8.611  -2.816 0.313  S39 A1D6Z 43 
A1D6Z H1  H1  H 0 1 N N N N N N 31.039 8.244  67.469 -6.578  0.288  0.888  H1  A1D6Z 44 
A1D6Z H2  H2  H 0 1 N N N N N N 32.241 7.520  66.347 -4.924  -0.123 1.403  H2  A1D6Z 45 
A1D6Z H3  H3  H 0 1 N N N N N N 32.864 9.779  67.027 -5.284  -2.477 0.824  H3  A1D6Z 46 
A1D6Z H4  H4  H 0 1 N N N N N N 31.312 10.403 66.372 -6.595  -1.941 1.904  H4  A1D6Z 47 
A1D6Z H5  H5  H 0 1 N N N N N N 32.203 9.565  62.898 -7.678  -2.156 -2.146 H5  A1D6Z 48 
A1D6Z H6  H6  H 0 1 N N N N N N 30.954 10.344 63.927 -5.989  -2.618 -1.815 H6  A1D6Z 49 
A1D6Z H7  H7  H 0 1 N N N N N N 30.260 8.102  63.291 -6.026  -0.342 -2.727 H7  A1D6Z 50 
A1D6Z H8  H8  H 0 1 N N N N N N 31.785 7.419  63.950 -7.215  0.162  -1.502 H8  A1D6Z 51 
A1D6Z H9  H9  H 0 1 N N N N N N 29.598 8.826  65.549 -4.399  -0.859 -0.916 H9  A1D6Z 52 
A1D6Z H10 H10 H 0 1 N N N N N N 25.832 2.847  64.065 -1.081  5.523  -0.715 H10 A1D6Z 53 
A1D6Z H11 H11 H 0 1 N N N N N N 21.550 8.166  61.127 2.980   1.913  3.852  H11 A1D6Z 54 
A1D6Z H12 H12 H 0 1 N N N N N N 23.034 9.611  59.785 4.600   0.828  2.355  H12 A1D6Z 55 
A1D6Z H13 H13 H 0 1 N N N N N N 26.783 9.057  59.655 4.302   0.915  -1.379 H13 A1D6Z 56 
A1D6Z H14 H14 H 0 1 N N N N N N 24.380 9.404  57.839 5.948   2.433  -0.293 H14 A1D6Z 57 
A1D6Z H15 H15 H 0 1 N N N N N N 25.689 8.177  57.741 6.282   1.182  0.929  H15 A1D6Z 58 
A1D6Z H16 H16 H 0 1 N N N N N N 25.874 9.936  56.017 6.737   0.957  -2.083 H16 A1D6Z 59 
A1D6Z H17 H17 H 0 1 N N N N N N 27.293 9.889  57.118 7.992   1.057  -0.821 H17 A1D6Z 60 
A1D6Z H18 H18 H 0 1 N N N N N N 27.654 11.489 58.668 5.725   -2.474 -0.720 H18 A1D6Z 61 
A1D6Z H19 H19 H 0 1 N N N N N N 26.529 12.871 58.895 5.259   -1.346 -2.017 H19 A1D6Z 62 
A1D6Z H20 H20 H 0 1 N N N N N N 26.288 11.137 60.739 4.945   -0.902 0.988  H20 A1D6Z 63 
A1D6Z H21 H21 H 0 1 N N N N N N 24.774 11.349 59.796 3.636   -1.167 -0.190 H21 A1D6Z 64 
A1D6Z H22 H22 H 0 1 N N N N N N 24.889 13.907 58.112 7.295   -3.186 0.404  H22 A1D6Z 65 
A1D6Z H23 H23 H 0 1 N N N N N N 24.036 14.162 56.552 7.567   -3.411 -1.341 H23 A1D6Z 66 
A1D6Z H24 H24 H 0 1 N N N N N N 27.919 14.444 53.697 11.500  -5.020 -0.521 H24 A1D6Z 67 
A1D6Z H25 H25 H 0 1 N N N N N N 27.590 15.938 54.638 11.228  -4.795 1.224  H25 A1D6Z 68 
A1D6Z H26 H26 H 0 1 N N N N N N 28.590 14.628 55.353 10.853  -6.358 0.459  H26 A1D6Z 69 
A1D6Z H27 H27 H 0 1 N N N N N N 32.316 12.504 65.171 -7.562  -4.850 1.063  H27 A1D6Z 70 
A1D6Z H28 H28 H 0 1 N N N N N N 32.648 12.386 63.410 -8.021  -4.941 -0.654 H28 A1D6Z 71 
A1D6Z H29 H29 H 0 1 N N N N N N 33.533 14.483 64.352 -9.472  -6.397 0.733  H29 A1D6Z 72 
A1D6Z H30 H30 H 0 1 N N N N N N 34.529 13.548 65.518 -9.952  -4.988 1.709  H30 A1D6Z 73 
A1D6Z H31 H31 H 0 1 N N N N N N 34.860 13.430 63.757 -10.411 -5.079 -0.008 H31 A1D6Z 74 
A1D6Z H32 H32 H 0 1 N N N N N N 30.267 5.990  65.903 -5.405  1.857  -1.291 H32 A1D6Z 75 
A1D6Z H33 H33 H 0 1 N N N N N N 27.786 2.192  65.676 -3.449  5.887  -1.605 H33 A1D6Z 76 
A1D6Z H34 H34 H 0 1 N N N N N N 26.263 6.710  63.566 -0.796  1.851  0.281  H34 A1D6Z 77 
# 
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 
A1D6Z C38 O37 SING N N 1  
A1D6Z O37 C35 SING N N 2  
A1D6Z O33 C32 DOUB N N 3  
A1D6Z C35 C34 SING N N 4  
A1D6Z C35 O36 DOUB N N 5  
A1D6Z C32 C34 SING N N 6  
A1D6Z C32 N29 SING N N 7  
A1D6Z C28 N29 SING N N 8  
A1D6Z C28 C27 SING N N 9  
A1D6Z N29 C30 SING N N 10 
A1D6Z C27 C26 SING N N 11 
A1D6Z C30 C31 SING N N 12 
A1D6Z C26 C31 SING N N 13 
A1D6Z C26 C22 SING N N 14 
A1D6Z C22 C21 DOUB Y N 15 
A1D6Z C22 C23 SING Y N 16 
A1D6Z C21 C20 SING Y N 17 
A1D6Z F24 C23 SING N N 18 
A1D6Z C23 C17 DOUB Y N 19 
A1D6Z C20 C19 DOUB Y N 20 
A1D6Z C17 C19 SING Y N 21 
A1D6Z C17 C16 SING N N 22 
A1D6Z C19 F25 SING N N 23 
A1D6Z O18 C16 DOUB N N 24 
A1D6Z C16 N15 SING N N 25 
A1D6Z O43 S39 DOUB N N 26 
A1D6Z N15 C11 SING N N 27 
A1D6Z C04 C05 SING N N 28 
A1D6Z C04 N03 SING N N 29 
A1D6Z C05 C06 SING N N 30 
A1D6Z C11 C12 DOUB Y N 31 
A1D6Z C11 C10 SING Y N 32 
A1D6Z C40 C41 SING N N 33 
A1D6Z C40 S39 SING N N 34 
A1D6Z C12 N13 SING Y N 35 
A1D6Z O09 C08 DOUB N N 36 
A1D6Z S39 N03 SING N N 37 
A1D6Z S39 O42 DOUB N N 38 
A1D6Z N03 C02 SING N N 39 
A1D6Z C10 C08 SING N N 40 
A1D6Z C10 N14 DOUB Y N 41 
A1D6Z C08 N07 SING N N 42 
A1D6Z N13 N14 SING Y N 43 
A1D6Z C06 N07 SING N N 44 
A1D6Z C06 C01 SING N N 45 
A1D6Z C02 C01 SING N N 46 
A1D6Z C01 H1  SING N N 47 
A1D6Z C01 H2  SING N N 48 
A1D6Z C02 H3  SING N N 49 
A1D6Z C02 H4  SING N N 50 
A1D6Z C04 H5  SING N N 51 
A1D6Z C04 H6  SING N N 52 
A1D6Z C05 H7  SING N N 53 
A1D6Z C05 H8  SING N N 54 
A1D6Z C06 H9  SING N N 55 
A1D6Z C12 H10 SING N N 56 
A1D6Z C20 H11 SING N N 57 
A1D6Z C21 H12 SING N N 58 
A1D6Z C26 H13 SING N N 59 
A1D6Z C27 H14 SING N N 60 
A1D6Z C27 H15 SING N N 61 
A1D6Z C28 H16 SING N N 62 
A1D6Z C28 H17 SING N N 63 
A1D6Z C30 H18 SING N N 64 
A1D6Z C30 H19 SING N N 65 
A1D6Z C31 H20 SING N N 66 
A1D6Z C31 H21 SING N N 67 
A1D6Z C34 H22 SING N N 68 
A1D6Z C34 H23 SING N N 69 
A1D6Z C38 H24 SING N N 70 
A1D6Z C38 H25 SING N N 71 
A1D6Z C38 H26 SING N N 72 
A1D6Z C40 H27 SING N N 73 
A1D6Z C40 H28 SING N N 74 
A1D6Z C41 H29 SING N N 75 
A1D6Z C41 H30 SING N N 76 
A1D6Z C41 H31 SING N N 77 
A1D6Z N07 H32 SING N N 78 
A1D6Z N13 H33 SING N N 79 
A1D6Z N15 H34 SING N N 80 
# 
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 
A1D6Z InChI            InChI                1.06  "InChI=1S/C27H34F2N6O7S/c1-3-43(40,41)35-12-8-17(9-13-35)31-27(39)25-20(15-30-33-25)32-26(38)23-19(28)5-4-18(24(23)29)16-6-10-34(11-7-16)21(36)14-22(37)42-2/h4-5,15-17H,3,6-14H2,1-2H3,(H,30,33)(H,31,39)(H,32,38)" 
A1D6Z InChIKey         InChI                1.06  OBMZZZLLLARKHX-UHFFFAOYSA-N                                                                                                                                                                                          
A1D6Z SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2n[nH]cc2NC(=O)c3c(F)ccc(C4CCN(CC4)C(=O)CC(=O)OC)c3F"                                                                                                                                 
A1D6Z SMILES           CACTVS               3.385 "CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2n[nH]cc2NC(=O)c3c(F)ccc(C4CCN(CC4)C(=O)CC(=O)OC)c3F"                                                                                                                                 
A1D6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)N1CCC(CC1)NC(=O)c2c(c[nH]n2)NC(=O)c3c(ccc(c3F)C4CCN(CC4)C(=O)CC(=O)OC)F"                                                                                                                                 
A1D6Z SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)N1CCC(CC1)NC(=O)c2c(c[nH]n2)NC(=O)c3c(ccc(c3F)C4CCN(CC4)C(=O)CC(=O)OC)F"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1D6Z 
_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        "methyl 3-[4-[3-[[3-[(1-ethylsulfonylpiperidin-4-yl)carbamoyl]-1~{H}-pyrazol-4-yl]carbamoyl]-2,4-bis(fluoranyl)phenyl]piperidin-1-yl]-3-oxidanylidene-propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6Z "Create component" 2024-03-22 PDBC 
A1D6Z "Initial release"  2025-09-24 RCSB 
# 
