data_A1MAM
# 
_chem_comp.id                                    A1MAM 
_chem_comp.name                                  "(2~{R})-~{N}-[5-(5-cyano-6-propan-2-yloxy-pyridin-3-yl)-1-(trifluoromethyl)pyrazol-3-yl]-1-ethanoyl-4-propan-2-ylsulfonyl-piperazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 F3 N7 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-03 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        571.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MAM 
_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        9VNX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1MAM C1  C1  C 0 1 N N N N N N 0.396  24.972 28.583 -4.042 1.851  -1.690 C1  A1MAM 1  
A1MAM C2  C2  C 0 1 N N R N N N 1.483  26.975 27.391 -3.866 -0.660 -1.430 C2  A1MAM 2  
A1MAM C3  C3  C 0 1 N N N N N N 0.415  26.762 26.298 -4.645 -0.578 -0.111 C3  A1MAM 3  
A1MAM C4  C4  C 0 1 N N N N N N 2.859  26.503 26.882 -2.386 -0.656 -1.144 C4  A1MAM 4  
A1MAM C5  C5  C 0 1 N N N N N N 1.619  26.762 29.794 -4.687 0.342  -3.507 C5  A1MAM 5  
A1MAM C6  C6  C 0 1 N N N N N N 1.332  26.054 31.117 -4.749 -1.035 -4.116 C6  A1MAM 6  
A1MAM N1  N1  N 0 1 N N N N N N 0.074  25.345 26.198 -4.472 0.768  0.454  N1  A1MAM 7  
A1MAM N2  N2  N 0 1 N N N N N N 3.430  27.281 25.953 -1.773 -1.790 -0.752 N2  A1MAM 8  
A1MAM N3  N3  N 0 1 Y N N N N N 6.286  27.492 23.998 1.643  -2.412 0.059  N3  A1MAM 9  
A1MAM O1  O1  O 0 1 N N N N N N 2.286  27.796 29.811 -5.061 1.304  -4.144 O1  A1MAM 10 
A1MAM C7  C7  C 0 1 Y N N N N N 4.671  27.100 25.312 -0.396 -1.787 -0.486 C7  A1MAM 11 
A1MAM C8  C8  C 0 1 Y N N N N N 5.599  26.048 25.539 0.454  -0.679 -0.588 C8  A1MAM 12 
A1MAM C9  C9  C 0 1 Y N N N N N 6.619  26.330 24.676 1.712  -1.086 -0.247 C9  A1MAM 13 
A1MAM C10 C10 C 0 1 N N N N N N 7.039  28.220 22.974 2.761  -3.259 0.485  C10 A1MAM 14 
A1MAM C11 C11 C 0 1 Y N N N N N 7.862  25.596 24.471 2.927  -0.242 -0.214 C11 A1MAM 15 
A1MAM C12 C12 C 0 1 Y N N N N N 8.135  24.844 23.307 4.186  -0.821 -0.042 C12 A1MAM 16 
A1MAM C13 C13 C 0 1 Y N N N N N 9.363  24.163 23.205 5.303  0.019  -0.018 C13 A1MAM 17 
A1MAM C14 C14 C 0 1 Y N N N N N 10.271 24.255 24.273 5.115  1.402  -0.167 C14 A1MAM 18 
A1MAM C15 C15 C 0 1 Y N N N N N 8.840  25.615 25.481 2.830  1.143  -0.360 C15 A1MAM 19 
A1MAM O2  O2  O 0 1 N N N N N N 11.477 23.594 24.189 6.188  2.230  -0.147 O2  A1MAM 20 
A1MAM N   N4  N 0 1 N N N N N N 1.155  26.243 28.637 -4.215 0.505  -2.255 N   A1MAM 21 
A1MAM C   C16 C 0 1 N N N N N N -0.583 24.858 27.407 -4.821 1.933  -0.371 C   A1MAM 22 
A1MAM O   O3  O 0 1 N N N N N N 3.364  25.470 27.328 -1.747 0.368  -1.267 O   A1MAM 23 
A1MAM C16 C17 C 0 1 N N N N N N 9.703  23.370 22.038 6.617  -0.522 0.156  C16 A1MAM 24 
A1MAM C17 C18 C 0 1 N N N N N N 12.385 23.656 25.290 5.931  3.627  -0.303 C17 A1MAM 25 
A1MAM C18 C19 C 0 1 N N N N N N 13.818 23.764 24.755 5.707  4.262  1.071  C18 A1MAM 26 
A1MAM C19 C20 C 0 1 N N N N N N 12.177 22.382 26.127 7.130  4.292  -0.983 C19 A1MAM 27 
A1MAM C20 C21 C 0 1 N N N N N N 0.256  23.095 24.634 -5.374 0.936  3.040  C20 A1MAM 28 
A1MAM C21 C22 C 0 1 N N N N N N 1.781  23.209 24.786 -6.186 -0.326 2.737  C21 A1MAM 29 
A1MAM C22 C23 C 0 1 N N N N N N -0.143 22.433 23.309 -4.958 0.933  4.512  C22 A1MAM 30 
A1MAM F   F1  F 0 1 N N N N N N 8.200  28.638 23.473 2.274  -4.508 0.885  F   A1MAM 31 
A1MAM F1  F2  F 0 1 N N N N N N 7.306  27.418 21.948 3.652  -3.425 -0.580 F1  A1MAM 32 
A1MAM F2  F3  F 0 1 N N N N N N 6.348  29.279 22.555 3.424  -2.651 1.557  F2  A1MAM 33 
A1MAM N4  N5  N 0 1 Y N N N N N 5.073  27.954 24.398 0.313  -2.821 -0.100 N4  A1MAM 34 
A1MAM N5  N6  N 0 1 Y N N N N N 10.012 24.968 25.389 3.903  1.906  -0.328 N5  A1MAM 35 
A1MAM N6  N7  N 0 1 N N N N N N 9.978  22.715 21.127 7.660  -0.952 0.294  N6  A1MAM 36 
A1MAM O3  O4  O 0 1 N N N N N N -1.944 24.662 24.768 -3.097 -0.187 2.220  O3  A1MAM 37 
A1MAM O4  O5  O 0 1 N N N N N N 0.155  25.613 23.658 -3.317 2.266  1.984  O4  A1MAM 38 
A1MAM S   S1  S 0 1 N N N N N N -0.483 24.774 24.685 -3.894 0.968  1.993  S   A1MAM 39 
A1MAM H2  H1  H 0 1 N N N N N N -0.178 24.876 29.517 -2.984 2.035  -1.502 H2  A1MAM 40 
A1MAM H3  H2  H 0 1 N N N N N N 1.118  24.145 28.509 -4.424 2.593  -2.390 H3  A1MAM 41 
A1MAM H4  H3  H 0 1 N N N N N N 1.545  28.051 27.610 -4.134 -1.575 -1.957 H4  A1MAM 42 
A1MAM H5  H4  H 0 1 N N N N N N -0.488 27.336 26.555 -5.703 -0.763 -0.299 H5  A1MAM 43 
A1MAM H6  H5  H 0 1 N N N N N N 0.809  27.110 25.332 -4.260 -1.321 0.588  H6  A1MAM 44 
A1MAM H10 H6  H 0 1 N N N N N N 1.797  26.614 31.942 -5.697 -1.505 -3.854 H10 A1MAM 45 
A1MAM H8  H7  H 0 1 N N N N N N 0.245  26.002 31.277 -4.668 -0.957 -5.200 H8  A1MAM 46 
A1MAM H9  H8  H 0 1 N N N N N N 1.747  25.036 31.085 -3.926 -1.639 -3.733 H9  A1MAM 47 
A1MAM H7  H9  H 0 1 N N N N N N 2.911  28.091 25.681 -2.283 -2.609 -0.654 H7  A1MAM 48 
A1MAM H11 H10 H 0 1 N N N N N N 5.517  25.222 26.230 0.167  0.319  -0.885 H11 A1MAM 49 
A1MAM H12 H11 H 0 1 N N N N N N 7.412  24.792 22.506 4.294  -1.890 0.070  H12 A1MAM 50 
A1MAM H13 H12 H 0 1 N N N N N N 8.637  26.180 26.379 1.859  1.596  -0.498 H13 A1MAM 51 
A1MAM H   H13 H 0 1 N N N N N N -0.876 23.806 27.270 -4.553 2.848  0.156  H   A1MAM 52 
A1MAM H1  H14 H 0 1 N N N N N N -1.478 25.464 27.611 -5.891 1.927  -0.578 H1  A1MAM 53 
A1MAM H14 H15 H 0 1 N N N N N N 12.170 24.534 25.917 5.042  3.767  -0.918 H14 A1MAM 54 
A1MAM H15 H16 H 0 1 N N N N N N 14.522 23.812 25.599 5.512  5.328  0.951  H15 A1MAM 55 
A1MAM H16 H17 H 0 1 N N N N N N 14.046 22.883 24.137 4.854  3.788  1.555  H16 A1MAM 56 
A1MAM H17 H18 H 0 1 N N N N N N 13.914 24.674 24.145 6.597  4.122  1.685  H17 A1MAM 57 
A1MAM H18 H19 H 0 1 N N N N N N 12.861 22.393 26.988 7.290  3.840  -1.962 H18 A1MAM 58 
A1MAM H19 H20 H 0 1 N N N N N N 11.138 22.344 26.485 6.935  5.358  -1.103 H19 A1MAM 59 
A1MAM H20 H21 H 0 1 N N N N N N 12.383 21.498 25.506 8.020  4.152  -0.369 H20 A1MAM 60 
A1MAM H21 H22 H 0 1 N N N N N N -0.168 22.536 25.481 -5.983 1.817  2.836  H21 A1MAM 61 
A1MAM H22 H23 H 0 1 N N N N N N 2.229  22.205 24.756 -6.428 -0.356 1.675  H22 A1MAM 62 
A1MAM H23 H24 H 0 1 N N N N N N 2.187  23.816 23.963 -5.601 -1.206 3.002  H23 A1MAM 63 
A1MAM H24 H25 H 0 1 N N N N N N 2.019  23.688 25.747 -7.108 -0.313 3.319  H24 A1MAM 64 
A1MAM H25 H26 H 0 1 N N N N N N 0.291  21.423 23.258 -4.380 1.831  4.728  H25 A1MAM 65 
A1MAM H26 H27 H 0 1 N N N N N N -1.239 22.365 23.249 -5.848 0.914  5.142  H26 A1MAM 66 
A1MAM H27 H28 H 0 1 N N N N N N 0.233  23.036 22.470 -4.350 0.052  4.716  H27 A1MAM 67 
# 
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 
A1MAM C   C1  SING N N 1  
A1MAM C   N1  SING N N 2  
A1MAM C1  N   SING N N 3  
A1MAM N   C2  SING N N 4  
A1MAM C5  N   SING N N 5  
A1MAM C2  C3  SING N N 6  
A1MAM C4  C2  SING N N 7  
A1MAM C3  N1  SING N N 8  
A1MAM N1  S   SING N N 9  
A1MAM O   C4  DOUB N N 10 
A1MAM N2  C4  SING N N 11 
A1MAM C7  N2  SING N N 12 
A1MAM O1  C5  DOUB N N 13 
A1MAM C6  C5  SING N N 14 
A1MAM C7  C8  SING Y N 15 
A1MAM N4  C7  DOUB Y N 16 
A1MAM C8  C9  DOUB Y N 17 
A1MAM C9  N3  SING Y N 18 
A1MAM C11 C9  SING N N 19 
A1MAM N3  N4  SING Y N 20 
A1MAM C10 N3  SING N N 21 
A1MAM F   C10 SING N N 22 
A1MAM F1  C10 SING N N 23 
A1MAM F2  C10 SING N N 24 
A1MAM C11 C12 DOUB Y N 25 
A1MAM C15 C11 SING Y N 26 
A1MAM C12 C13 SING Y N 27 
A1MAM C13 C14 DOUB Y N 28 
A1MAM C16 C13 SING N N 29 
A1MAM C14 N5  SING Y N 30 
A1MAM O2  C14 SING N N 31 
A1MAM N5  C15 DOUB Y N 32 
A1MAM N6  C16 TRIP N N 33 
A1MAM C17 O2  SING N N 34 
A1MAM C18 C17 SING N N 35 
A1MAM C19 C17 SING N N 36 
A1MAM C20 S   SING N N 37 
A1MAM O3  S   DOUB N N 38 
A1MAM S   O4  DOUB N N 39 
A1MAM C21 C20 SING N N 40 
A1MAM C22 C20 SING N N 41 
A1MAM C1  H2  SING N N 42 
A1MAM C1  H3  SING N N 43 
A1MAM C2  H4  SING N N 44 
A1MAM C3  H5  SING N N 45 
A1MAM C3  H6  SING N N 46 
A1MAM C6  H10 SING N N 47 
A1MAM C6  H8  SING N N 48 
A1MAM C6  H9  SING N N 49 
A1MAM N2  H7  SING N N 50 
A1MAM C8  H11 SING N N 51 
A1MAM C12 H12 SING N N 52 
A1MAM C15 H13 SING N N 53 
A1MAM C   H   SING N N 54 
A1MAM C   H1  SING N N 55 
A1MAM C17 H14 SING N N 56 
A1MAM C18 H15 SING N N 57 
A1MAM C18 H16 SING N N 58 
A1MAM C18 H17 SING N N 59 
A1MAM C19 H18 SING N N 60 
A1MAM C19 H19 SING N N 61 
A1MAM C19 H20 SING N N 62 
A1MAM C20 H21 SING N N 63 
A1MAM C21 H22 SING N N 64 
A1MAM C21 H23 SING N N 65 
A1MAM C21 H24 SING N N 66 
A1MAM C22 H25 SING N N 67 
A1MAM C22 H26 SING N N 68 
A1MAM C22 H27 SING N N 69 
# 
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 
A1MAM InChI            InChI                1.06  "InChI=1S/C23H28F3N7O5S/c1-13(2)38-22-16(10-27)8-17(11-28-22)18-9-20(30-33(18)23(24,25)26)29-21(35)19-12-31(39(36,37)14(3)4)6-7-32(19)15(5)34/h8-9,11,13-14,19H,6-7,12H2,1-5H3,(H,29,30,35)/t19-/m1/s1" 
A1MAM InChIKey         InChI                1.06  MMBYKFKDCXWASK-LJQANCHMSA-N                                                                                                                                                                             
A1MAM SMILES_CANONICAL CACTVS               3.385 "CC(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[C@H]3CN(CCN3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F"                                                                                                                        
A1MAM SMILES           CACTVS               3.385 "CC(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[CH]3CN(CCN3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F"                                                                                                                         
A1MAM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1c(cc(cn1)c2cc(nn2C(F)(F)F)NC(=O)[C@H]3CN(CCN3C(=O)C)S(=O)(=O)C(C)C)C#N"                                                                                                                        
A1MAM SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1c(cc(cn1)c2cc(nn2C(F)(F)F)NC(=O)C3CN(CCN3C(=O)C)S(=O)(=O)C(C)C)C#N"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1MAM 
_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}-[5-(5-cyano-6-propan-2-yloxy-pyridin-3-yl)-1-(trifluoromethyl)pyrazol-3-yl]-1-ethanoyl-4-propan-2-ylsulfonyl-piperazine-2-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 
A1MAM "Create component" 2025-07-03 PDBJ 
A1MAM "Initial release"  2025-07-30 RCSB 
# 
