data_A1EF9
# 
_chem_comp.id                                    A1EF9 
_chem_comp.name                                  "2-methyl-~{N}-[4-[(2~{S})-2-(2-morpholin-4-ylethyl)piperidin-1-yl]sulfonylphenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H30 F3 N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        529.576 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EF9 
_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        9KNT 
_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 
A1EF9 N12 N1  N 0 1 Y N N N N N 140.789 133.324 159.066 -4.658 -1.311 0.834  N12 A1EF9 1  
A1EF9 C15 C1  C 0 1 N N N N N N 136.425 133.145 149.874 4.129  0.619  2.260  C15 A1EF9 2  
A1EF9 C17 C2  C 0 1 N N N N N N 137.110 131.874 149.731 4.595  1.846  3.046  C17 A1EF9 3  
A1EF9 C20 C3  C 0 1 N N N N N N 133.128 132.486 148.076 4.335  -1.807 0.774  C20 A1EF9 4  
A1EF9 C21 C4  C 0 1 N N N N N N 131.559 132.249 146.616 4.245  -4.215 0.524  C21 A1EF9 5  
A1EF9 C22 C5  C 0 1 N N N N N N 133.079 133.964 146.497 2.426  -2.846 -0.295 C22 A1EF9 6  
A1EF9 C24 C6  C 0 1 N N N N N N 131.119 132.539 145.183 3.802  -5.342 -0.412 C24 A1EF9 7  
A1EF9 C26 C7  C 0 1 Y N N N N N 135.935 134.143 153.317 1.130  2.817  -0.604 C26 A1EF9 8  
A1EF9 C28 C8  C 0 1 Y N N N N N 137.175 134.372 154.177 -0.222 2.634  -0.391 C28 A1EF9 9  
A1EF9 C14 C9  C 0 1 N N S N N N 134.922 133.006 149.720 4.731  0.658  0.852  C14 A1EF9 10 
A1EF9 C16 C10 C 0 1 N N N N N N 134.634 132.595 148.294 4.160  -0.489 0.017  C16 A1EF9 11 
A1EF9 C18 C11 C 0 1 N N N N N N 135.114 130.687 150.538 4.709  3.186  0.940  C18 A1EF9 12 
A1EF9 C19 C12 C 0 1 N N N N N N 136.617 130.877 150.655 4.106  3.117  2.347  C19 A1EF9 13 
A1EF9 C23 C13 C 0 1 Y N N N N N 135.292 132.761 153.262 1.922  1.749  -0.985 C23 A1EF9 14 
A1EF9 C25 C14 C 0 1 N N N N N N 132.640 134.258 145.065 2.001  -3.987 -1.223 C25 A1EF9 15 
A1EF9 C27 C15 C 0 1 Y N N N N N 135.884 131.604 154.059 1.363  0.496  -1.155 C27 A1EF9 16 
A1EF9 C29 C16 C 0 1 Y N N N N N 137.124 131.835 154.916 0.012  0.306  -0.944 C29 A1EF9 17 
A1EF9 C30 C17 C 0 1 Y N N N N N 137.763 133.219 154.985 -0.786 1.375  -0.556 C30 A1EF9 18 
A1EF9 C31 C18 C 0 1 N N N N N N 139.160 132.895 157.112 -2.605 0.013  0.145  C31 A1EF9 19 
A1EF9 C32 C19 C 0 1 Y N N N N N 140.498 133.213 157.774 -4.052 -0.224 0.270  C32 A1EF9 20 
A1EF9 C33 C20 C 0 1 Y N N N N N 141.640 133.437 157.066 -5.071 0.609  -0.159 C33 A1EF9 21 
A1EF9 C34 C21 C 0 1 Y N N N N N 142.645 133.687 157.945 -6.255 -0.049 0.184  C34 A1EF9 22 
A1EF9 C35 C22 C 0 1 N N N N N N 139.883 133.166 160.184 -3.961 -2.453 1.429  C35 A1EF9 23 
A1EF9 C36 C23 C 0 1 N N N N N N 144.089 133.991 157.566 -7.653 0.451  -0.072 C36 A1EF9 24 
A1EF9 F02 F1  F 0 1 N N N N N N 144.107 134.855 156.509 -7.659 1.850  -0.054 F02 A1EF9 25 
A1EF9 F03 F2  F 0 1 N N N N N N 144.724 134.560 158.630 -8.088 -0.001 -1.323 F03 A1EF9 26 
A1EF9 F04 F3  F 0 1 N N N N N N 144.716 132.832 157.217 -8.510 -0.032 0.922  F04 A1EF9 27 
A1EF9 N09 N2  N 0 1 N N N N N N 134.330 131.987 150.686 4.386  1.942  0.226  N09 A1EF9 28 
A1EF9 N10 N3  N 0 1 N N N N N N 132.862 132.644 146.850 3.876  -2.920 -0.068 N10 A1EF9 29 
A1EF9 N11 N4  N 0 1 N N N N N N 138.954 133.435 155.783 -2.155 1.187  -0.342 N11 A1EF9 30 
A1EF9 N13 N5  N 0 1 Y N N N N N 142.140 133.622 159.170 -5.934 -1.176 0.766  N13 A1EF9 31 
A1EF9 O05 O1  O 0 1 N N N N N N 132.914 131.524 152.849 4.103  0.844  -1.966 O05 A1EF9 32 
A1EF9 O06 O2  O 0 1 N N N N N N 132.979 133.684 152.173 3.798  3.314  -1.739 O06 A1EF9 33 
A1EF9 O07 O3  O 0 1 N N N N N N 131.335 133.860 144.839 2.395  -5.235 -0.647 O07 A1EF9 34 
A1EF9 O08 O4  O 0 1 N N N N N N 138.341 132.225 157.642 -1.816 -0.850 0.479  O08 A1EF9 35 
A1EF9 S01 S1  S 0 1 N N N N N N 133.823 132.492 152.237 3.647  1.987  -1.255 S01 A1EF9 36 
A1EF9 H1  H1  H 0 1 N N N N N N 136.798 133.837 149.104 4.457  -0.287 2.771  H1  A1EF9 37 
A1EF9 H2  H2  H 0 1 N N N N N N 136.643 133.555 150.871 3.041  0.623  2.190  H2  A1EF9 38 
A1EF9 H3  H3  H 0 1 N N N N N N 136.964 131.507 148.704 4.187  1.808  4.056  H3  A1EF9 39 
A1EF9 H4  H4  H 0 1 N N N N N N 138.183 132.028 149.916 5.684  1.855  3.094  H4  A1EF9 40 
A1EF9 H5  H5  H 0 1 N N N N N N 132.616 133.262 148.664 5.387  -1.948 1.021  H5  A1EF9 41 
A1EF9 H6  H6  H 0 1 N N N N N N 132.783 131.493 148.400 3.748  -1.780 1.692  H6  A1EF9 42 
A1EF9 H7  H7  H 0 1 N N N N N N 130.895 132.789 147.307 3.751  -4.328 1.489  H7  A1EF9 43 
A1EF9 H8  H8  H 0 1 N N N N N N 131.478 131.168 146.800 5.325  -4.258 0.661  H8  A1EF9 44 
A1EF9 H9  H9  H 0 1 N N N N N N 134.153 134.184 146.590 2.179  -1.890 -0.757 H9  A1EF9 45 
A1EF9 H10 H10 H 0 1 N N N N N N 132.511 134.612 147.181 1.903  -2.936 0.657  H10 A1EF9 46 
A1EF9 H11 H11 H 0 1 N N N N N N 130.046 132.317 145.088 4.336  -5.260 -1.359 H11 A1EF9 47 
A1EF9 H12 H12 H 0 1 N N N N N N 131.689 131.894 144.498 4.022  -6.305 0.048  H12 A1EF9 48 
A1EF9 H13 H13 H 0 1 N N N N N N 135.513 134.959 152.748 1.569  3.795  -0.476 H13 A1EF9 49 
A1EF9 H14 H14 H 0 1 N N N N N N 137.635 135.348 154.214 -0.841 3.469  -0.097 H14 A1EF9 50 
A1EF9 H15 H15 H 0 1 N N N N N N 134.455 133.984 149.909 5.815  0.563  0.915  H15 A1EF9 51 
A1EF9 H16 H16 H 0 1 N N N N N N 135.102 131.620 148.094 4.688  -0.544 -0.935 H16 A1EF9 52 
A1EF9 H17 H17 H 0 1 N N N N N N 135.048 133.348 147.607 3.100  -0.313 -0.166 H17 A1EF9 53 
A1EF9 H18 H18 H 0 1 N N N N N N 134.892 130.256 149.551 4.287  4.035  0.403  H18 A1EF9 54 
A1EF9 H19 H19 H 0 1 N N N N N N 134.788 129.991 151.324 5.791  3.296  1.011  H19 A1EF9 55 
A1EF9 H20 H20 H 0 1 N N N N N N 137.114 129.919 150.442 3.018  3.098  2.276  H20 A1EF9 56 
A1EF9 H21 H21 H 0 1 N N N N N N 136.856 131.194 151.681 4.418  3.990  2.919  H21 A1EF9 57 
A1EF9 H22 H22 H 0 1 N N N N N N 133.302 133.719 144.371 0.919  -3.970 -1.349 H22 A1EF9 58 
A1EF9 H23 H23 H 0 1 N N N N N N 132.720 135.340 144.883 2.483  -3.865 -2.194 H23 A1EF9 59 
A1EF9 H24 H24 H 0 1 N N N N N N 135.428 130.626 154.017 1.985  -0.336 -1.453 H24 A1EF9 60 
A1EF9 H25 H25 H 0 1 N N N N N N 137.551 131.016 155.476 -0.424 -0.673 -1.077 H25 A1EF9 61 
A1EF9 H26 H26 H 0 1 N N N N N N 141.731 133.419 155.990 -4.972 1.564  -0.653 H26 A1EF9 62 
A1EF9 H27 H27 H 0 1 N N N N N N 140.431 133.319 161.125 -3.837 -3.234 0.680  H27 A1EF9 63 
A1EF9 H28 H28 H 0 1 N N N N N N 139.073 133.907 160.107 -2.982 -2.134 1.787  H28 A1EF9 64 
A1EF9 H29 H29 H 0 1 N N N N N N 139.456 132.153 160.169 -4.544 -2.840 2.265  H29 A1EF9 65 
A1EF9 H31 H31 H 0 1 N N N N N N 139.683 133.995 155.389 -2.780 1.900  -0.543 H31 A1EF9 66 
# 
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 
A1EF9 O07 C25 SING N N 1  
A1EF9 O07 C24 SING N N 2  
A1EF9 C25 C22 SING N N 3  
A1EF9 C24 C21 SING N N 4  
A1EF9 C22 N10 SING N N 5  
A1EF9 C21 N10 SING N N 6  
A1EF9 N10 C20 SING N N 7  
A1EF9 C20 C16 SING N N 8  
A1EF9 C16 C14 SING N N 9  
A1EF9 C14 C15 SING N N 10 
A1EF9 C14 N09 SING N N 11 
A1EF9 C17 C15 SING N N 12 
A1EF9 C17 C19 SING N N 13 
A1EF9 C18 C19 SING N N 14 
A1EF9 C18 N09 SING N N 15 
A1EF9 N09 S01 SING N N 16 
A1EF9 O06 S01 DOUB N N 17 
A1EF9 S01 O05 DOUB N N 18 
A1EF9 S01 C23 SING N N 19 
A1EF9 C23 C26 DOUB Y N 20 
A1EF9 C23 C27 SING Y N 21 
A1EF9 C26 C28 SING Y N 22 
A1EF9 C27 C29 DOUB Y N 23 
A1EF9 C28 C30 DOUB Y N 24 
A1EF9 C29 C30 SING Y N 25 
A1EF9 C30 N11 SING N N 26 
A1EF9 N11 C31 SING N N 27 
A1EF9 F02 C36 SING N N 28 
A1EF9 C33 C32 DOUB Y N 29 
A1EF9 C33 C34 SING Y N 30 
A1EF9 C31 O08 DOUB N N 31 
A1EF9 C31 C32 SING N N 32 
A1EF9 F04 C36 SING N N 33 
A1EF9 C36 C34 SING N N 34 
A1EF9 C36 F03 SING N N 35 
A1EF9 C32 N12 SING Y N 36 
A1EF9 C34 N13 DOUB Y N 37 
A1EF9 N12 N13 SING Y N 38 
A1EF9 N12 C35 SING N N 39 
A1EF9 C15 H1  SING N N 40 
A1EF9 C15 H2  SING N N 41 
A1EF9 C17 H3  SING N N 42 
A1EF9 C17 H4  SING N N 43 
A1EF9 C20 H5  SING N N 44 
A1EF9 C20 H6  SING N N 45 
A1EF9 C21 H7  SING N N 46 
A1EF9 C21 H8  SING N N 47 
A1EF9 C22 H9  SING N N 48 
A1EF9 C22 H10 SING N N 49 
A1EF9 C24 H11 SING N N 50 
A1EF9 C24 H12 SING N N 51 
A1EF9 C26 H13 SING N N 52 
A1EF9 C28 H14 SING N N 53 
A1EF9 C14 H15 SING N N 54 
A1EF9 C16 H16 SING N N 55 
A1EF9 C16 H17 SING N N 56 
A1EF9 C18 H18 SING N N 57 
A1EF9 C18 H19 SING N N 58 
A1EF9 C19 H20 SING N N 59 
A1EF9 C19 H21 SING N N 60 
A1EF9 C25 H22 SING N N 61 
A1EF9 C25 H23 SING N N 62 
A1EF9 C27 H24 SING N N 63 
A1EF9 C29 H25 SING N N 64 
A1EF9 C33 H26 SING N N 65 
A1EF9 C35 H27 SING N N 66 
A1EF9 C35 H28 SING N N 67 
A1EF9 C35 H29 SING N N 68 
A1EF9 N11 H31 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 
A1EF9 InChI            InChI                1.06  "InChI=1S/C23H30F3N5O4S/c1-29-20(16-21(28-29)23(24,25)26)22(32)27-17-5-7-19(8-6-17)36(33,34)31-10-3-2-4-18(31)9-11-30-12-14-35-15-13-30/h5-8,16,18H,2-4,9-15H2,1H3,(H,27,32)/t18-/m0/s1" 
A1EF9 InChIKey         InChI                1.06  JVZHTUQIMBYDSX-SFHVURJKSA-N                                                                                                                                                              
A1EF9 SMILES_CANONICAL CACTVS               3.385 "Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[C@H]3CCN4CCOCC4)C(F)(F)F"                                                                                                                    
A1EF9 SMILES           CACTVS               3.385 "Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[CH]3CCN4CCOCC4)C(F)(F)F"                                                                                                                     
A1EF9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC[C@H]3CCN4CCOCC4"                                                                                                                    
A1EF9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3CCN4CCOCC4"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EF9 
_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-methyl-~{N}-[4-[(2~{S})-2-(2-morpholin-4-ylethyl)piperidin-1-yl]sulfonylphenyl]-5-(trifluoromethyl)pyrazole-3-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 
A1EF9 "Create component" 2024-11-22 PDBC 
A1EF9 "Initial release"  2025-07-16 RCSB 
# 
