data_A1EMT
# 
_chem_comp.id                                    A1EMT 
_chem_comp.name                                  "1-ethyl-~{N}-methyl-5-phenyl-~{N}-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 F3 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-07 
_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                        427.462 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMT 
_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        9M3N 
_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 
A1EMT N1  N1  N 0 1 N N N N N N -21.968 23.927 8.522  0.827  -0.412 -0.792 N1  A1EMT 1  
A1EMT N3  N2  N 0 1 Y N N N N N -19.061 24.633 12.071 4.405  -2.757 -0.476 N3  A1EMT 2  
A1EMT C4  C1  C 0 1 N N N N N N -19.638 24.330 6.071  -2.356 0.752  -0.652 C4  A1EMT 3  
A1EMT C5  C2  C 0 1 Y N N N N N -18.333 23.809 5.558  -3.530 0.056  -0.014 C5  A1EMT 4  
A1EMT C6  C3  C 0 1 Y N N N N N -17.439 23.233 6.447  -4.812 0.526  -0.227 C6  A1EMT 5  
A1EMT C7  C4  C 0 1 Y N N N N N -16.211 22.767 6.029  -5.889 -0.113 0.359  C7  A1EMT 6  
A1EMT C8  C5  C 0 1 N N N N N N -15.276 22.135 7.022  -7.287 0.400  0.126  C8  A1EMT 7  
A1EMT C10 C6  C 0 1 Y N N N N N -16.766 23.436 3.794  -4.401 -1.693 1.371  C10 A1EMT 8  
A1EMT C13 C7  C 0 1 N N N N N N -21.917 24.404 9.776  2.095  -0.020 -1.031 C13 A1EMT 9  
A1EMT C15 C8  C 0 1 Y N N N N N -19.944 23.053 10.746 4.452  -0.545 -0.185 C15 A1EMT 10 
A1EMT C17 C9  C 0 1 Y N N N N N -19.034 21.115 9.450  6.058  1.347  -0.398 C17 A1EMT 11 
A1EMT C20 C10 C 0 1 Y N N N N N -21.455 19.801 9.567  4.528  2.892  1.326  C20 A1EMT 12 
A1EMT C21 C11 C 0 1 Y N N N N N -21.315 21.044 10.171 4.124  1.608  1.023  C21 A1EMT 13 
A1EMT C22 C12 C 0 1 N N N N N N -17.902 22.494 12.155 6.548  -1.755 0.476  C22 A1EMT 14 
A1EMT C24 C13 C 0 1 Y N N N N N -20.111 25.156 11.465 3.241  -2.319 -0.872 C24 A1EMT 15 
A1EMT C1  C14 C 0 1 N N N N N N -23.310 24.008 7.928  0.559  -1.766 -0.301 C1  A1EMT 16 
A1EMT C2  C15 C 0 1 N N N N N N -21.175 24.440 7.436  -0.282 0.518  -1.017 C2  A1EMT 17 
A1EMT C3  C16 C 0 1 N N N N N N -20.736 23.350 6.451  -1.109 0.808  0.247  C3  A1EMT 18 
A1EMT F1  F1  F 0 1 N N N N N N -14.206 22.888 7.257  -7.830 -0.223 -1.003 F1  A1EMT 19 
A1EMT F2  F2  F 0 1 N N N N N N -15.839 21.924 8.207  -8.080 0.116  1.243  F2  A1EMT 20 
A1EMT F3  F3  F 0 1 N N N N N N -14.815 20.946 6.635  -7.248 1.783  -0.079 F3  A1EMT 21 
A1EMT C9  C17 C 0 1 Y N N N N N -15.881 22.871 4.687  -5.684 -1.222 1.157  C9  A1EMT 22 
A1EMT C11 C18 C 0 1 Y N N N N N -17.987 23.919 4.227  -3.325 -1.057 0.781  C11 A1EMT 23 
A1EMT C12 C19 C 0 1 N N N N N N -19.720 24.867 7.529  -1.540 -0.152 -1.592 C12 A1EMT 24 
A1EMT C14 C20 C 0 1 Y N N N N N -20.697 24.231 10.583 3.216  -0.918 -0.709 C14 A1EMT 25 
A1EMT C16 C21 C 0 1 Y N N N N N -20.099 21.724 10.117 4.886  0.826  0.153  C16 A1EMT 26 
A1EMT C18 C22 C 0 1 Y N N N N N -19.183 19.872 8.853  6.457  2.629  -0.079 C18 A1EMT 27 
A1EMT C19 C23 C 0 1 Y N N N N N -20.388 19.207 8.928  5.694  3.399  0.781  C19 A1EMT 28 
A1EMT N2  N3  N 0 1 Y N N N N N -18.956 23.357 11.628 5.180  -1.675 -0.043 N2  A1EMT 29 
A1EMT C23 C24 C 0 1 N N N N N N -16.538 22.985 11.806 6.509  -2.073 1.972  C23 A1EMT 30 
A1EMT O1  O1  O 0 1 N N N N N N -22.943 24.783 10.290 2.312  1.075  -1.513 O1  A1EMT 31 
A1EMT H7  H1  H 0 1 N N N N N N -20.039 25.088 5.382  -2.622 1.713  -1.092 H7  A1EMT 32 
A1EMT H8  H2  H 0 1 N N N N N N -17.710 23.148 7.489  -4.972 1.392  -0.852 H8  A1EMT 33 
A1EMT H10 H3  H 0 1 N N N N N N -16.504 23.502 2.748  -4.241 -2.562 1.992  H10 A1EMT 34 
A1EMT H14 H4  H 0 1 N N N N N N -18.080 21.619 9.398  6.655  0.746  -1.069 H14 A1EMT 35 
A1EMT H17 H5  H 0 1 N N N N N N -22.409 19.295 9.598  3.940  3.498  1.999  H17 A1EMT 36 
A1EMT H18 H6  H 0 1 N N N N N N -22.154 21.487 10.686 3.220  1.209  1.459  H18 A1EMT 37 
A1EMT H19 H7  H 0 1 N N N N N N -17.993 22.453 13.250 7.091  -2.541 -0.049 H19 A1EMT 38 
A1EMT H20 H8  H 0 1 N N N N N N -18.031 21.484 11.739 7.051  -0.800 0.321  H20 A1EMT 39 
A1EMT H24 H9  H 0 1 N N N N N N -20.472 26.161 11.626 2.436  -2.926 -1.258 H24 A1EMT 40 
A1EMT H1  H10 H 0 1 N N N N N N -24.054 23.642 8.651  0.499  -2.453 -1.145 H1  A1EMT 41 
A1EMT H2  H11 H 0 1 N N N N N N -23.534 25.053 7.669  1.365  -2.077 0.364  H2  A1EMT 42 
A1EMT H3  H12 H 0 1 N N N N N N -23.347 23.389 7.019  -0.385 -1.775 0.244  H3  A1EMT 43 
A1EMT H4  H13 H 0 1 N N N N N N -21.739 25.208 6.887  0.022  1.416  -1.555 H4  A1EMT 44 
A1EMT H6  H14 H 0 1 N N N N N N -20.390 22.413 6.912  -0.923 1.793  0.674  H6  A1EMT 45 
A1EMT H5  H15 H 0 1 N N N N N N -21.457 23.121 5.653  -1.069 0.009  0.987  H5  A1EMT 46 
A1EMT H9  H16 H 0 1 N N N N N N -14.925 22.507 4.339  -6.525 -1.721 1.615  H9  A1EMT 47 
A1EMT H11 H17 H 0 1 N N N N N N -18.667 24.380 3.526  -2.323 -1.427 0.945  H11 A1EMT 48 
A1EMT H13 H18 H 0 1 N N N N N N -19.114 24.321 8.268  -1.618 -1.212 -1.355 H13 A1EMT 49 
A1EMT H12 H19 H 0 1 N N N N N N -19.552 25.948 7.644  -1.702 0.059  -2.650 H12 A1EMT 50 
A1EMT H15 H20 H 0 1 N N N N N N -18.352 19.424 8.328  7.366  3.031  -0.501 H15 A1EMT 51 
A1EMT H16 H21 H 0 1 N N N N N N -20.495 18.226 8.489  6.011  4.402  1.027  H16 A1EMT 52 
A1EMT H23 H22 H 0 1 N N N N N N -15.784 22.303 12.225 5.892  -1.335 2.484  H23 A1EMT 53 
A1EMT H21 H23 H 0 1 N N N N N N -16.431 23.023 10.712 6.085  -3.067 2.120  H21 A1EMT 54 
A1EMT H22 H24 H 0 1 N N N N N N -16.393 23.992 12.224 7.520  -2.046 2.376  H22 A1EMT 55 
# 
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 
A1EMT C1  N1  SING N N 1  
A1EMT N1  C2  SING N N 2  
A1EMT C2  C3  SING N N 3  
A1EMT C3  C4  SING N N 4  
A1EMT C4  C5  SING N N 5  
A1EMT C5  C6  DOUB Y N 6  
A1EMT C6  C7  SING Y N 7  
A1EMT C7  C8  SING N N 8  
A1EMT C8  F1  SING N N 9  
A1EMT C8  F2  SING N N 10 
A1EMT C8  F3  SING N N 11 
A1EMT C7  C9  DOUB Y N 12 
A1EMT C9  C10 SING Y N 13 
A1EMT C10 C11 DOUB Y N 14 
A1EMT C4  C12 SING N N 15 
A1EMT N1  C13 SING N N 16 
A1EMT C13 C14 SING N N 17 
A1EMT C14 C15 DOUB Y N 18 
A1EMT C15 C16 SING N N 19 
A1EMT C16 C17 DOUB Y N 20 
A1EMT C17 C18 SING Y N 21 
A1EMT C18 C19 DOUB Y N 22 
A1EMT C19 C20 SING Y N 23 
A1EMT C20 C21 DOUB Y N 24 
A1EMT C15 N2  SING Y N 25 
A1EMT N2  C22 SING N N 26 
A1EMT C22 C23 SING N N 27 
A1EMT N2  N3  SING Y N 28 
A1EMT N3  C24 DOUB Y N 29 
A1EMT C13 O1  DOUB N N 30 
A1EMT C2  C12 SING N N 31 
A1EMT C5  C11 SING Y N 32 
A1EMT C14 C24 SING Y N 33 
A1EMT C16 C21 SING Y N 34 
A1EMT C4  H7  SING N N 35 
A1EMT C6  H8  SING N N 36 
A1EMT C10 H10 SING N N 37 
A1EMT C17 H14 SING N N 38 
A1EMT C20 H17 SING N N 39 
A1EMT C21 H18 SING N N 40 
A1EMT C22 H19 SING N N 41 
A1EMT C22 H20 SING N N 42 
A1EMT C24 H24 SING N N 43 
A1EMT C1  H1  SING N N 44 
A1EMT C1  H2  SING N N 45 
A1EMT C1  H3  SING N N 46 
A1EMT C2  H4  SING N N 47 
A1EMT C3  H6  SING N N 48 
A1EMT C3  H5  SING N N 49 
A1EMT C9  H9  SING N N 50 
A1EMT C11 H11 SING N N 51 
A1EMT C12 H13 SING N N 52 
A1EMT C12 H12 SING N N 53 
A1EMT C18 H15 SING N N 54 
A1EMT C19 H16 SING N N 55 
A1EMT C23 H23 SING N N 56 
A1EMT C23 H21 SING N N 57 
A1EMT C23 H22 SING N N 58 
# 
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 
A1EMT InChI            InChI                1.06  "InChI=1S/C24H24F3N3O/c1-3-30-22(16-8-5-4-6-9-16)21(15-28-30)23(31)29(2)20-13-18(14-20)17-10-7-11-19(12-17)24(25,26)27/h4-12,15,18,20H,3,13-14H2,1-2H3/t18-,20+" 
A1EMT InChIKey         InChI                1.06  VWSNDEZRLZHMNM-PUZFROQSSA-N                                                                                                                                      
A1EMT SMILES_CANONICAL CACTVS               3.385 "CCn1ncc(C(=O)N(C)[C@@H]2C[C@@H](C2)c3cccc(c3)C(F)(F)F)c1c4ccccc4"                                                                                               
A1EMT SMILES           CACTVS               3.385 "CCn1ncc(C(=O)N(C)[CH]2C[CH](C2)c3cccc(c3)C(F)(F)F)c1c4ccccc4"                                                                                                   
A1EMT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c(c(cn1)C(=O)N(C)C2CC(C2)c3cccc(c3)C(F)(F)F)c4ccccc4"                                                                                                       
A1EMT SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c(c(cn1)C(=O)N(C)C2CC(C2)c3cccc(c3)C(F)(F)F)c4ccccc4"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EMT 
_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        "1-ethyl-~{N}-methyl-5-phenyl-~{N}-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]pyrazole-4-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 
A1EMT "Create component" 2025-03-07 PDBC 
A1EMT "Initial release"  2025-07-16 RCSB 
# 
