data_A1H7T
# 
_chem_comp.id                                    A1H7T 
_chem_comp.name                                  "2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N4 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-05 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        378.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7T 
_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        9ETY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1H7T C1  C1  C 0 1 N N N N N N -21.707 9.932  -21.568 2.067  0.012  2.171  C1  A1H7T 1  
A1H7T C2  C2  C 0 1 N N R N N N -22.363 11.305 -21.600 2.128  -0.749 0.845  C2  A1H7T 2  
A1H7T C3  C3  C 0 1 N N N N N N -21.878 12.096 -22.804 3.565  -1.004 0.477  C3  A1H7T 3  
A1H7T C4  C4  C 0 1 N N N N N N -20.911 14.117 -23.748 5.448  -1.146 -0.998 C4  A1H7T 4  
A1H7T C5  C5  C 0 1 N N N N N N -21.948 14.194 -21.487 3.309  -0.153 -1.828 C5  A1H7T 5  
A1H7T C6  C6  C 0 1 N N N N N N -21.745 13.392 -20.232 1.803  -0.310 -1.608 C6  A1H7T 6  
A1H7T C12 C7  C 0 1 Y N N N N N -17.787 11.050 -20.736 -5.191 -0.714 -0.287 C12 A1H7T 7  
A1H7T C13 C8  C 0 1 Y N N N N N -17.581 9.692  -20.613 -5.079 -1.363 0.929  C13 A1H7T 8  
A1H7T C14 C9  C 0 1 Y N N N N N -18.203 8.983  -19.599 -3.835 -1.592 1.480  C14 A1H7T 9  
A1H7T C15 C10 C 0 1 Y N N N N N -19.025 9.642  -18.690 -2.688 -1.167 0.808  C15 A1H7T 10 
A1H7T C16 C11 C 0 1 N N N N N N -19.687 8.884  -17.656 -1.394 -1.402 1.374  C16 A1H7T 11 
A1H7T O1  O1  O 0 1 N N N N N N -21.804 11.513 -23.887 4.309  -1.447 1.326  O1  A1H7T 12 
A1H7T N1  N1  N 0 1 N N N N N N -21.575 13.400 -22.654 4.057  -0.765 -0.739 N1  A1H7T 13 
A1H7T N2  N2  N 0 1 N N N N N N -22.281 12.029 -20.318 1.502  0.056  -0.214 N2  A1H7T 14 
A1H7T C7  C12 C 0 1 N N N N N N -22.608 11.353 -19.139 0.652  1.127  0.091  C7  A1H7T 15 
A1H7T S1  S1  S 0 1 N N N N N N -24.040 10.405 -19.021 1.054  2.564  1.054  S1  A1H7T 16 
A1H7T C8  C13 C 0 1 N N N N N N -23.695 10.232 -17.355 -0.590 3.357  0.915  C8  A1H7T 17 
A1H7T N3  N3  N 0 1 N N N N N N -22.465 10.494 -17.017 -1.339 2.390  0.096  N3  A1H7T 18 
A1H7T C9  C14 C 0 1 N N N N N N -21.880 11.224 -17.944 -0.607 1.272  -0.285 C9  A1H7T 19 
A1H7T S2  S2  S 0 1 N N N N N N -20.285 11.860 -17.675 -1.367 0.030  -1.277 S2  A1H7T 20 
A1H7T O2  O2  O 0 1 N N N N N N -19.875 11.450 -16.363 -1.822 0.680  -2.456 O2  A1H7T 21 
A1H7T O3  O3  O 0 1 N N N N N N -20.303 13.252 -18.000 -0.472 -1.074 -1.294 O3  A1H7T 22 
A1H7T C10 C15 C 0 1 Y N N N N N -19.260 11.012 -18.826 -2.809 -0.512 -0.420 C10 A1H7T 23 
A1H7T C11 C16 C 0 1 Y N N N N N -18.611 11.717 -19.843 -4.058 -0.289 -0.959 C11 A1H7T 24 
A1H7T N4  N4  N 0 1 N N N N N N -20.239 8.217  -16.874 -0.367 -1.589 1.822  N4  A1H7T 25 
A1H7T H1  H1  H 0 1 N N N N N N -22.068 9.373  -20.692 1.035  0.292  2.382  H1  A1H7T 26 
A1H7T H2  H2  H 0 1 N N N N N N -21.964 9.382  -22.485 2.441  -0.625 2.973  H2  A1H7T 27 
A1H7T H3  H3  H 0 1 N N N N N N -20.615 10.049 -21.504 2.680  0.910  2.104  H3  A1H7T 28 
A1H7T H4  H4  H 0 1 N N N N N N -23.432 11.119 -21.778 1.601  -1.697 0.943  H4  A1H7T 29 
A1H7T H5  H5  H 0 1 N N N N N N -20.742 15.163 -23.452 5.876  -1.589 -0.099 H5  A1H7T 30 
A1H7T H6  H6  H 0 1 N N N N N N -19.946 13.638 -23.968 5.480  -1.871 -1.811 H6  A1H7T 31 
A1H7T H7  H7  H 0 1 N N N N N N -21.547 14.088 -24.645 6.021  -0.262 -1.277 H7  A1H7T 32 
A1H7T H8  H8  H 0 1 N N N N N N -21.322 15.098 -21.447 3.586  -0.631 -2.768 H8  A1H7T 33 
A1H7T H9  H9  H 0 1 N N N N N N -23.006 14.484 -21.567 3.555  0.908  -1.880 H9  A1H7T 34 
A1H7T H10 H10 H 0 1 N N N N N N -20.666 13.330 -20.029 1.261  0.349  -2.287 H10 A1H7T 35 
A1H7T H11 H11 H 0 1 N N N N N N -22.245 13.912 -19.402 1.511  -1.344 -1.789 H11 A1H7T 36 
A1H7T H12 H12 H 0 1 N N N N N N -17.304 11.597 -21.532 -6.167 -0.541 -0.716 H12 A1H7T 37 
A1H7T H13 H13 H 0 1 N N N N N N -16.933 9.180  -21.309 -5.967 -1.691 1.449  H13 A1H7T 38 
A1H7T H14 H14 H 0 1 N N N N N N -18.050 7.917  -19.514 -3.749 -2.099 2.430  H14 A1H7T 39 
A1H7T H15 H15 H 0 1 N N N N N N -24.354 10.913 -16.798 -1.050 3.471  1.897  H15 A1H7T 40 
A1H7T H16 H16 H 0 1 N N N N N N -23.914 9.193  -17.067 -0.515 4.319  0.408  H16 A1H7T 41 
A1H7T H17 H17 H 0 1 N N N N N N -21.963 9.636  -16.908 -2.265 2.524  -0.160 H17 A1H7T 42 
A1H7T H18 H18 H 0 1 N N N N N N -18.752 12.784 -19.933 -4.153 0.217  -1.908 H18 A1H7T 43 
# 
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 
A1H7T O1  C3  DOUB N N 1  
A1H7T C4  N1  SING N N 2  
A1H7T C3  N1  SING N N 3  
A1H7T C3  C2  SING N N 4  
A1H7T N1  C5  SING N N 5  
A1H7T C2  C1  SING N N 6  
A1H7T C2  N2  SING N N 7  
A1H7T C5  C6  SING N N 8  
A1H7T C12 C13 DOUB Y N 9  
A1H7T C12 C11 SING Y N 10 
A1H7T C13 C14 SING Y N 11 
A1H7T N2  C6  SING N N 12 
A1H7T N2  C7  SING N N 13 
A1H7T C11 C10 DOUB Y N 14 
A1H7T C14 C15 DOUB Y N 15 
A1H7T C7  S1  SING N N 16 
A1H7T C7  C9  DOUB N N 17 
A1H7T S1  C8  SING N N 18 
A1H7T C10 C15 SING Y N 19 
A1H7T C10 S2  SING N N 20 
A1H7T C15 C16 SING N N 21 
A1H7T O3  S2  DOUB N N 22 
A1H7T C9  S2  SING N N 23 
A1H7T C9  N3  SING N N 24 
A1H7T S2  O2  DOUB N N 25 
A1H7T C16 N4  TRIP N N 26 
A1H7T C8  N3  SING N N 27 
A1H7T C1  H1  SING N N 28 
A1H7T C1  H2  SING N N 29 
A1H7T C1  H3  SING N N 30 
A1H7T C2  H4  SING N N 31 
A1H7T C4  H5  SING N N 32 
A1H7T C4  H6  SING N N 33 
A1H7T C4  H7  SING N N 34 
A1H7T C5  H8  SING N N 35 
A1H7T C5  H9  SING N N 36 
A1H7T C6  H10 SING N N 37 
A1H7T C6  H11 SING N N 38 
A1H7T C12 H12 SING N N 39 
A1H7T C13 H13 SING N N 40 
A1H7T C14 H14 SING N N 41 
A1H7T C8  H15 SING N N 42 
A1H7T C8  H16 SING N N 43 
A1H7T N3  H17 SING N N 44 
A1H7T C11 H18 SING N N 45 
# 
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 
A1H7T InChI            InChI                1.06  "InChI=1S/C16H18N4O3S2/c1-11-15(21)19(2)7-8-20(11)16-14(18-10-24-16)25(22,23)13-6-4-3-5-12(13)9-17/h3-6,11,18H,7-8,10H2,1-2H3/t11-/m1/s1" 
A1H7T InChIKey         InChI                1.06  HLDSSZGQRKEKAO-LLVKDONJSA-N                                                                                                               
A1H7T SMILES_CANONICAL CACTVS               3.385 "C[C@H]1N(CCN(C)C1=O)C2=C(NCS2)[S](=O)(=O)c3ccccc3C#N"                                                                                    
A1H7T SMILES           CACTVS               3.385 "C[CH]1N(CCN(C)C1=O)C2=C(NCS2)[S](=O)(=O)c3ccccc3C#N"                                                                                     
A1H7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C(=O)N(CCN1C2=C(NCS2)S(=O)(=O)c3ccccc3C#N)C"                                                                                     
A1H7T SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(=O)N(CCN1C2=C(NCS2)S(=O)(=O)c3ccccc3C#N)C"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H7T 
_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-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H7T "Create component" 2024-04-05 PDBE 
A1H7T "Modify PCM"       2024-09-27 PDBE 
A1H7T "Initial release"  2024-12-11 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H7T 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C8 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
