data_A1H67
# 
_chem_comp.id                                    A1H67 
_chem_comp.name                                  "(3R)-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 Cl N3 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-28 
_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                        385.889 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H67 
_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        9ETX 
_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 
A1H67 C1  C1  C  0 1 N N N N N N -40.351 10.298 -21.784 -3.143 1.830  -0.449 C1  A1H67 1  
A1H67 C2  C2  C  0 1 N N R N N N -40.813 11.743 -21.691 -2.500 0.464  -0.698 C2  A1H67 2  
A1H67 C5  C3  C  0 1 N N N N N N -40.511 14.530 -21.297 -2.840 -1.338 1.605  C5  A1H67 3  
A1H67 C8  C4  C  0 1 Y N N N N N -41.902 10.393 -17.464 0.823  3.317  0.712  C8  A1H67 4  
A1H67 N1  N1  N  0 1 N N N N N N -40.017 13.899 -22.517 -3.706 -1.404 0.431  N1  A1H67 5  
A1H67 C3  C5  C  0 1 N N N N N N -40.138 12.589 -22.760 -3.554 -0.604 -0.629 C3  A1H67 6  
A1H67 N3  N2  N  0 1 Y N N N N N -40.636 10.534 -17.206 1.318  2.432  -0.087 N3  A1H67 7  
A1H67 N2  N3  N  0 1 N N N N N N -40.650 12.274 -20.318 -1.469 0.218  0.320  N2  A1H67 8  
A1H67 C4  C6  C  0 1 N N N N N N -39.360 14.749 -23.509 -4.789 -2.390 0.414  C4  A1H67 9  
A1H67 C6  C7  C  0 1 N N N N N N -40.154 13.644 -20.132 -2.096 -0.002 1.634  C6  A1H67 10 
A1H67 C7  C8  C  0 1 Y N N N N N -40.892 11.498 -19.232 -0.555 1.273  0.372  C7  A1H67 11 
A1H67 C9  C9  C  0 1 Y N N N N N -40.075 11.280 -18.121 0.612  1.337  -0.288 C9  A1H67 12 
A1H67 C13 C10 C  0 1 Y N N N N N -35.897 10.017 -21.154 3.106  -3.109 1.239  C13 A1H67 13 
A1H67 C10 C11 C  0 1 Y N N N N N -37.460 11.165 -19.181 1.917  -1.180 -0.346 C10 A1H67 14 
A1H67 C11 C12 C  0 1 Y N N N N N -36.814 11.966 -20.108 1.341  -2.431 -0.230 C11 A1H67 15 
A1H67 C12 C13 C  0 1 Y N N N N N -36.041 11.382 -21.094 1.935  -3.395 0.563  C12 A1H67 16 
A1H67 C14 C14 C  0 1 Y N N N N N -36.526 9.209  -20.237 3.684  -1.859 1.123  C14 A1H67 17 
A1H67 O3  O1  O  0 1 N N N N N N -38.450 13.277 -18.084 -0.010 -0.545 -1.902 O3  A1H67 18 
A1H67 C15 C15 C  0 1 Y N N N N N -37.303 9.785  -19.248 3.090  -0.894 0.330  C15 A1H67 19 
A1H67 O1  O2  O  0 1 N N N N N N -39.753 12.075 -23.813 -4.299 -0.746 -1.576 O1  A1H67 20 
A1H67 O2  O3  O  0 1 N N N N N N -37.996 11.306 -16.661 2.195  0.604  -2.157 O2  A1H67 21 
A1H67 S1  S1  S  0 1 Y N N N N N -42.322 10.544 -19.111 -0.728 2.747  1.323  S1  A1H67 22 
A1H67 S2  S2  S  0 1 N N N N N N -38.438 11.864 -17.901 1.160  0.049  -1.357 S2  A1H67 23 
A1H67 CL1 CL1 CL 0 0 N N N N N N -38.086 8.755  -18.105 3.816  0.676  0.183  CL1 A1H67 24 
A1H67 H1  H1  H  0 1 N N N N N N -40.849 9.702  -21.005 -2.379 2.606  -0.501 H1  A1H67 25 
A1H67 H2  H2  H  0 1 N N N N N N -40.608 9.894  -22.774 -3.903 2.017  -1.208 H2  A1H67 26 
A1H67 H3  H3  H  0 1 N N N N N N -39.261 10.252 -21.641 -3.604 1.840  0.538  H3  A1H67 27 
A1H67 H4  H4  H  0 1 N N N N N N -41.890 11.747 -21.916 -2.041 0.455  -1.686 H4  A1H67 28 
A1H67 H5  H5  H  0 1 N N N N N N -40.042 15.517 -21.172 -3.445 -1.434 2.507  H5  A1H67 29 
A1H67 H6  H6  H  0 1 N N N N N N -41.603 14.648 -21.354 -2.118 -2.154 1.566  H6  A1H67 30 
A1H67 H7  H7  H  0 1 N N N N N N -42.633 10.195 -16.694 1.288  4.257  0.969  H7  A1H67 31 
A1H67 H10 H10 H  0 1 N N N N N N -39.347 15.789 -23.151 -5.690 -1.947 0.838  H10 A1H67 32 
A1H67 H11 H11 H  0 1 N N N N N N -38.328 14.402 -23.663 -4.984 -2.698 -0.613 H11 A1H67 33 
A1H67 H12 H12 H  0 1 N N N N N N -39.911 14.696 -24.460 -4.498 -3.259 1.005  H12 A1H67 34 
A1H67 H13 H13 H  0 1 N N N N N N -39.059 13.616 -20.028 -2.799 0.804  1.842  H13 A1H67 35 
A1H67 H14 H14 H  0 1 N N N N N N -40.598 14.063 -19.217 -1.327 -0.028 2.406  H14 A1H67 36 
A1H67 H15 H15 H  0 1 N N N N N N -35.285 9.576  -21.927 3.567  -3.862 1.862  H15 A1H67 37 
A1H67 H16 H16 H  0 1 N N N N N N -36.914 13.040 -20.061 0.425  -2.655 -0.757 H16 A1H67 38 
A1H67 H17 H17 H  0 1 N N N N N N -35.546 12.005 -21.824 1.484  -4.372 0.654  H17 A1H67 39 
A1H67 H18 H18 H  0 1 N N N N N N -36.415 8.136  -20.288 4.599  -1.636 1.651  H18 A1H67 40 
# 
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 
A1H67 O1  C3  DOUB N N 1  
A1H67 C4  N1  SING N N 2  
A1H67 C3  N1  SING N N 3  
A1H67 C3  C2  SING N N 4  
A1H67 N1  C5  SING N N 5  
A1H67 C1  C2  SING N N 6  
A1H67 C2  N2  SING N N 7  
A1H67 C5  C6  SING N N 8  
A1H67 C13 C12 DOUB Y N 9  
A1H67 C13 C14 SING Y N 10 
A1H67 C12 C11 SING Y N 11 
A1H67 N2  C6  SING N N 12 
A1H67 N2  C7  SING N N 13 
A1H67 C14 C15 DOUB Y N 14 
A1H67 C11 C10 DOUB Y N 15 
A1H67 C15 C10 SING Y N 16 
A1H67 C15 CL1 SING N N 17 
A1H67 C7  S1  SING Y N 18 
A1H67 C7  C9  DOUB Y N 19 
A1H67 C10 S2  SING N N 20 
A1H67 S1  C8  SING Y N 21 
A1H67 C9  S2  SING N N 22 
A1H67 C9  N3  SING Y N 23 
A1H67 O3  S2  DOUB N N 24 
A1H67 S2  O2  DOUB N N 25 
A1H67 C8  N3  DOUB Y N 26 
A1H67 C1  H1  SING N N 27 
A1H67 C1  H2  SING N N 28 
A1H67 C1  H3  SING N N 29 
A1H67 C2  H4  SING N N 30 
A1H67 C5  H5  SING N N 31 
A1H67 C5  H6  SING N N 32 
A1H67 C8  H7  SING N N 33 
A1H67 C4  H10 SING N N 34 
A1H67 C4  H11 SING N N 35 
A1H67 C4  H12 SING N N 36 
A1H67 C6  H13 SING N N 37 
A1H67 C6  H14 SING N N 38 
A1H67 C13 H15 SING N N 39 
A1H67 C11 H16 SING N N 40 
A1H67 C12 H17 SING N N 41 
A1H67 C14 H18 SING N N 42 
# 
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 
A1H67 InChI            InChI                1.06  "InChI=1S/C15H16ClN3O3S2/c1-10-14(20)18(2)7-8-19(10)15-13(17-9-23-15)24(21,22)12-6-4-3-5-11(12)16/h3-6,9-10H,7-8H2,1-2H3/t10-/m1/s1" 
A1H67 InChIKey         InChI                1.06  ZEBFBVIHQROWLN-SNVBAGLBSA-N                                                                                                          
A1H67 SMILES_CANONICAL CACTVS               3.385 "C[C@H]1N(CCN(C)C1=O)c2scnc2[S](=O)(=O)c3ccccc3Cl"                                                                                   
A1H67 SMILES           CACTVS               3.385 "C[CH]1N(CCN(C)C1=O)c2scnc2[S](=O)(=O)c3ccccc3Cl"                                                                                    
A1H67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C(=O)N(CCN1c2c(ncs2)S(=O)(=O)c3ccccc3Cl)C"                                                                                  
A1H67 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(=O)N(CCN1c2c(ncs2)S(=O)(=O)c3ccccc3Cl)C"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1H67 
_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        "(3~{R})-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H67 "Create component" 2024-03-28 PDBE 
A1H67 "Modify PCM"       2024-09-27 PDBE 
A1H67 "Initial release"  2024-12-11 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H67 
_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      ? 
# 
