data_T9O
# 
_chem_comp.id                                    T9O 
_chem_comp.name                                  "(5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H25 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-20 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        283.430 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9O 
_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        8HZU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
T9O C10 C1  C 0 1 N N N N N N 1.077  -2.245 86.137 2.199  1.743  -0.305 C10 T9O 1  
T9O C15 C2  C 0 1 N N N N N N -3.233 0.678  85.417 5.385  -2.446 1.038  C15 T9O 2  
T9O C17 C3  C 0 1 N N N N N N 5.345  -6.657 83.632 -5.553 -0.733 0.156  C17 T9O 3  
T9O C1  C4  C 0 1 N N N N N N 4.040  -3.893 83.476 -1.768 0.038  -0.002 C1  T9O 4  
T9O C2  C5  C 0 1 N N N N N N 3.016  -3.235 82.985 -0.941 -0.333 -1.033 C2  T9O 5  
T9O C3  C6  C 0 1 N N N N N N 1.827  -2.942 83.891 0.396  0.308  -1.266 C3  T9O 6  
T9O C4  C7  C 0 1 N N R N N N 2.232  -2.166 85.142 0.922  0.961  0.010  C4  T9O 7  
T9O C5  C8  C 0 1 N N N N N N 3.429  -2.811 85.850 -0.141 1.919  0.564  C5  T9O 8  
T9O C6  C9  C 0 1 N N N N N N 4.286  -3.754 84.993 -1.354 1.090  0.932  C6  T9O 9  
T9O C9  C10 C 0 1 N N N N N N 5.072  -4.509 82.513 -3.076 -0.616 0.162  C9  T9O 10 
T9O C11 C11 C 0 1 N N R N N N 0.219  -0.984 86.292 3.303  0.769  -0.722 C11 T9O 11 
T9O C12 C12 C 0 1 N N N N N N 0.752  0.204  85.491 4.540  1.557  -1.158 C12 T9O 12 
T9O C14 C13 C 0 1 N N N N N N -2.645 -0.223 86.503 4.921  -1.462 -0.038 C14 T9O 13 
T9O C18 C14 C 0 1 N N N N N N 6.115  -5.511 82.997 -4.337 0.110  -0.231 C18 T9O 14 
T9O C19 C15 C 0 1 N N N N N N 5.029  -7.623 82.512 -6.833 0.004  -0.243 C19 T9O 15 
T9O N16 N1  N 0 1 N N N N N N 5.090  -4.215 81.291 -3.144 -1.817 0.644  N16 T9O 16 
T9O O7  O1  O 0 1 N N N N N N 5.139  -4.358 85.559 -1.961 1.289  1.963  O7  T9O 17 
T9O O8  O2  O 0 1 N N N N N N 3.132  -2.531 81.779 -1.344 -1.306 -1.864 O8  T9O 18 
T9O S13 S1  S 0 1 N N N N N N -1.472 -1.394 85.755 3.730  -0.298 0.682  S13 T9O 19 
T9O H1  H1  H 0 1 N N N N N N 0.415  -3.062 85.816 2.006  2.442  -1.118 H1  T9O 20 
T9O H2  H2  H 0 1 N N N N N N 1.502  -2.483 87.123 2.516  2.294  0.580  H2  T9O 21 
T9O H3  H3  H 0 1 N N N N N N -3.942 1.386  85.871 5.860  -1.898 1.851  H3  T9O 22 
T9O H4  H4  H 0 1 N N N N N N -2.423 1.236  84.925 4.526  -2.996 1.422  H4  T9O 23 
T9O H5  H5  H 0 1 N N N N N N -3.757 0.061  84.673 6.101  -3.146 0.605  H5  T9O 24 
T9O H6  H6  H 0 1 N N N N N N 4.416  -6.286 84.089 -5.510 -1.692 -0.361 H6  T9O 25 
T9O H7  H7  H 0 1 N N N N N N 5.959  -7.150 84.400 -5.551 -0.901 1.233  H7  T9O 26 
T9O H10 H10 H 0 1 N N N N N N 1.091  -2.348 83.329 1.103  -0.452 -1.597 H10 T9O 27 
T9O H11 H11 H 0 1 N N N N N N 1.372  -3.895 84.197 0.298  1.067  -2.042 H11 T9O 28 
T9O H12 H12 H 0 1 N N N N N N 2.453  -1.118 84.891 1.140  0.191  0.751  H12 T9O 29 
T9O H13 H13 H 0 1 N N N N N N 3.045  -3.388 86.704 0.242  2.427  1.449  H13 T9O 30 
T9O H14 H14 H 0 1 N N N N N N 4.080  -2.003 86.216 -0.410 2.653  -0.196 H14 T9O 31 
T9O H15 H15 H 0 1 N N N N N N 0.150  -0.713 87.356 2.952  0.155  -1.551 H15 T9O 32 
T9O H16 H16 H 0 1 N N N N N N 1.773  0.443  85.823 5.327  0.863  -1.455 H16 T9O 33 
T9O H17 H17 H 0 1 N N N N N N 0.765  -0.052 84.421 4.284  2.198  -2.002 H17 T9O 34 
T9O H18 H18 H 0 1 N N N N N N 0.101  1.076  85.652 4.891  2.171  -0.329 H18 T9O 35 
T9O H19 H19 H 0 1 N N N N N N -2.121 0.395  87.247 5.780  -0.912 -0.423 H19 T9O 36 
T9O H20 H20 H 0 1 N N N N N N -3.456 -0.781 86.995 4.446  -2.010 -0.852 H20 T9O 37 
T9O H21 H21 H 0 1 N N N N N N 6.713  -5.878 82.149 -4.339 0.278  -1.308 H21 T9O 38 
T9O H22 H22 H 0 1 N N N N N N 6.779  -5.042 83.738 -4.380 1.069  0.286  H22 T9O 39 
T9O H23 H23 H 0 1 N N N N N N 4.468  -8.480 82.913 -6.876 0.963  0.274  H23 T9O 40 
T9O H24 H24 H 0 1 N N N N N N 4.423  -7.113 81.748 -6.835 0.171  -1.320 H24 T9O 41 
T9O H25 H25 H 0 1 N N N N N N 5.966  -7.978 82.059 -7.699 -0.597 0.033  H25 T9O 42 
T9O H26 H26 H 0 1 N N N N N N 4.374  -3.559 81.053 -2.341 -2.256 0.965  H26 T9O 43 
T9O H27 H27 H 0 1 N N N N N N 2.303  -2.116 81.573 -2.174 -1.753 -1.648 H27 T9O 44 
# 
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 
T9O N16 C9  DOUB N N 1  
T9O O8  C2  SING N N 2  
T9O C19 C17 SING N N 3  
T9O C9  C18 SING N N 4  
T9O C9  C1  SING N N 5  
T9O C2  C1  DOUB N N 6  
T9O C2  C3  SING N N 7  
T9O C18 C17 SING N N 8  
T9O C1  C6  SING N N 9  
T9O C3  C4  SING N N 10 
T9O C6  O7  DOUB N N 11 
T9O C6  C5  SING N N 12 
T9O C4  C5  SING N N 13 
T9O C4  C10 SING N N 14 
T9O C15 C14 SING N N 15 
T9O C12 C11 SING N N 16 
T9O S13 C11 SING N N 17 
T9O S13 C14 SING N N 18 
T9O C10 C11 SING N N 19 
T9O C10 H1  SING N N 20 
T9O C10 H2  SING N N 21 
T9O C15 H3  SING N N 22 
T9O C15 H4  SING N N 23 
T9O C15 H5  SING N N 24 
T9O C17 H6  SING N N 25 
T9O C17 H7  SING N N 26 
T9O C3  H10 SING N N 27 
T9O C3  H11 SING N N 28 
T9O C4  H12 SING N N 29 
T9O C5  H13 SING N N 30 
T9O C5  H14 SING N N 31 
T9O C11 H15 SING N N 32 
T9O C12 H16 SING N N 33 
T9O C12 H17 SING N N 34 
T9O C12 H18 SING N N 35 
T9O C14 H19 SING N N 36 
T9O C14 H20 SING N N 37 
T9O C18 H21 SING N N 38 
T9O C18 H22 SING N N 39 
T9O C19 H23 SING N N 40 
T9O C19 H24 SING N N 41 
T9O C19 H25 SING N N 42 
T9O N16 H26 SING N N 43 
T9O O8  H27 SING N N 44 
# 
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 
T9O InChI            InChI                1.06  "InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b16-12+/t10-,11-/m1/s1" 
T9O InChIKey         InChI                1.06  HITMLPXCKXYULH-XLMABRIASA-N                                                                                                
T9O SMILES_CANONICAL CACTVS               3.385 "CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O"                                                                               
T9O SMILES           CACTVS               3.385 "CCCC(=N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O"                                                                                   
T9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\CCC)/C1=C(C[C@H](CC1=O)C[C@@H](C)SCC)O"                                                                          
T9O SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC(=N)C1=C(CC(CC1=O)CC(C)SCC)O"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           T9O 
_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        "(5~{R})-2-butanimidoyl-5-[(2~{R})-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-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 
T9O "Create component" 2023-04-20 PDBJ 
T9O "Initial release"  2023-12-20 RCSB 
# 
