data_1XI
#

_chem_comp.id                                   1XI
_chem_comp.name                                 "~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H21 N3 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-15
_chem_comp.pdbx_modified_date                   2022-04-08
_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                       335.421
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1XI
_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       7OU8
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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.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
1XI  C5    C1   C  0  1  N  N  S  -1.474  29.895  25.288  -1.650   2.027  -0.391  C5    1XI   1  
1XI  C6    C2   C  0  1  N  N  R  -2.725  30.724  25.131  -2.548   1.531   0.747  C6    1XI   2  
1XI  C7    C3   C  0  1  N  N  R  -3.394  30.409  23.782  -3.253   0.247   0.299  C7    1XI   3  
1XI  N1    N1   N  0  1  N  N  N  -4.077  28.635  22.246  -2.903  -2.083  -0.352  N1    1XI   4  
1XI  N2    N2   N  0  1  N  N  N  -1.987  28.540  25.315  -0.774   0.942  -0.819  N2    1XI   5  
1XI  C3    C4   C  0  1  N  N  N  -2.519  28.040  24.057  -1.321  -0.399  -1.158  C3    1XI   6  
1XI  C33   C5   C  0  1  N  N  N  -3.794  28.215  19.932  -2.996  -4.548  -0.534  C33   1XI   7  
1XI  C32   C6   C  0  1  N  N  N  -3.202  28.649  21.238  -2.290  -3.269  -0.166  C32   1XI   8  
1XI  O34   O1   O  0  1  N  N  N  -2.004  28.979  21.343  -1.169  -3.306   0.297  O34   1XI   9  
1XI  C2    C7   C  0  1  N  N  S  -3.697  28.918  23.629  -2.217  -0.839   0.005  C2    1XI  10  
1XI  C22   C8   C  0  1  N  N  N  -2.238  28.012  26.516   0.564   1.222  -0.869  C22   1XI  11  
1XI  N23   N3   N  0  1  N  N  N  -3.098  27.056  26.718   1.484   0.400  -1.291  N23   1XI  12  
1XI  C24   C9   C  0  1  N  N  N  -3.325  26.576  28.097   2.889   0.814  -1.298  C24   1XI  13  
1XI  C26   C10  C  0  1  Y  N  N  -2.948  25.121  28.259   3.668  -0.035  -0.327  C26   1XI  14  
1XI  C27   C11  C  0  1  Y  N  N  -2.997  24.533  29.517   4.253  -1.212  -0.753  C27   1XI  15  
1XI  C28   C12  C  0  1  Y  N  N  -2.682  23.194  29.683   4.968  -1.992   0.138  C28   1XI  16  
1XI  C29   C13  C  0  1  Y  N  N  -2.299  22.430  28.599   5.097  -1.593   1.455  C29   1XI  17  
1XI  C30   C14  C  0  1  Y  N  N  -2.240  22.995  27.350   4.512  -0.416   1.882  C30   1XI  18  
1XI  C31   C15  C  0  1  Y  N  N  -2.584  24.331  27.177   3.802   0.366   0.989  C31   1XI  19  
1XI  S21   S1   S  0  1  N  N  N  -1.426  28.973  27.744   0.863   2.858  -0.281  S21   1XI  20  
1XI  C20   C16  C  0  1  N  N  N  -0.654  30.033  26.572  -0.879   3.272   0.041  C20   1XI  21  
1XI  O9    O2   O  0  1  N  N  N  -2.331  32.088  25.165  -3.523   2.529   1.057  O9    1XI  22  
1XI  O8    O3   O  0  1  N  N  N  -4.641  31.091  23.708  -4.127  -0.201   1.336  O8    1XI  23  
1XI  H5    H1   H  0  1  N  N  N  -0.819  30.043  24.417  -2.295   2.296  -1.227  H5    1XI  24  
1XI  H6    H2   H  0  1  N  N  N  -3.426  30.496  25.947  -1.941   1.327   1.629  H6    1XI  25  
1XI  H7    H3   H  0  1  N  N  N  -2.728  30.728  22.967  -3.832   0.447  -0.602  H7    1XI  26  
1XI  HN1   H4   H  0  1  N  N  N  -5.033  28.422  22.047  -3.799  -2.054  -0.723  HN1   1XI  27  
1XI  H3    H5   H  0  1  N  N  N  -2.861  27.003  24.188  -1.908  -0.338  -2.074  H3    1XI  28  
1XI  H31   H6   H  0  1  N  N  N  -1.735  28.073  23.286  -0.506  -1.110  -1.288  H31   1XI  29  
1XI  H33   H7   H  0  1  N  N  N  -3.021  28.245  19.150  -2.348  -5.397  -0.314  H33   1XI  30  
1XI  H331  H8   H  0  0  N  N  N  -4.180  27.189  20.027  -3.916  -4.635   0.044  H331  1XI  31  
1XI  H332  H9   H  0  0  N  N  N  -4.617  28.892  19.659  -3.234  -4.539  -1.597  H332  1XI  32  
1XI  H2    H10  H  0  1  N  N  N  -4.549  28.679  24.283  -1.604  -1.005   0.891  H2    1XI  33  
1XI  H241  H11  H  0  0  N  N  N  -2.718  27.179  28.788   3.300   0.690  -2.300  H241  1XI  34  
1XI  H24   H12  H  0  1  N  N  N  -4.390  26.697  28.344   2.961   1.861  -1.003  H24   1XI  35  
1XI  H27   H13  H  0  1  N  N  N  -3.283  25.125  30.373   4.152  -1.524  -1.782  H27   1XI  36  
1XI  H28   H14  H  0  1  N  N  N  -2.736  22.746  30.664   5.425  -2.912  -0.196  H28   1XI  37  
1XI  H29   H15  H  0  1  N  N  N  -2.046  21.389  28.734   5.655  -2.202   2.151  H29   1XI  38  
1XI  H30   H16  H  0  1  N  N  N  -1.927  22.403  26.503   4.613  -0.105   2.911  H30   1XI  39  
1XI  H311  H17  H  0  0  N  N  N  -2.568  24.761  26.186   3.345   1.286   1.323  H311  1XI  40  
1XI  H20   H18  H  0  1  N  N  N   0.386  29.720  26.398  -1.183   4.133  -0.554  H20   1XI  41  
1XI  H201  H19  H  0  0  N  N  N  -0.670  31.074  26.927  -1.035   3.467   1.102  H201  1XI  42  
1XI  HO9   H20  H  0  1  N  N  N  -1.919  32.278  25.999  -4.127   2.280   1.770  HO9   1XI  43  
1XI  HO8   H21  H  0  1  N  N  N  -4.497  32.026  23.799  -4.816   0.435   1.572  HO8   1XI  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
1XI  C33  C32   SING  N  N   1  
1XI  C32  O34   DOUB  N  N   2  
1XI  C32  N1    SING  N  N   3  
1XI  N1   C2    SING  N  N   4  
1XI  C2   C7    SING  N  N   5  
1XI  C2   C3    SING  N  N   6  
1XI  O8   C7    SING  N  N   7  
1XI  C7   C6    SING  N  N   8  
1XI  C3   N2    SING  N  N   9  
1XI  C6   O9    SING  N  N  10  
1XI  C6   C5    SING  N  N  11  
1XI  C5   N2    SING  N  N  12  
1XI  C5   C20   SING  N  N  13  
1XI  N2   C22   SING  N  N  14  
1XI  C22  N23   DOUB  N  N  15  
1XI  C22  S21   SING  N  N  16  
1XI  C20  S21   SING  N  N  17  
1XI  N23  C24   SING  N  N  18  
1XI  C31  C30   DOUB  Y  N  19  
1XI  C31  C26   SING  Y  N  20  
1XI  C30  C29   SING  Y  N  21  
1XI  C24  C26   SING  N  N  22  
1XI  C26  C27   DOUB  Y  N  23  
1XI  C29  C28   DOUB  Y  N  24  
1XI  C27  C28   SING  Y  N  25  
1XI  C5   H5    SING  N  N  26  
1XI  C6   H6    SING  N  N  27  
1XI  C7   H7    SING  N  N  28  
1XI  N1   HN1   SING  N  N  29  
1XI  C3   H3    SING  N  N  30  
1XI  C3   H31   SING  N  N  31  
1XI  C33  H33   SING  N  N  32  
1XI  C33  H331  SING  N  N  33  
1XI  C33  H332  SING  N  N  34  
1XI  C2   H2    SING  N  N  35  
1XI  C24  H241  SING  N  N  36  
1XI  C24  H24   SING  N  N  37  
1XI  C27  H27   SING  N  N  38  
1XI  C28  H28   SING  N  N  39  
1XI  C29  H29   SING  N  N  40  
1XI  C30  H30   SING  N  N  41  
1XI  C31  H311  SING  N  N  42  
1XI  C20  H20   SING  N  N  43  
1XI  C20  H201  SING  N  N  44  
1XI  O9   HO9   SING  N  N  45  
1XI  O8   HO8   SING  N  N  46  
#   #
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
1XI  InChI             InChI                 1.03   "InChI=1S/C16H21N3O3S/c1-10(20)18-12-8-19-13(15(22)14(12)21)9-23-16(19)17-7-11-5-3-2-4-6-11/h2-6,12-15,21-22H,7-9H2,1H3,(H,18,20)/b17-16-/t12-,13+,14+,15+/m0/s1"  
1XI  InChIKey          InChI                 1.03   DWUFYAAHHCWFAW-OZFNUUMKSA-N  
1XI  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N[C@H]1CN2[C@H](CSC2=NCc3ccccc3)[C@@H](O)[C@@H]1O"  
1XI  SMILES            CACTVS                3.385  "CC(=O)N[CH]1CN2[CH](CSC2=NCc3ccccc3)[CH](O)[CH]1O"  
1XI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)N[C@H]1CN\2[C@H](CS/C2=N\Cc3ccccc3)[C@H]([C@@H]1O)O"  
1XI  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)NC1CN2C(CSC2=NCc3ccccc3)C(C1O)O"  
#
_pdbx_chem_comp_identifier.comp_id          1XI
_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       "~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1XI  "Create component"  2021-06-15  PDBE  
1XI  "Initial release"   2022-04-13  RCSB  
##
