data_S8P
#

_chem_comp.id                                   S8P
_chem_comp.name                                 "5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H14 N2 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-05
_chem_comp.pdbx_modified_date                   2020-04-17
_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                       226.295
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    S8P
_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       5R8O
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
S8P  N1   N1   N  0  1  N  N  N  41.248   3.301  75.003   0.691  -0.302  -0.213  N1   S8P   1  
S8P  C4   C1   C  0  1  N  N  N  41.535   2.091  75.631  -0.454  -0.977   0.014  C4   S8P   2  
S8P  C5   C2   C  0  1  N  N  N  39.866   3.595  74.610   1.974  -1.008  -0.185  C5   S8P   3  
S8P  C6   C3   C  0  1  N  N  S  39.822   4.756  73.601   3.106  -0.019  -0.472  C6   S8P   4  
S8P  C7   C4   C  0  1  N  N  N  38.405   5.212  73.261   4.462  -0.756  -0.533  C7   S8P   5  
S8P  C8   C5   C  0  1  N  N  N  38.506   5.503  71.772   5.456   0.231   0.120  C8   S8P   6  
S8P  N    N2   N  0  1  Y  N  N  43.951   2.684  75.907  -1.832   1.013  -0.267  N    S8P   7  
S8P  C    C6   C  0  1  N  N  N  45.311  -0.709  77.410  -5.466  -0.406   0.311  C    S8P   8  
S8P  O    O1   O  0  1  N  N  N  40.676   1.250  75.870  -0.421  -2.169   0.248  O    S8P   9  
S8P  C1   C7   C  0  1  Y  N  N  44.618   0.458  76.844  -4.007  -0.074   0.126  C1   S8P  10  
S8P  C2   C8   C  0  1  Y  N  N  43.295   0.519  76.558  -2.959  -0.921   0.209  C2   S8P  11  
S8P  C3   C9   C  0  1  Y  N  N  42.948   1.816  76.019  -1.749  -0.267  -0.020  C3   S8P  12  
S8P  C9   C10  C  0  1  N  N  N  39.518   4.491  71.325   4.582   1.447   0.498  C9   S8P  13  
S8P  O1   O2   O  0  1  N  N  N  40.363   4.237  72.437   3.242   0.920   0.617  O1   S8P  14  
S8P  S    S1   S  0  1  Y  N  N  45.388   1.953  76.456  -3.328   1.462  -0.234  S    S8P  15  
S8P  H1   H1   H  0  1  N  N  N  41.976   3.962  74.822   0.664   0.649  -0.400  H1   S8P  16  
S8P  H2   H2   H  0  1  N  N  N  39.288   3.871  75.504   2.122  -1.453   0.799  H2   S8P  17  
S8P  H3   H3   H  0  1  N  N  N  39.423   2.699  74.149   1.975  -1.791  -0.943  H3   S8P  18  
S8P  H4   H4   H  0  1  N  N  N  40.406   5.605  73.985   2.919   0.510  -1.407  H4   S8P  19  
S8P  H5   H5   H  0  1  N  N  N  38.131   6.115  73.826   4.417  -1.685   0.035  H5   S8P  20  
S8P  H6   H6   H  0  1  N  N  N  37.672   4.417  73.463   4.742  -0.955  -1.567  H6   S8P  21  
S8P  H7   H7   H  0  1  N  N  N  38.858   6.529  71.588   5.902  -0.211   1.011  H7   S8P  22  
S8P  H8   H8   H  0  1  N  N  N  37.540   5.351  71.269   6.230   0.520  -0.591  H8   S8P  23  
S8P  H9   H9   H  0  1  N  N  N  46.378  -0.475  77.541  -5.735  -0.287   1.361  H9   S8P  24  
S8P  H10  H10  H  0  1  N  N  N  44.868  -0.961  78.385  -6.071   0.265  -0.298  H10  S8P  25  
S8P  H11  H11  H  0  1  N  N  N  45.205  -1.565  76.727  -5.645  -1.436   0.005  H11  S8P  26  
S8P  H12  H12  H  0  1  N  N  N  42.596  -0.290  76.711  -3.047  -1.975   0.426  H12  S8P  27  
S8P  H13  H13  H  0  1  N  N  N  39.014   3.564  71.013   4.910   1.869   1.448  H13  S8P  28  
S8P  H14  H14  H  0  1  N  N  N  40.107   4.889  70.485   4.623   2.202  -0.287  H14  S8P  29  
#   #
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
S8P  C9  C8   SING  N  N   1  
S8P  C9  O1   SING  N  N   2  
S8P  C8  C7   SING  N  N   3  
S8P  O1  C6   SING  N  N   4  
S8P  C7  C6   SING  N  N   5  
S8P  C6  C5   SING  N  N   6  
S8P  C5  N1   SING  N  N   7  
S8P  N1  C4   SING  N  N   8  
S8P  C4  O    DOUB  N  N   9  
S8P  C4  C3   SING  N  N  10  
S8P  N   C3   DOUB  Y  N  11  
S8P  N   S    SING  Y  N  12  
S8P  C3  C2   SING  Y  N  13  
S8P  S   C1   SING  Y  N  14  
S8P  C2  C1   DOUB  Y  N  15  
S8P  C1  C    SING  N  N  16  
S8P  N1  H1   SING  N  N  17  
S8P  C5  H2   SING  N  N  18  
S8P  C5  H3   SING  N  N  19  
S8P  C6  H4   SING  N  N  20  
S8P  C7  H5   SING  N  N  21  
S8P  C7  H6   SING  N  N  22  
S8P  C8  H7   SING  N  N  23  
S8P  C8  H8   SING  N  N  24  
S8P  C   H9   SING  N  N  25  
S8P  C   H10  SING  N  N  26  
S8P  C   H11  SING  N  N  27  
S8P  C2  H12  SING  N  N  28  
S8P  C9  H13  SING  N  N  29  
S8P  C9  H14  SING  N  N  30  
#   #
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
S8P  InChI             InChI                 1.03   "InChI=1S/C10H14N2O2S/c1-7-5-9(12-15-7)10(13)11-6-8-3-2-4-14-8/h5,8H,2-4,6H2,1H3,(H,11,13)/t8-/m0/s1"  
S8P  InChIKey          InChI                 1.03   PYHOSVJXCWPVCG-QMMMGPOBSA-N  
S8P  SMILES_CANONICAL  CACTVS                3.385  "Cc1snc(c1)C(=O)NC[C@@H]2CCCO2"  
S8P  SMILES            CACTVS                3.385  "Cc1snc(c1)C(=O)NC[CH]2CCCO2"  
S8P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(ns1)C(=O)NC[C@@H]2CCCO2"  
S8P  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(ns1)C(=O)NCC2CCCO2"  
#
_pdbx_chem_comp_identifier.comp_id          S8P
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-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
S8P  "Create component"  2020-03-05  RCSB  
S8P  "Initial release"   2020-04-22  RCSB  
##
