data_T8J
#

_chem_comp.id                                   T8J
_chem_comp.name                                 "1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 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                    2020-03-16
_chem_comp.pdbx_modified_date                   2020-03-20
_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                       238.306
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T8J
_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       5RFV
_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
T8J  N1   N1   N  0  1  N  N  N   8.250  -2.787  23.526   0.099   0.792   0.442  N1   T8J   1  
T8J  C4   C1   C  0  1  N  N  N   8.782  -1.995  22.417   1.260   1.684   0.572  C4   T8J   2  
T8J  C5   C2   C  0  1  N  N  N   7.694  -1.717  21.394   2.314   1.271  -0.463  C5   T8J   3  
T8J  C6   C3   C  0  1  N  N  N   8.393  -2.495  24.843  -1.133   1.297   0.233  C6   T8J   4  
T8J  C7   C4   C  0  1  Y  N  N   8.684  -3.586  25.715  -2.256   0.397  -0.048  C7   T8J   5  
T8J  C8   C5   C  0  1  Y  N  N   9.579  -4.607  25.464  -3.233   0.615  -0.977  C8   T8J   6  
T8J  C10  C6   C  0  1  Y  N  N   8.674  -5.295  27.467  -3.960  -1.405  -0.180  C10  T8J   7  
T8J  N    N2   N  0  1  N  N  N   6.951  -2.928  21.015   2.522  -0.181  -0.368  N    T8J   8  
T8J  C    C7   C  0  1  N  N  N   7.140  -2.555  18.579   4.953   0.229  -0.165  C    T8J   9  
T8J  O    O1   O  0  1  N  N  N   5.750  -4.184  19.603   3.900  -1.875   0.020  O    T8J  10  
T8J  C1   C8   C  0  1  N  N  N   6.559  -3.280  19.774   3.755  -0.685  -0.164  C1   T8J  11  
T8J  C2   C9   C  0  1  N  N  N   6.524  -3.746  22.151   1.361  -1.072  -0.498  C2   T8J  12  
T8J  C3   C10  C  0  1  N  N  N   7.693  -4.052  23.055   0.307  -0.659   0.537  C3   T8J  13  
T8J  C9   C11  C  0  1  Y  N  N   9.449  -5.638  26.415  -4.165  -0.394  -1.033  C9   T8J  14  
T8J  O1   O2   O  0  1  N  N  N   8.289  -1.354  25.287  -1.314   2.499   0.278  O1   T8J  15  
T8J  S    S1   S  0  1  Y  N  N   7.913  -3.795  27.241  -2.556  -1.140   0.752  S    T8J  16  
T8J  H7   H1   H  0  1  N  N  N   9.167  -1.040  22.805   0.952   2.714   0.390  H7   T8J  17  
T8J  H8   H2   H  0  1  N  N  N   9.600  -2.551  21.934   1.678   1.596   1.575  H8   T8J  18  
T8J  H9   H3   H  0  1  N  N  N   6.988  -0.989  21.820   1.964   1.526  -1.463  H9   T8J  19  
T8J  H10  H4   H  0  1  N  N  N   8.159  -1.292  20.492   3.251   1.789  -0.258  H10  T8J  20  
T8J  H11  H5   H  0  1  N  N  N  10.285  -4.614  24.647  -3.270   1.492  -1.605  H11  T8J  21  
T8J  H13  H6   H  0  1  N  N  N   8.553  -5.905  28.350  -4.597  -2.273  -0.095  H13  T8J  22  
T8J  H    H7   H  0  1  N  N  N   6.720  -2.976  17.654   4.899   0.899   0.693  H    T8J  23  
T8J  H2   H8   H  0  1  N  N  N   6.889  -1.486  18.642   5.864  -0.366  -0.106  H2   T8J  24  
T8J  H1   H9   H  0  1  N  N  N   8.233  -2.676  18.573   4.961   0.816  -1.084  H1   T8J  25  
T8J  H3   H10  H  0  1  N  N  N   5.759  -3.200  22.722   0.943  -0.984  -1.501  H3   T8J  26  
T8J  H4   H11  H  0  1  N  N  N   6.099  -4.689  21.778   1.669  -2.102  -0.319  H4   T8J  27  
T8J  H5   H12  H  0  1  N  N  N   7.353  -4.651  23.913   0.657  -0.914   1.537  H5   T8J  28  
T8J  H6   H13  H  0  1  N  N  N   8.459  -4.611  22.497  -0.630  -1.177   0.331  H6   T8J  29  
T8J  H12  H14  H  0  1  N  N  N   9.921  -6.604  26.313  -5.004  -0.371  -1.713  H12  T8J  30  
#   #
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
T8J  C1   C    SING  N  N   1  
T8J  C1   O    DOUB  N  N   2  
T8J  N    C1   SING  N  N   3  
T8J  C2   N    SING  N  N   4  
T8J  C3   C2   SING  N  N   5  
T8J  N1   C3   SING  N  N   6  
T8J  N1   C4   SING  N  N   7  
T8J  C4   C5   SING  N  N   8  
T8J  C5   N    SING  N  N   9  
T8J  C6   N1   SING  N  N  10  
T8J  O1   C6   DOUB  N  N  11  
T8J  C6   C7   SING  N  N  12  
T8J  C7   C8   DOUB  Y  N  13  
T8J  C9   C8   SING  Y  N  14  
T8J  C10  C9   DOUB  Y  N  15  
T8J  S    C10  SING  Y  N  16  
T8J  C7   S    SING  Y  N  17  
T8J  C4   H7   SING  N  N  18  
T8J  C4   H8   SING  N  N  19  
T8J  C5   H9   SING  N  N  20  
T8J  C5   H10  SING  N  N  21  
T8J  C8   H11  SING  N  N  22  
T8J  C10  H13  SING  N  N  23  
T8J  C    H    SING  N  N  24  
T8J  C    H2   SING  N  N  25  
T8J  C    H1   SING  N  N  26  
T8J  C2   H3   SING  N  N  27  
T8J  C2   H4   SING  N  N  28  
T8J  C3   H5   SING  N  N  29  
T8J  C3   H6   SING  N  N  30  
T8J  C9   H12  SING  N  N  31  
#   #
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
T8J  SMILES            ACDLabs               12.01  "N1(CCN(CC1)C(C)=O)C(c2cccs2)=O"  
T8J  InChI             InChI                 1.03   "InChI=1S/C11H14N2O2S/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3"  
T8J  InChIKey          InChI                 1.03   VSORHSQQVYIMDG-UHFFFAOYSA-N  
T8J  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N1CCN(CC1)C(=O)c2sccc2"  
T8J  SMILES            CACTVS                3.385  "CC(=O)N1CCN(CC1)C(=O)c2sccc2"  
T8J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)C(=O)c2cccs2"  
T8J  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)C(=O)c2cccs2"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
T8J  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one"  
T8J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-(4-thiophen-2-ylcarbonylpiperazin-1-yl)ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T8J  "Create component"  2020-03-16  RCSB  
T8J  "Initial release"   2020-03-25  RCSB  
##
