data_T6M
#

_chem_comp.id                                   T6M
_chem_comp.name                                 "1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 Cl N2 O3 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                       302.777
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T6M
_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       5RFF
_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
T6M  N1   N1   N   0  1  N  N  N  5.924  -5.437  24.469  -1.086  -0.453   0.000  N1   T6M   1  
T6M  C4   C1   C   0  1  N  N  N  6.757  -4.282  24.117  -1.627   0.002   1.289  C4   T6M   2  
T6M  C5   C2   C   0  1  N  N  N  7.586  -4.667  22.926  -3.144  -0.227   1.292  C5   T6M   3  
T6M  C6   C3   C   0  1  Y  N  N  4.046  -4.314  26.087   1.657  -0.673  -0.027  C6   T6M   4  
T6M  C7   C4   C   0  1  Y  N  N  4.334  -3.003  26.403   2.260  -0.372   1.180  C7   T6M   5  
T6M  C8   C5   C   0  1  Y  N  N  3.313  -2.073  26.454   3.451   0.328   1.201  C8   T6M   6  
T6M  C10  C6   C   0  1  Y  N  N  1.732  -3.779  25.853   3.439   0.422  -1.193  C10  T6M   7  
T6M  N    N2   N   0  1  N  N  N  6.718  -5.063  21.815  -3.705   0.329   0.053  N    T6M   8  
T6M  C    C7   C   0  1  N  N  N  7.951  -3.598  20.317  -5.264   1.800  -1.182  C    T6M   9  
T6M  O    O1   O   0  1  N  N  N  5.907  -4.658  19.750  -5.135   1.608   1.166  O    T6M  10  
T6M  C1   C8   C   0  1  N  N  N  6.771  -4.487  20.598  -4.698   1.239   0.097  C1   T6M  11  
T6M  C11  C9   C   0  1  Y  N  N  2.755  -4.706  25.801   2.247  -0.278  -1.213  C11  T6M  12  
T6M  C2   C10  C   0  1  N  N  N  5.788  -6.138  22.165  -3.164  -0.126  -1.236  C2   T6M  13  
T6M  C3   C11  C   0  1  N  N  N  4.986  -5.763  23.383  -1.648   0.102  -1.239  C3   T6M  14  
T6M  C9   C12  C   0  1  Y  N  N  2.026  -2.475  26.177   4.040   0.728   0.015  C9   T6M  15  
T6M  O1   O2   O   0  1  N  N  N  6.420  -5.072  26.844   0.077  -2.290   1.167  O1   T6M  16  
T6M  O2   O3   O   0  1  N  N  N  4.778  -6.796  26.161   0.060  -2.187  -1.330  O2   T6M  17  
T6M  S    S1   S   0  1  N  N  N  5.350  -5.498  25.999   0.138  -1.566  -0.054  S    T6M  18  
T6M  CL1  CL1  CL  0  0  N  N  N  0.738  -1.308  26.241   5.536   1.609   0.042  CL1  T6M  19  
T6M  H7   H1   H   0  1  N  N  N  6.119  -3.421  23.868  -1.169  -0.566   2.099  H7   T6M  20  
T6M  H6   H2   H   0  1  N  N  N  7.412  -4.021  24.961  -1.417   1.064   1.419  H6   T6M  21  
T6M  H9   H3   H   0  1  N  N  N  8.202  -3.809  22.619  -3.352  -1.295   1.342  H9   T6M  22  
T6M  H8   H4   H   0  1  N  N  N  8.240  -5.510  23.195  -3.587   0.276   2.152  H8   T6M  23  
T6M  H10  H5   H   0  1  N  N  N  5.351  -2.705  26.609   1.801  -0.685   2.106  H10  T6M  24  
T6M  H11  H6   H   0  1  N  N  N  3.522  -1.044  26.708   3.922   0.564   2.144  H11  T6M  25  
T6M  H12  H7   H   0  1  N  N  N  0.715  -4.074  25.642   3.900   0.731  -2.119  H12  T6M  26  
T6M  H    H8   H   0  1  N  N  N  7.868  -3.188  19.300  -5.676   0.989  -1.783  H    T6M  27  
T6M  H14  H9   H   0  1  N  N  N  7.970  -2.773  21.044  -6.051   2.516  -0.948  H14  T6M  28  
T6M  H1   H10  H   0  1  N  N  N  8.879  -4.183  20.402  -4.473   2.300  -1.741  H1   T6M  29  
T6M  H13  H11  H   0  1  N  N  N  2.545  -5.732  25.538   1.778  -0.517  -2.156  H13  T6M  30  
T6M  H3   H12  H   0  1  N  N  N  5.105  -6.315  21.321  -3.375  -1.188  -1.366  H3   T6M  31  
T6M  H2   H13  H   0  1  N  N  N  6.357  -7.056  22.374  -3.624   0.440  -2.046  H2   T6M  32  
T6M  H5   H14  H   0  1  N  N  N  4.357  -4.889  23.160  -1.439   1.171  -1.289  H5   T6M  33  
T6M  H4   H15  H   0  1  N  N  N  4.348  -6.607  23.683  -1.204  -0.400  -2.099  H4   T6M  34  
#   #
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
T6M  C1   C    SING  N  N   1  
T6M  C1   O    DOUB  N  N   2  
T6M  N    C1   SING  N  N   3  
T6M  C2   N    SING  N  N   4  
T6M  C3   C2   SING  N  N   5  
T6M  N1   C3   SING  N  N   6  
T6M  N1   C4   SING  N  N   7  
T6M  C4   C5   SING  N  N   8  
T6M  C5   N    SING  N  N   9  
T6M  S    N1   SING  N  N  10  
T6M  S    O1   DOUB  N  N  11  
T6M  S    O2   DOUB  N  N  12  
T6M  C6   S    SING  N  N  13  
T6M  C7   C6   DOUB  Y  N  14  
T6M  C8   C7   SING  Y  N  15  
T6M  C9   C8   DOUB  Y  N  16  
T6M  CL1  C9   SING  N  N  17  
T6M  C9   C10  SING  Y  N  18  
T6M  C10  C11  DOUB  Y  N  19  
T6M  C11  C6   SING  Y  N  20  
T6M  C4   H7   SING  N  N  21  
T6M  C4   H6   SING  N  N  22  
T6M  C5   H9   SING  N  N  23  
T6M  C5   H8   SING  N  N  24  
T6M  C7   H10  SING  N  N  25  
T6M  C8   H11  SING  N  N  26  
T6M  C10  H12  SING  N  N  27  
T6M  C    H    SING  N  N  28  
T6M  C    H14  SING  N  N  29  
T6M  C    H1   SING  N  N  30  
T6M  C11  H13  SING  N  N  31  
T6M  C2   H3   SING  N  N  32  
T6M  C2   H2   SING  N  N  33  
T6M  C3   H5   SING  N  N  34  
T6M  C3   H4   SING  N  N  35  
#   #
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
T6M  SMILES            ACDLabs               12.01  "N1(CCN(CC1)C(C)=O)S(c2ccc(cc2)Cl)(=O)=O"  
T6M  InChI             InChI                 1.03   "InChI=1S/C12H15ClN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-4-2-11(13)3-5-12/h2-5H,6-9H2,1H3"  
T6M  InChIKey          InChI                 1.03   VTRBWFKJTCGLDP-UHFFFAOYSA-N  
T6M  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2"  
T6M  SMILES            CACTVS                3.385  "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2"  
T6M  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl"  
T6M  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl"  
#   #
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
T6M  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one"  
T6M  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[4-(4-chlorophenyl)sulfonylpiperazin-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
T6M  "Create component"  2020-03-16  RCSB  
T6M  "Initial release"   2020-03-25  RCSB  
##
